Datasets:

liupf

/

ChEBI-20-MM

like 1

CCCCCC/C=C/C=C\CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

The molecule is an octadecadienoyl-CoA(4-) in which the double bonds are located at positions 9 and 11 of the acyl group and have Z and E geometry, respectively. It is an (11E)-Delta(11)-fatty acyl-CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (9Z,11E)-octadecadienoyl-CoA.

InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-12,26-28,32-34,38,49-50H,4-8,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b10-9+,12-11-/t28-,32-,33-,34+,38-/m1/s1

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(9Z,11E)-octadeca-9,11-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

[C][C][C][C][C][C][/C][=C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O

The molecule is a steroid sulfate that is 21-hydroxypregnenolone in which both hydroxy hydrogens have been replaced by sulfo groups. It has a role as a human blood serum metabolite. It is a steroid sulfate and a 20-oxo steroid. It derives from a 21-hydroxypregnenolone. It is a conjugate acid of a 21-hydroxypregnenolone disulfate anion and a 21-hydroxypregnenolone disulfate(2-).

InChI=1S/C21H32O9S2/c1-20-9-7-14(30-32(26,27)28)11-13(20)3-4-15-16-5-6-18(19(22)12-29-31(23,24)25)21(16,2)10-8-17(15)20/h3,14-18H,4-12H2,1-2H3,(H,23,24,25)(H,26,27,28)/t14-,15-,16-,17-,18+,20-,21-/m0/s1

[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-sulfooxyacetyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][=Branch2][C][C][=C][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@@][Ring1][O][Ring1][#C][C][C@@H1][Ring2][Ring1][Ring2][C][C][C@@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]

CN=C(O)c1cc(C#N)cc(C)c1N=C(O)c1cc(Br)nn1-c1ncccc1Cl

The molecule is a carboxamide that is chlorantraniliprole in which the chlorine atom attached to the phenyl ring has been replaced by a cyano group. A ryanodine receptor agonist, it is used as insecticide for the control of whitefly, thrips, aphids, fruitflies, and fruit worms in crops such as onions, potatoes and tomatoes. It is highly toxic to honeybees. It has a role as a ryanodine receptor agonist. It is a pyrazole insecticide, a nitrile, an organochlorine compound, an organobromine compound, a member of pyridines and a secondary carboxamide.

InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29)

5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide

[C][N][=C][Branch1][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][C][C][=C][Ring1][=Branch2][N][=C][Branch1][C][O][C][=C][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl]

C[C@@H]1O[C@@H](CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O

The molecule is a pyranonaphthoquinone antibiotic from strain OS-3966 of Streptomyces rosa var. notoensis. It has a role as a bacterial metabolite. It is a benzoisochromanequinone, an organooxygen heterocyclic antibiotic, a member of p-quinones and a monocarboxylic acid.

InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m0/s1

2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid

[C][C@@H1][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][N][=O]

CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)C[C@@H]45

The molecule is a quassinoid isolated from Ailanthus malabarica and Quassia indica and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone.

InChI=1S/C20H26O7/c1-8-4-10(21)16(24)18(2)9(8)5-12-20-7-26-19(3,11(20)6-13(22)27-12)17(25)14(23)15(18)20/h4,9,11-12,14-17,23-25H,5-7H2,1-3H3/t9-,11-,12+,14+,15+,16+,17-,18-,19-,20+/m0/s1

(1R,2R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione

[C][C][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][C][C][O][C][C@@][Ring1][#Branch2][C@@H1][Branch1][Branch2][C][C@@H1][Ring2][Ring1][Branch1][Ring1][#C][O][C][=Branch1][C][=O][C][C@@H1][Ring1][=N][Ring1][=Branch2]

CN(C)CCCSc1ccccc1N=C(O)/C=C/c1ccccc1

The molecule is an aryl sulfide that is (2E)-3-phenyl-N-(2-sulfanylphenyl)prop-2-enamide in which the hydrogen of the thiol group is substituted by a 3-(dimethylamino)propyl group. It is a 5-hydroxytryptamine receptor antagonist and an inhibitor of SARS-CoV replication. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an antiviral agent and an anticoronaviral agent. It is a tertiary amino compound, a secondary carboxamide, a member of cinnamamides and an aryl sulfide. It is a conjugate base of a cinanserin(1+).

InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)/b14-13+

(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide

[C][N][Branch1][C][C][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]

O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

The molecule is a carbohydrate acid that is heptanoic acid substituted by hydroxy groups at C-2, C-3, C-4, C-5, C-6, and C-7. It has a role as a metabolite. It is a carbohydrate acid and a monocarboxylic acid. It derives from a heptanoic acid.

InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6-/m1/s1

(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid

[O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]

COc1c(O)c2c3c(c4c(c(O)c3c1O)C(C)(C)[C@@H](C)O4)C(C)=CC2=O

The molecule is an organic heterotetracyclic compound that is 8,9-dihydro-4H-phenaleno[1,2-b]furan substituted by methyl groups at positions 1,8,8 and 9R, hydroxy groups at positions 3,4 and 7, methoxy group at position 5 and oxo group at position 6. It is isolated from the soil fungus, Penicillium herquei. It has a role as a fungal metabolite and an antibacterial agent. It is an organic heterotetracyclic compound, a member of phenols, an enone and a polyketide. It is a conjugate acid of a deoxyherqueinone(1-).

InChI=1S/C20H20O6/c1-7-6-9(21)11-12-10(7)18-14(20(3,4)8(2)26-18)15(22)13(12)17(24)19(25-5)16(11)23/h6,8,22-24H,1-5H3/t8-/m1/s1

(9R)-4,6,7-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one

[C][O][C][=C][Branch1][C][O][C][=C][C][=Branch2][Ring1][=C][=C][C][=Branch1][N][=C][Branch1][C][O][C][Ring1][#Branch1][=C][Ring1][N][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][C][O][Ring1][=N][C][Branch1][C][C][=C][C][Ring2][Ring1][Ring2][=O]

O=C(O)C1=C[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@@H]3C(C(=O)O)OC(O[C@H]4[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@@H]5C(C(=O)O)OC(O[C@H]6[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@@H]7C(C(=O)O)OC(O[C@H]8[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]8CO)[C@H](O)[C@H]7O)O[C@@H]6CO)[C@H](O)[C@H]5O)O[C@@H]4COS(=O)(=O)O)[C@H](O)[C@H]3O)O[C@@H]2CO)O1

The molecule is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.

InChI=1S/C48H76N4O55S5/c53-2-8-27(17(58)12(41(76)93-8)49-108(77,78)79)99-46-24(65)21(62)31(34(105-46)38(70)71)102-43-14(51-110(83,84)85)19(60)29(10(4-55)96-43)100-47-25(66)22(63)33(36(106-47)40(74)75)104-44-15(52-111(86,87)88)20(61)30(11(97-44)5-92-112(89,90)91)101-48-26(67)23(64)32(35(107-48)39(72)73)103-42-13(50-109(80,81)82)18(59)28(9(3-54)95-42)98-45-16(57)6(56)1-7(94-45)37(68)69/h1,6,8-36,41-67,76H,2-5H2,(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)/t6-,8+,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34?,35?,36?,41-,42+,43+,44+,45-,46?,47?,48?/m0/s1

(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(3S,4R,5R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(3S,4R,5R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(3S,4R,5R)-2-carboxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

[O][=C][Branch1][C][O][C][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][=C][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][N][#Branch1][O][C@@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][Branch2][#Branch2][#C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Branch2][#Branch2][O][C@@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][Branch2][#Branch1][C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Branch1][Branch1][O][C@@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][Branch2][Ring1][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][O][O][C@@H1][Ring2][Ring2][Branch2][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Branch1][O][O][C@@H1][Ring2][=Branch1][Ring1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][Ring2][O][O][C@@H1][Ring2][Branch2][C][C][O][O][Ring2][Branch2][=N]

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

The molecule is a phosphatidylethanolamine 36:1 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine.

InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,39H,3-16,18,20-38,42H2,1-2H3,(H,45,46)/b19-17-/t39-/m1/s1

2-azaniumylethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate

[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

CCCCCCCCCCCCCCCC(O)=NCCc1c[nH]c2ccc(O)cc12

The molecule is an N-acylserotonin obtained by formal condensation of the carboxy group of hexadecanoic acid with the primary amino group of serotonin. It derives from a hexadecanoic acid.

InChI=1S/C26H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(30)27-19-18-22-21-28-25-17-16-23(29)20-24(22)25/h16-17,20-21,28-29H,2-15,18-19H2,1H3,(H,27,30)

N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]hexadecanamide

[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1]

CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1

The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of azilsartan with the hydroxy group of 4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one. A prodrug for azilsartan, it is used for treatment of hypertension. It has a role as a prodrug, an angiotensin receptor antagonist and an antihypertensive agent. It is a member of benzimidazoles, a dioxolane, a cyclic carbonate ester, a 1,2,4-oxadiazole, an aromatic ether and a carboxylic ester. It derives from an azilsartan. It is a conjugate acid of an azilsartan medoxomil(1-).

InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

[C][C][O][C][=N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][O][C][=Ring1][=Branch1][C][=C][Ring1][P][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][C][=O][O][NH1][Ring1][=Branch1][C][=C][Ring2][Ring1][C]

C[C@H](C(=O)C(=O)O)c1c[nH]c2ccccc12

The molecule is the (S)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid. It is a conjugate acid of a (S)-3-(indol-3-yl)-2-oxobutyrate. It is an enantiomer of a (R)-3-(indol-3-yl)-2-oxobutyric acid.

InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m0/s1

(3S)-3-(1H-indol-3-yl)-2-oxobutanoic acid

[C][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]

O=C(/C=C/c1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O

The molecule is the 1-carboxy-2-(2,4-dihydroxyphenyl)ethyl ester of trans-caffeic acid. It has a role as a non-steroidal anti-inflammatory drug, an antioxidant, a serine proteinase inhibitor, a peripheral nervous system drug, an EC 1.1.1.21 (aldehyde reductase) inhibitor and a plant metabolite. It is a polyphenol, a phenylpropanoid, a carboxylic ester and a monocarboxylic acid. It derives from a trans-caffeic acid. It is a conjugate acid of a rosmarinate.

InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+

3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid

[O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O]

CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)C/C=C/C(=O)[C@]23C(O)=N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C

The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.

InChI=1S/C32H38N2O3/c1-19-9-7-10-24-16-20(2)22(4)30-27(17-23-18-33-26-12-6-5-11-25(23)26)34-31(37)32(24,30)29(36)14-8-13-28(35)21(3)15-19/h5-8,10-12,14-16,18-19,22,24,27-28,30,33,35H,9,13,17H2,1-4H3,(H,34,37)/b10-7+,14-8+,21-15+/t19-,22+,24-,27-,28-,30-,32+/m0/s1

(1S,3E,6S,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione

[C][C][=C][C@@H1][/C][=C][/C][C@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C@@H1][Branch1][C][O][C][/C][=C][/C][=Branch1][C][=O][C@][Ring1][P][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][S][C@@H1][Ring2][Ring2][Ring1][C]

O=C1C=C2C[C@@H](C(=O)[O-])NC2=CC1=O

The molecule is conjugate base of L-dopachrome. It has a role as a human metabolite. It is a conjugate base of a L-dopachrome.

InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m0/s1

(2S)-5,6-dioxo-2,3-dihydro-1H-indole-2-carboxylate

[O][=C][C][=C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][Ring1][Branch2][=C][C][Ring1][N][=O]

NNc1ccc(Cl)cc1

The molecule is phenylhydrazine substituted at the para position by a chloro group. It is a member of phenylhydrazines and a member of monochlorobenzenes.

InChI=1S/C6H7ClN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2

(4-chlorophenyl)hydrazine

[N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]

CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1

The molecule is a member of the class of indoles that is 1H-indole substituted by a isopropyl group at position 5, a tert-butylsulfanediyl group at position 3, a 4-chlorobenzyl group at position 1 and a 2-carboxy-2-methylpropyl group at position 2. It acts as an inhibitor of arachidonate 5-lipoxygenase. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent and a leukotriene antagonist. It is an aryl sulfide, a member of indoles, a monocarboxylic acid and a member of monochlorobenzenes.

InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid

[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][S][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][N][Ring2][Ring1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]

CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O

The molecule is an amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence. It is an amino trisaccharide and a glucosamine oligosaccharide.

InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(7(3-23)33-18(9)32)36-20-15(31)13(29)17(8(4-24)35-20)37-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16-,17+,18?,19-,20+/m1/s1

N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

[C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Ring2][Ring1][S][O]

CC(C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

The molecule is a 26-oxo steroid resulting from the oxidation of one of the terminal methyl groups of cholesterol to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a cholestanoid, a 26-oxo steroid, a 3beta-sterol, an oxysterol, a steroid aldehyde and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.

InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,17-19,21-25,29H,5-7,9-16H2,1-4H3/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanal

[C][C][Branch1][Ring1][C][=O][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]

O=C(O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1

The molecule is a prostanoid that is 18,19,20-trinor-prostaglandin D2 in which one of the terminal methyl hydrogens has been replaced by a phenyl group. It has a role as a human metabolite. It is a beta-hydroxy ketone, an alicyclic ketone, a hydroxy monocarboxylic acid, an olefinic compound, an oxo monocarboxylic acid, a secondary alcohol and a prostanoid.

InChI=1S/C23H30O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-21,24-25H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t18-,19+,20+,21-/m0/s1

(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid

[O][=C][Branch1][C][O][C][C][C][/C][=C][\C][C@H1][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][/C][=C][/C@@H1][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]

CCCCCCCC/C=C\CCCCCCCC(O)=N[C@@H](CC(C)C)C(=O)O

The molecule is an L-leucine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-leucine. It is a L-leucine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-leucinate.

InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,25,26)(H,27,28)/b12-11-/t22-/m0/s1

(2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid

[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]

CC1(C)Oc2c(O)cc(O)c3c2C1Cc1c-3oc2cc(O)cc(O)c2c1=O

The molecule is an extended flavonoid that is 5a,6-dihydro-5H,7H-[1]benzofuro[3,4-bc]xanthen-7-one substituted by hydroxy groups at positions 1, 3, 8 and 10 and geminal methyl groups at position 5. It is isolated from the tree barks of Artocarpus lanceifolius and exhibits cytotoxicity against human murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.

InChI=1S/C20H16O7/c1-20(2)9-5-8-17(25)15-10(22)3-7(21)4-13(15)26-18(8)16-11(23)6-12(24)19(27-20)14(9)16/h3-4,6,9,21-24H,5H2,1-2H3

6,8,17,19-tetrahydroxy-14,14-dimethyl-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one

[C][C][Branch1][C][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][N][C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O]

O=C(O[C@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

The molecule is a gallate ester that is the tetraester obtained by the formal condensation of hydroxy groups at positions 1, 2, 3 and 4 of alpha-D-glucose with the carboxy group of four molecules of gallic acid respectively. It has a role as a plant metabolite. It is a galloyl alpha-D-glucose and a gallate ester.

InChI=1S/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34-/m1/s1

[(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate

[O][=C][Branch2][#Branch1][#Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Ring2][Ring1][S][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]

COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1

The molecule is a 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole that has S configuration at the sulfur atom. An inhibitor of gastric acid secretion, it is used (generally as its sodium or magnesium salt) for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has a role as a histamine antagonist, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an anti-ulcer drug and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a conjugate acid of an esomeprazole(1-). It is an enantiomer of a (R)-omeprazole.

InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1

6-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole

[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][S@@][=Branch1][C][=O][C][C][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1]

CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

The molecule is a glycophytoceramide having a 4-O-benzyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.

InChI=1S/C57H105NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-52(61)58-49(53(62)50(60)43-39-34-32-30-28-16-14-12-10-8-6-4-2)47-66-57-55(64)54(63)56(51(45-59)67-57)65-46-48-41-37-36-38-42-48/h36-38,41-42,49-51,53-57,59-60,62-64H,3-35,39-40,43-47H2,1-2H3,(H,58,61)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1

N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide

[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][#C][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Ring1][P][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

CC(C)C(=O)/C=C\C=C(\[O-])C(=O)O

The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy group of (2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 6-oxo monocarboxylic acid anion. It is a conjugate base of a (2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoic acid.

InChI=1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/p-1/b4-3-,8-5+

(2E,4Z)-1-hydroxy-7-methyl-1,6-dioxoocta-2,4-dien-2-olate

[C][C][Branch1][C][C][C][=Branch1][C][=O][/C][=C][\C][=C][Branch1][C][\O-1][C][=Branch1][C][=O][O]

Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)O2)c(=O)nc1[O-]

The molecule is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-vancosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-vancosamine.

InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-1/t9-,10-,11+,12+,13+,14+,17-/m0/s1

[(2R,4S,5S,6S)-4-azaniumyl-5-hydroxy-4,6-dimethyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate

[C][C][=C][N][Branch2][Branch1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][#Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C][C@][Branch1][C][C][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O-1]

CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN

The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine.

InChI=1S/C25H44NO10P/c1-2-3-6-9-19(28)12-13-22-21(23(29)16-24(22)30)10-7-4-5-8-11-25(31)36-20(17-27)18-35-37(32,33)34-15-14-26/h4,7,12-13,19-22,24,27-28,30H,2-3,5-6,8-11,14-18,26H2,1H3,(H,32,33)/b7-4-,13-12+/t19-,20+,21+,22+,24+/m0/s1

2-azaniumylethyl [(2R)-3-hydroxy-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] phosphate

[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]

N=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@H]4Nc5[nH]c(=N)nc([O-])c5N[C@H]4C(S)=C3S)[C@@H](O)[C@H]2O)c([O-])n1.[Mo+2].[O].[O]

The molecule is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of Mo(VI)-molybdopterin cytosine dinucleotide. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor.

InChI=1S/C19H26N8O13P2S2.Mo.2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;;/q;+2;;/p-4/t5-,6-,8+,10-,11-,16-,17-;;;/m1.../s1

[[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfido-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;dioxomolybdenum(2+)

[N][=C][C][=C][N][Branch2][Branch1][P][C@@H1][O][C@H1][Branch2][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@H1][N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O-1][C][=Ring1][Branch2][N][C@H1][Ring1][N][C][Branch1][C][S][=C][Ring1][P][S][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][O][C][Branch1][C][O-1][=N][Ring2][Ring2][O].[Mo+2].[OH0].[OH0]

C/C1=C\C=C(\C(C)C)CC/C(C)=C/CC1

The molecule is a sesquiterpenoid derived from germacrane by dehydrogenation at the 1,2- 3,4- and 7,8-positions. It is a germacrene and a sesquiterpene.

InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,11-12H,5,7-8,10H2,1-4H3/b13-6+,14-9+,15-11+

(1E,3E,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-1,3,7-triene

[C][/C][=C][\C][=C][Branch1][=Branch1][\C][Branch1][C][C][C][C][C][/C][Branch1][C][C][=C][/C][C][Ring1][=C]

O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO

The molecule is an optically active form of idonate having L-configuration; major species at pH 7.3. It has a role as an Escherichia coli metabolite. It is a conjugate base of a L-idonic acid.

InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1

(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoate

[O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]

C[C]=O

The molecule is an organic radical derived from acetaldehyde. It has a role as a human xenobiotic metabolite. It derives from an acetaldehyde.

InChI=1S/C2H3O/c1-2-3/h1H3

[C][CH0][=O]

CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxotriacontanoyl-CoA (3-oxomelissoyl-CoA). It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-oxotriacontanoyl-CoA.

InChI=1S/C51H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-38,40,44-46,50,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-4/t40-,44-,45-,46+,50-/m1/s1

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxotriacontanoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]

CC(=O)Oc1cccc(O)c1

The molecule is a member of the class of phenols that is resorcinol in which one of the phenolic hydroxy groups has been converted into its acetate ester. It has keratolytic properties and has been used for the treatment of acne. It has a role as an antibacterial agent and a dermatologic drug. It is a member of phenols and a member of phenyl acetates. It derives from a resorcinol.

InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3

(3-hydroxyphenyl) acetate

[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]

CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/CC([C@@H](C)O)OC2=O)O[C@@H]1C

The molecule is an 18-membered macrolide that is a fermentation product obtained from the Actinomycete Dactylosporangium aurantiacum. A narrow spectrum antibiotic used for treatment of Clostridium difficile-related infections. It has a role as an EC 2.7.7.6 (RNA polymerase) inhibitor, an antibacterial drug and a bacterial metabolite. It is a macrolide antibiotic, a glycoside, an organochlorine compound, a carboxylic ester and a member of phenols.

InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34?,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1

[(2R,3S,4S,5S,6R)-6-[[(3E,5E,8S,9E,11S,12R,13E,15E)-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate

[C][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C@H1][Branch2][#Branch1][C][O][C][/C][=C][\C][=C][\C][C@H1][Branch1][C][O][/C][Branch1][C][C][=C][/C@H1][Branch1][Ring1][C][C][C@@H1][Branch2][Ring1][S][O][C@@H1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][#C][O][/C][Branch1][C][C][=C][/C][Branch1][C][C][=C][/C][C][Branch1][=Branch1][C@@H1][Branch1][C][C][O][O][C][Ring2][Ring2][N][=O][O][C@@H1][Ring2][Branch1][Branch2][C]

C=CC1=C(C)C(O)=N/C1=C\c1[nH]c(N=Nc2ccc(S(=O)(=O)O)cc2)c(CCC(=O)O)c1C

The molecule is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-(4-sulfophenyl)diazenyl substituent. It is an azo compound and a member of dipyrrins.

InChI=1S/C22H22N4O6S/c1-4-16-13(3)22(29)24-19(16)11-18-12(2)17(9-10-20(27)28)21(23-18)26-25-14-5-7-15(8-6-14)33(30,31)32/h4-8,11,23H,1,9-10H2,2-3H3,(H,24,29)(H,27,28)(H,30,31,32)/b19-11-,26-25?

3-[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-2-[(4-sulfophenyl)diazenyl]-1H-pyrrol-3-yl]propanoic acid

[C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=N][/C][Ring1][#Branch1][=C][\C][NH1][C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][=Branch1][C]

CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC

The molecule is a 1,2-diacyl-sn-glycerol in which both acyl groups are tetradecanoyl (myristoyl). It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 28:0. It derives from a tetradecanoic acid.

InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1

[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] tetradecanoate

[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]

CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl.O

The molecule is the hydrochloride monohydrate of bepridril. It is a hydrochloride and a hydrate. It derives from a bepridil.

InChI=1S/C24H34N2O.ClH.H2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H;1H2

N-benzyl-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline;hydron;chloride;hydrate

[C][C][Branch1][C][C][C][O][C][C][Branch2][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1].[Cl].[O]

O=C([O-])c1ccccc1C(=O)O

The molecule is a phthalate that is the conjugate base of phthalic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phthalic acid. It is a conjugate acid of a phthalate(2-).

InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1

2-carboxybenzoate

[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]

N#CCCC(N)C(=O)O

The molecule is an alpha-amino acid that is 2-aminobutanoic acid substituted at position 4 by a cyano group. It is a non-proteinogenic alpha-amino acid and an aliphatic nitrile. It derives from a butyric acid.

InChI=1S/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)

2-amino-4-cyanobutanoic acid

[N][#C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]

Nc1ccccc1OS(=O)(=O)O

The molecule is an aryl sulfate that is 2-aminophenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a substituted aniline. It derives from a 2-aminophenol. It is a conjugate acid of a 2-aminophenyl sulfate.

InChI=1S/C6H7NO4S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)

(2-aminophenyl) hydrogen sulfate

[N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O]

C=C1[C@H]2C[C@@H]3C[C@H](O)C(C)=C(CC[C@]2(C)CC[C@@H]1O)C3(C)C

The molecule is a taxane diterpenoid that is taxane which contains double bounds at the 4-20 and 11-12 positions and which is substituted by hydroxy groups at the 5alpha and 13alpha positions. It has a role as a metabolite. It is a taxane diterpenoid, a diol and a secondary alcohol.

InChI=1S/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16-,17+,18+,20-/m1/s1

(1R,3S,5S,8R,13S)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-5,13-diol

[C][=C][C@H1][C][C@@H1][C][C@H1][Branch1][C][O][C][Branch1][C][C][=C][Branch1][#C][C][C][C@][Ring1][N][Branch1][C][C][C][C][C@@H1][Ring1][P][O][C][Ring1][S][Branch1][C][C][C]

CCC(O)C(=O)O

The molecule is a hydroxybutyric acid having a single hydroxyl group located at position 2; urinary secretion of 2-hydroxybutyric acid is increased with alcohol ingestion or vigorous physical exercise and is associated with lactic acidosis and ketoacidosis in humans and diabetes in animals. It has a role as a human metabolite and an algal metabolite. It is a hydroxybutyric acid and a 2-hydroxy monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 2-hydroxybutyrate.

InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)

2-hydroxybutanoic acid

[C][C][C][Branch1][C][O][C][=Branch1][C][=O][O]

CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@H]3C)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H]1O

The molecule is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-rhamnoosyl and beta-D-glucosyl residues all linked (1->4), to the galactosyl residue of which is attached an N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, while to the rhamnosyl residue is linked (1->3) an alpha-D-galactosyl residue, with all repeating units being linked (1->4). Desialylated polysaccharide of Streptococcus suis serotype 1/2.

InChI=1S/C40H68N2O30/c1-9-30(34(72-38-27(58)24(55)20(51)13(5-44)65-38)29(60)39(62-9)70-32-15(7-46)63-35(61)26(57)25(32)56)68-40-28(59)33(21(52)14(6-45)66-40)71-37-18(42-11(3)49)23(54)31(16(8-47)67-37)69-36-17(41-10(2)48)22(53)19(50)12(4-43)64-36/h9,12-40,43-47,50-61H,4-8H2,1-3H3,(H,41,48)(H,42,49)/t9-,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36-,37-,38+,39+,40-/m0/s1

N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

[C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch1][C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Branch1][=N][O][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@H1][Ring2][Ring1][#C][C][C@@H1][Ring2][Ring2][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Ring2][=Branch1][Ring1][O]

CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)O[C@@H]1OC[C@H](N=C[O-])[C@H](O)[C@H]1O

The molecule is an organophosphate oxoanion that is the conjugate base of 4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate, arising from deprotonation of the free OH group of the phosphate. It is a conjugate base of a 4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate.

InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/p-1/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1

[(2S,3R,4S,5S)-5-formamido-3,4-dihydroxyoxan-2-yl] [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] phosphate

[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][O][C][C@H1][Branch1][Ring2][N][=C][O-1][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]

Oc1ccc2c(c1)CCCO2

The molecule is a chromanol that is chromane in which the hydrogen at position 6 is replaced by a hydroxy group. It is a chromanol and a member of phenols. It derives from a hydride of a chromane.

InChI=1S/C9H10O2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h3-4,6,10H,1-2,5H2

3,4-dihydro-2H-chromen-6-ol

[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][O][Ring1][#Branch1]

N#[N+]c1cccc(C(=O)[O-])c1

The molecule is the aromatic diazonium ion that is diazotised 3-aminobenzoic acid. It has a role as a hapten. It derives from a benzoate.

InChI=1S/C7H4N2O2/c8-9-6-3-1-2-5(4-6)7(10)11/h1-4H

3-diazoniobenzoate

[N][#N+1][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]

CCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O

The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxytetradecanoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a (R)-3-hydroxytetradecanoic acid. It is a conjugate acid of a (R)-3-hydroxytetradecanoyl-CoA(4-).

InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24-,28-,29-,30+,34-/m1/s1

S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxytetradecanethioate

[C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]

C[C@@H](O)CCCCCCC[C@@H](O)CC(=O)O

The molecule is an (omega-1)-hydroxy fatty acid that is (11R)-11-hydroxylauric acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a medium-chain fatty acid. It derives from an (11R)-11-hydroxylauric acid.

InChI=1S/C12H24O4/c1-10(13)7-5-3-2-4-6-8-11(14)9-12(15)16/h10-11,13-14H,2-9H2,1H3,(H,15,16)/t10-,11-/m1/s1

(3R,11R)-3,11-dihydroxydodecanoic acid

[C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]

[Na+].[Na+].[O-].[O-].[O].[O].[W]

The molecule is an inorganic sodium salt having tungstate as the counterion. Combines with hydrogen peroxide for the oxidation of secondary amines to nitrones. It has a role as a reagent. It contains a tungstate.

InChI=1S/2Na.4O.W/q2*+1;;;2*-1;

disodium;dioxido(dioxo)tungsten

[Na+1].[Na+1].[O-1].[O-1].[OH0].[OH0].[W]

COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(O)c1)N(C)CC2

The molecule is an isoquinoline alkaloid having a tetrahydroisoquinoline core with 3,4-dihydroxybenzyl, methoxy and hydroxy groups at the 1-, 6- and 7-positions respectively; major species at pH 7.3. It has a role as a mouse metabolite. It is an isoquinoline alkaloid and a member of isoquinolines. It derives from a coclaurine. It is a conjugate base of a (S)-3'-hydroxy-N-methylcoclaurinium(1+).

InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1

4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzene-1,2-diol

[C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][N][Branch1][C][C][C][C][Ring2][Ring1][Ring1]

C[C@H](N=C(O)Cc1cc(F)cc(F)c1)C(O)=N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O

The molecule is an L-alanine derivative that is the amide obtained by formal condensation of the carboxy group of N-[(3,5-difluorophenyl)acetyl]-L-alanine with the amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one. An inhibitor of memapsin 2 (gamma-secretase). It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a 1,4-benzodiazepinone, a L-alanine derivative and a difluorobenzene.

InChI=1S/C27H24F2N4O3/c1-16(30-23(34)14-17-12-19(28)15-20(29)13-17)26(35)32-25-27(36)33(2)22-11-7-6-10-21(22)24(31-25)18-8-4-3-5-9-18/h3-13,15-16,25H,14H2,1-2H3,(H,30,34)(H,32,35)/t16-,25+/m0/s1

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide

[C][C@H1][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][=N][C@H1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][C][=O]

CN1C(=O)[N+](=O)C(=O)C(C)(C2=CCCCC2)C1=O

The molecule is an organic cation that is 1,2,4,6-tetraoxohexahydropyrimidin-1-ium substituted by a cyclohex-1-en-1-yl group at position 5 and methyl groups at positions 3 and 5.

InChI=1S/C12H15N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6H,3-5,7H2,1-2H3/q+1

5-(cyclohexen-1-yl)-1,5-dimethyl-3-oxo-1,3-diazinan-3-ium-2,4,6-trione

[C][N][C][=Branch1][C][=O][N+1][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][S][=O]

OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

The molecule is a disaccaride that is alpha-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-D-glucopyranoside. It is an alpha-D-glucoside and a glycosylgalactose. It derives from an alpha-D-galactose.

InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10-,11+,12+/m1/s1

(2S,3R,4S,5R,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol

[O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]

COC(C)C

The molecule is an ether compound having methyl and isopropyl as the two alkyl groups. It has a role as an anaesthetic.

InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3

2-methoxypropane

[C][O][C][Branch1][C][C][C]

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)COc1ccccc1

The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenoxyacetic acid. It derives from a phenoxyacetic acid.

InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-58-20(38)13-49-17-6-4-3-5-7-17)14-51-57(47,48)54-56(45,46)50-12-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1

S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-phenoxyethanethioate

[C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]

C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](OCCCCCN)[C@@H]4O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

The molecule is a tetrasaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-L-rhamnosyl-(1->4)-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl trisaccharide unit. It is a tetrasaccharide derivative and a glycoside.

InChI=1S/C29H53NO18/c1-10-14(32)17(35)19(37)27(43-10)46-23-13(9-31)45-28(20(38)18(23)36)47-25-16(34)12(3)44-29(22(25)40)48-24-15(33)11(2)42-26(21(24)39)41-8-6-4-5-7-30/h10-29,31-40H,4-9,30H2,1-3H3/t10-,11-,12-,13+,14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-/m0/s1

(2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-(5-aminopentoxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

[C][C@@H1][O][C@H1][Branch2][=Branch1][Ring1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch1][Branch2][O][C][C][C][C][C][N][C@@H1][Ring1][#C][O][C@@H1][Ring2][Ring1][=Branch2][O][O][C@@H1][Ring2][Ring2][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=C][O]

CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C

The molecule is a pregnane sterol that is pregnenolone substituted by two hydroxy groups at positions 16 and 17 (16alpha,17alpha-stereoisomer). It is a hydroxypregnenolone, a pregnane sterol, a 16alpha-hydroxy steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone.

InChI=1S/C21H32O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1

1-[(3S,8R,9S,10R,13S,14S,16R,17S)-3,16,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

[C][C][=Branch1][C][=O][C@@][Branch1][C][O][C@H1][Branch1][C][O][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Branch1][C]

CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@H](O)COP(=O)([O-])[O-]

The molecule is dianion of sn-3-O-(geranylgeranyl)glycerol 1-phosphate arising from deprotonation of the phosphate OH groups. It is a conjugate base of a sn-3-O-(geranylgeranyl)glycerol 1-phosphate.

InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/p-2/b20-11+,21-13+,22-15+/t23-/m0/s1

[(2S)-2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl] phosphate

[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]

CCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C

The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.

InChI=1S/C37H73NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-25-28-31-36(41)37(42)38-34(32-39)35(40)30-27-24-21-19-16-17-20-23-26-29-33(2)3/h27,30,33-36,39-41H,4-26,28-29,31-32H2,1-3H3,(H,38,42)/b30-27+/t34-,35+,36?/m0/s1

N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxyicosanamide

[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]

CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)C1CC1

The molecule is a beta-diketone and nitrile resulting from the the degradation of the isoxazole ring of isoxaflutole. The active herbicide of the proherbicide isoxaflutole. It has a role as a herbicide, an agrochemical and an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a sulfone, an aromatic ketone, a member of cyclopropanes, a member of (trifluoromethyl)benzenes, a nitrile and a beta-diketone.

InChI=1S/C15H12F3NO4S/c1-24(22,23)12-6-9(15(16,17)18)4-5-10(12)14(21)11(7-19)13(20)8-2-3-8/h4-6,8,11H,2-3H2,1H3

2-(cyclopropanecarbonyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile

[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1]

CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2

The molecule is a dibenzothiepine that is 10,11-dihydrodibenzo[b,f]thiepine bearing additional methylthio and 4-methylpiperazin-1-yl substituents at positions 8 and 10 respectively. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has a role as an antipsychotic agent, a dopaminergic antagonist and a serotonergic antagonist. It is a N-alkylpiperazine, a dibenzothiepine, an aryl sulfide and a tertiary amino compound. It is a conjugate base of a methiothepin(2+).

InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3

1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

[C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1]

N=c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1

The molecule is conjugate base of GDP-alpha-D-mannose arising from deprotonation of both free OH groups of the diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a GDP-alpha-D-mannose.

InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

[N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][Branch1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][O][O][C][=Ring2][Ring1][P][NH1][Ring2][Ring2][=Branch1]

CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O

The molecule is a polyprenol diphosphate compound having twenty prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.

InChI=1S/C100H164O7P2/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-106-109(104,105)107-108(101,102)103/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80H2,1-21H3,(H,104,105)(H2,101,102,103)/b82-43+,83-45+,84-47+,85-49+,86-51+,87-53+,88-55+,89-57+,90-59+,91-61+,92-63+,93-65+,94-67+,95-69+,96-71+,97-73+,98-75+,99-77+,100-79+

[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-icosaenyl] phosphono hydrogen phosphate

[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]

COc1cc([C@@H]2OC[C@H](Cc3cc(OC)c(O)c(OC)c3)[C@H]2C)ccc1O

The molecule is a lignan that is 3-methyloxolane substituted by a 4-hydroxy-3-methoxyphenyl group at position 5 and a (4-hydroxy-3,5-dimethoxyphenyl)methyl group at position 3. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene and a member of phenols.

InChI=1S/C21H26O6/c1-12-15(7-13-8-18(25-3)20(23)19(9-13)26-4)11-27-21(12)14-5-6-16(22)17(10-14)24-2/h5-6,8-10,12,15,21-23H,7,11H2,1-4H3/t12-,15+,21-/m1/s1

4-[[(3R,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-methyloxolan-3-yl]methyl]-2,6-dimethoxyphenol

[C][O][C][=C][C][Branch2][Ring1][S][C@@H1][O][C][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][C@H1][Ring1][P][C][=C][C][=C][Ring2][Ring1][Branch2][O]

CCCCCCCCCCCCCCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

The molecule is an O-acylcarnitine having 3-hydroxyoctadecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.

InChI=1S/C25H49NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h22-23,27H,5-21H2,1-4H3

3-(3-hydroxyoctadecanoyloxy)-4-(trimethylazaniumyl)butanoate

[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]

CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1

The molecule is an organofluorine insecticide and an organofluorine acaricide. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It derives from a 2-(4-hydroxyphenyl)-3-methylbutyric acid.

InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3/t23?,24-/m0/s1

[cyano-(3-phenoxyphenyl)methyl] (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate

[C][C][Branch1][C][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2]

O=P1(NCCCl)OCCCN1CCCl

The molecule is the simplest member of the class of ifosfamides that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by 2-chloroethyl groups on both the nitrogen atoms respectively. It is a nitrogen mustard alkylating agent used in the treatment of advanced breast cancer. It has a role as an antineoplastic agent, an immunosuppressive agent, an alkylating agent, an environmental contaminant and a xenobiotic.

InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)

N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine

[O][=P][Branch1][Branch1][N][C][C][Cl][O][C][C][C][N][Ring1][#Branch2][C][C][Cl]

CC(C)S(=O)(=O)[O-]

The molecule is an alkanesulfonate that is obtained by removal of a proton from the sulfonic acid group of propane-2-sulfonic acid. It has a role as a xenobiotic. It is a conjugate base of a propane-2-sulphonic acid.

InChI=1S/C3H8O3S/c1-3(2)7(4,5)6/h3H,1-2H3,(H,4,5,6)/p-1

propane-2-sulfonate

[C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1]

CN(C)c1ccc(-c2cnc(-c3ccc(S(=O)(=O)NCCN=C(O)c4c(F)c(F)c(F)c(F)c4F)cc3)o2)cc1

The molecule is a member of benzamides. It has a role as a fluorochrome. It derives from a dapoxyl (2-aminoethyl)sulfonamide.

InChI=1S/C26H21F5N4O4S/c1-35(2)16-7-3-14(4-8-16)18-13-33-26(39-18)15-5-9-17(10-6-15)40(37,38)34-12-11-32-25(36)19-20(27)22(29)24(31)23(30)21(19)28/h3-10,13,34H,11-12H2,1-2H3,(H,32,36)

N-[2-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]ethyl]-2,3,4,5,6-pentafluorobenzamide

[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Branch1][N][C][=C][N][=C][Branch2][Ring2][P][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][=C][Branch1][C][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][C][=C][Ring2][Ring1][#Branch2][O][Ring2][Ring1][#C][C][=C][Ring2][Ring2][Branch1]

CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)O

The molecule is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of tetradecanoic acid. It has a role as a mouse metabolite. It derives from a tetradecanoic acid. It is a conjugate acid of a S-tetradecanoyl-4'-phosphopantetheine(2-).

InChI=1S/C25H49N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h23,30H,4-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/t23-/m0/s1

S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] tetradecanethioate

[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]

CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.

InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,32,34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

[C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C][O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]

CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](CCCCN=C(O)CCCC[C@@H]1CCSS1)N=C(O)[C@H](CC(=O)O)N=C(C)O)[C@@H](C)O)C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(=O)O)C(C)C

The molecule is a polypeptide comprising the 12-amino acid sequence KATIGFEVQEE where the N-terminal lysyl (K) residue has an acetyl group at the Nalpha-position and a lipoyl group on the side-chain. A component of the inner lipoyl domain of the second enzyme of the pyruvate dehydrogenase complex (PDC-E2), to which antibodies are raised in the autoimmune disease primary biliary cirrhosis. It has a role as an epitope. It is a polypeptide, a N(alpha)-acetylpeptide and a lipopeptide.

InChI=1S/C69H106N14O25S2/c1-8-36(4)57(82-68(106)58(38(6)84)83-59(97)37(5)73-60(98)42(76-65(103)48(33-55(95)96)74-39(7)85)19-14-15-30-71-50(87)20-13-12-18-41-29-31-109-110-41)66(104)72-34-51(88)75-47(32-40-16-10-9-11-17-40)64(102)78-45(23-27-53(91)92)63(101)81-56(35(2)3)67(105)79-43(21-25-49(70)86)61(99)77-44(22-26-52(89)90)62(100)80-46(69(107)108)24-28-54(93)94/h9-11,16-17,35-38,41-48,56-58,84H,8,12-15,18-34H2,1-7H3,(H2,70,86)(H,71,87)(H,72,104)(H,73,98)(H,74,85)(H,75,88)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,97)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,107,108)/t36-,37-,38+,41+,42-,43-,44-,45-,46-,47-,48-,56-,57-,58-/m0/s1

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

[C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch1][=Branch2][N][=C][Branch1][C][O][C@@H1][Branch2][Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][C][C][C][C][N][=C][Branch1][C][O][C][C][C][C][C@@H1][C][C][S][S][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch2][Branch1][Ring1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C]

O=c1c(-c2ccccc2)coc2cc(O)ccc12

The molecule is the simplest member of the class of 7-hydroxyisoflavones that is isoflavone with a hydroxy substituent at position 7. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and a metabolite. It is a conjugate acid of a 7-hydroxyisoflavone(1-).

InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H

7-hydroxy-3-phenylchromen-4-one

[O][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][P][Ring1][#Branch1]

CC(C)CC[C@H](N=C(O)CN)C(O)=N[C@@H](C)C(O)=NCC(O)=N[C@@H](Cc1cscn1)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O

The molecule is a fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.

InChI=1S/C68H111N19O28S/c1-32(2)10-12-40(79-47(91)24-71)62(107)78-33(3)58(103)73-25-50(94)82-43(22-35-30-116-31-77-35)65(110)84-38(13-11-36(23-70)114-68-57(102)56(101)55(100)45(29-88)115-68)60(105)75-27-48(92)80-41(15-18-52(96)97)63(108)83-39(14-17-46(72)90)61(106)76-28-51(95)87-21-7-9-44(87)66(111)85-37(8-5-6-20-69)59(104)74-26-49(93)81-42(16-19-53(98)99)64(109)86-54(34(4)89)67(112)113/h30-34,36-45,54-57,68,88-89,100-102H,5-29,69-71H2,1-4H3,(H2,72,90)(H,73,103)(H,74,104)(H,75,105)(H,76,106)(H,78,107)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,108)(H,84,110)(H,85,111)(H,86,109)(H,96,97)(H,98,99)(H,112,113)/t33-,34+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,54-,55-,56-,57+,68+/m0/s1

(4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-methylhexanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

[C][C][Branch1][C][C][C][C][C@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][N][C][C][C@H1][Branch1][Ring1][C][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]

N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1O

The molecule is a zwitterion derived from heparosan L-iduronic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a heparosan L-iduronic acid.

InChI=1S/C12H21NO11/c13-3-4(15)8(2(1-14)22-11(3)21)23-12-7(18)5(16)6(17)9(24-12)10(19)20/h2-9,11-12,14-18,21H,1,13H2,(H,19,20)/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1

(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azaniumyl-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

[N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][=Branch1][O]

CN=C(O)C(C)SCCSP(=O)(OC)OC

The molecule is an organic thiophosphate that is N-methyl-2-[(2-sulfanylethyl)sulfanyl]propanamide in which the thiol group has been converted into the corresponding O,O-dimethyl thiophoshate. Formerly used as an insecticide and acaricide, it is no longer approved for use within the European Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an antibacterial agent and an antifungal agent. It is an organic thiophosphate and an organothiophosphate insecticide. It derives from a 2-((2-hydroxyethyl)sulfanyl)-N-methylpropionamide.

InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)

2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide

[C][N][=C][Branch1][C][O][C][Branch1][C][C][S][C][C][S][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C]

OB(O)B(O)O

The molecule is a boron oxoacid. It has a role as an inorganic acid. It derives from a hydride of a diborane(4).

InChI=1S/B2H4O4/c3-1(4)2(5)6/h3-6H

hypoboric acid

[O][B][Branch1][C][O][B][Branch1][C][O][O]

O=C(/C=C/C=C/C=C/c1ccc(O)cc1)c1ccc(O)cc1

The molecule is an enone that consists of 7-oxohepta-1,3,5-triene-1,7-diyl moiety substituted by a 4-hydroxyphenyl substituent at C-1 and at C-7. It is isolated from the rhizomes of Etlingera elatior and has been found to inhibit lipid peroxidation. It has a role as a metabolite and an antioxidant. It is a polyphenol, an enone and an aromatic ketone.

InChI=1S/C19H16O3/c20-17-11-7-15(8-12-17)5-3-1-2-4-6-19(22)16-9-13-18(21)14-10-16/h1-14,20-21H/b2-1+,5-3+,6-4+

(2E,4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-2,4,6-trien-1-one

[O][=C][Branch2][Ring1][C][/C][=C][/C][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]

CC(C)CCCC(C)CCCC(C)CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

The molecule is a multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (2S)-pristanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2S)-pristanoyl-CoA.

InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-4/t26?,27?,28-,29+,32+,33+,34-,38+/m0/s1

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(2S)-2,6,10,14-tetramethylpentadecanoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]

CC(=O)n1cc(C=O)c2ccccc21

The molecule is an N-acylindole that is N-acetylindole carrying an additional formyl substituent at position 3. It has a role as a plant metabolite. It is a N-acylindole and an arenecarbaldehyde.

InChI=1S/C11H9NO2/c1-8(14)12-6-9(7-13)10-4-2-3-5-11(10)12/h2-7H,1H3

1-acetylindole-3-carbaldehyde

[C][C][=Branch1][C][=O][N][C][=C][Branch1][Ring1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O]

C[NH3+]

The molecule is the conjugate acid of methylamine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a methylamine.

InChI=1S/CH5N/c1-2/h2H2,1H3/p+1

methylazanium

[C][NH3+1]

CC(NC(C)C(=O)O)C(=O)[O-]

The molecule is conjugate base of 2,2'-iminodipropanoic acid having both carboxy groups in anionic form and the nitrogen protonated. It is a conjugate base of a 2,2'-iminodipropanoic acid.

InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1

2-(1-carboxylatoethylazaniumyl)propanoate

[C][C][Branch1][O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]

[Al+3]

The molecule is an aluminium cation that has a charge of +3. It is an aluminium cation, a monoatomic trication and a monoatomic aluminium.

InChI=1S/Al/q+3

aluminum(3+)

[Al+3]

CC(=O)C(C)C(=O)[O-]

The molecule is a 3-oxo monocarboxylic acid anion. It derives from a butyrate. It is a conjugate base of a 2-methylacetoacetic acid.

InChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/p-1

2-methyl-3-oxobutanoate

[C][C][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][O-1]

N[C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O

The molecule is the monosaccharide sulfate formed by sulfating D-glucosamine at O(6). It is a glucosamine sulfate and an amino monosaccharide. It is a conjugate acid of a 6-O-sulfonato-D-glucosamine.

InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6?/m1/s1

[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate

[N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=C][O]

N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)[O-].[Li+].[Li+].[Li+]

The molecule is a fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate. It has a role as a fluorochrome. It is a member of xanthenes and a lithium salt. It contains an Alexa Fluor 480(3-). It derives from a fluorescin.

InChI=1S/C21H14N2O11S2.3Li/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;;/h1-7,22H,23H2,(H,24,25)(H,26,27)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3

trilithium;3-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-4-carboxybenzoate

[N][=C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][O][O][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[Li+1].[Li+1].[Li+1]

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1[C@H](O)[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O

The molecule is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It is a conjugate base of a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate.

InChI=1S/C47H86O22P4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)65-39(37-63-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-64-73(61,62)69-44-42(50)45(66-70(52,53)54)47(68-72(58,59)60)46(43(44)51)67-71(55,56)57/h11,13,17,19,22,24,28,30,39,42-47,50-51H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)/p-7/b13-11-,19-17-,24-22-,30-28-/t39-,42+,43+,44?,45-,46+,47?/m1/s1

[(1S,2S,4S,5R)-2,4-dihydroxy-3-[[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxy-5,6-diphosphonatooxycyclohexyl] phosphate

[C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Ring2][Ring1][=Branch1][O]

c1cncc(C2CCCCN2)c1

The molecule is a pyridine alkaloid that is pyridine substituted by a piperidin-2-yl group at position 3. It has a role as a plant metabolite, a teratogenic agent and a nicotinic acetylcholine receptor agonist. It is a piperidine alkaloid and a pyridine alkaloid.

InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2

3-piperidin-2-ylpyridine

[C][=C][N][=C][C][Branch1][=Branch2][C][C][C][C][C][N][Ring1][=Branch1][=C][Ring1][N]

CCC(CCC(C)=O)COC(=O)c1ccccc1C(=O)O

The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 2-ethyl-5-oxohexan-1-ol. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a methyl ketone and a phthalic acid monoester.

InChI=1S/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)

2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid

[C][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]

CS(=N)(=O)CC[C@H](N)C(=O)O

The molecule is a methionine sulfoximine in which the amino group has S-stereochemistry. It has a role as an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. It is a methionine sulfoximine, a L-methionine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-methionine sulfoximine zwitterion.

InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1

(2S)-2-amino-4-(methylsulfonimidoyl)butanoic acid

[C][S][=Branch1][C][=N][=Branch1][C][=O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]

CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O

The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds.

InChI=1S/C20H35NO15/c1-5-10(24)13(27)15(29)19(33-5)32-4-8-11(25)14(28)16(30)20(35-8)36-17-7(3-22)34-18(31)9(12(17)26)21-6(2)23/h5,7-20,22,24-31H,3-4H2,1-2H3,(H,21,23)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19+,20-/m0/s1

N-[(3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]acetamide

[C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@@H1][Ring2][Ring1][#C][O]

COC[C@@H]1CCCN1

The molecule is a member of the class of pyrrolidines in which the only substituent is a methoxymethyl group at position 2 (the S-enantiomer0. It is a member of pyrrolidines and an ether.

InChI=1S/C6H13NO/c1-8-5-6-3-2-4-7-6/h6-7H,2-5H2,1H3/t6-/m0/s1

(2S)-2-(methoxymethyl)pyrrolidine

[C][O][C][C@@H1][C][C][C][N][Ring1][Branch1]

COc1ccc(O)c(C=O)c1

The molecule is a member of the class of benzaldehydes carrying hydroxy and methoxy substituents at positions 2 and 5 respectively. It is a member of benzaldehydes, a monomethoxybenzene and a member of phenols. It derives from a salicylaldehyde.

InChI=1S/C8H8O3/c1-11-7-2-3-8(10)6(4-7)5-9/h2-5,10H,1H3

2-hydroxy-5-methoxybenzaldehyde

[C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][=Branch2]

CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1

The molecule is a N-arylpiperazine, a N-alkylpiperazine, a member of triazoles, a member of monochlorobenzenes and an aromatic ether. It has a role as an antidepressant, a serotonergic antagonist, a serotonin uptake inhibitor, an alpha-adrenergic antagonist and an analgesic.

InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one

[C][C][C][=N][N][Branch2][Ring1][=Branch2][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]

CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCc1ccc(OC)cc1

The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-methoxyphenyl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.

InChI=1S/C42H75NO10/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-35(45)38(47)34(31-52-42-41(50)40(49)39(48)36(30-44)53-42)43-37(46)25-22-19-16-13-12-14-17-20-23-32-26-28-33(51-2)29-27-32/h26-29,34-36,38-42,44-45,47-50H,3-25,30-31H2,1-2H3,(H,43,46)/t34-,35+,36+,38-,39-,40-,41+,42-/m0/s1

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide

[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]

N=C(N)NCCCCNCCCN

The molecule is a guanidine that consists of agmatine having a 3-aminopropyl group attached to the N-1 position. It derives from an agmatine. It is a conjugate base of a N(1)-aminopropylagmatine(3+).

InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)

2-[4-(3-aminopropylamino)butyl]guanidine

[N][=C][Branch1][C][N][N][C][C][C][C][N][C][C][C][N]

CCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

The molecule is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxydodecanoyl-CoA; major species at pH 7.3. It derives from a lauroyl-CoA(4-). It is a conjugate base of a 2-hydroxydodecanoyl-CoA.

InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-21(41)32(46)62-16-15-35-23(42)13-14-36-30(45)27(44)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-26(57-59(47,48)49)25(43)31(56-22)40-20-39-24-28(34)37-19-38-29(24)40/h19-22,25-27,31,41,43-44H,4-18H2,1-3H3,(H,35,42)(H,36,45)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21?,22-,25-,26-,27+,31-/m1/s1

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxydodecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

[C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]

COc1cc([O-])cc(C(=O)O)c1C(=O)c1c([O-])cc(C)cc1O

The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and one of the ortho-phenolic groups of demethylsulochrin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a demethylsulochrin(1-).

InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-2

2-(2-carboxy-4-hydroxy-6-methoxybenzoyl)-5-methylbenzene-1,3-diolate

[C][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O]