introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an omega-hydroxy fatty acid ascaroside that derived from reaction of the omega-hydroxy group of (3R)-3,23-dihydroxytricosanoic acid with alpha-ascarylopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R)-3,22-dihydroxytricosanoic acid.
IUPAC name: (3R)-23-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytricosanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][S][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C29H56O7/c1-24-26(31)23-27(32)29(36-24)35-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-25(30)22-28(33)34/h24-27,29-32H,2-23H2,1H3,(H,33,34)/t24-,25+,26+,27+,29+/m0/s1
Topological polar surface area: 116.0
XLogP: 7.9
The molecule is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->4)-D-GlcNAc moiety attached via a (1->6)-linkage and a [D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc] moiety attached via a (1->3)-linkage. It has a role as a carbohydrate allergen.
IUPAC name: N-[(3R,4R,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)[C@H](OC2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)O)[C@@H](O)[C@H](O)COC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][#Branch1][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][#Branch2][O][C][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][Branch2][Ring1][Ring2][O][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring2][C][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][#Branch2][O][C][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C46H79N5O30/c1-13-29(63)36(70)37(71)46(73-13)81-41-28(51-18(6)61)45(77-24(11-56)40(41)80-44-26(49-16(4)59)34(68)32(66)22(9-54)75-44)78-38(19(7-52)47-14(2)57)30(64)20(62)12-72-42-27(50-17(5)60)35(69)39(23(10-55)76-42)79-43-25(48-15(3)58)33(67)31(65)21(8-53)74-43/h13,19-46,52-56,62-71H,7-12H2,1-6H3,(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,51,61)/t13-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41+,42?,43?,44?,45?,46?/m0/s1
Topological polar surface area: 541.0
XLogP: -12.2
The molecule is a tetracyclic diterpenoid that is 6,7-epoxy-13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of Euphorbia kansui, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic terpene ketone, a fatty acid ester, a tetracyclic diterpenoid and a dodecanoate ester. It derives from a 2,3-dimethylbutyric acid, an ingenol, a dodecanoic acid and a hexadecanoic acid.
IUPAC name: [(1S,4S,5S,6S,7S,9R,10R,11R,13S,15R)-4-(2,3-dimethylbutanoyloxy)-13-dodecanoyloxy-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-7-yl]methyl hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@]12O[C@@H]1[C@@H]1C(=O)[C@]3(C=C(C)[C@H](OC(=O)C(C)C(C)C)[C@@]3(O)[C@@H]2O)[C@H](C)C[C@]2(OC(=O)CCCCCCCCCCC)[C@H]1C2(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@][O][C@@H1][Ring1][Ring1][C@@H1][C][=Branch1][C][=O][C@][Branch2][Ring2][C][C][=C][Branch1][C][C][C@H1][Branch1][#C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][Branch1][C][C][C][C@@][Ring1][=C][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][C@][Branch1][P][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C@H1][Ring2][Ring2][#Branch1][C][Ring1][P][Branch1][C][C][C]
InChI: InChI=1S/C54H90O10/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-41(55)61-36-52-47(64-52)43-44-50(8,9)53(44,63-42(56)33-31-29-27-24-19-17-15-13-11-2)35-39(6)51(45(43)57)34-38(5)46(54(51,60)49(52)59)62-48(58)40(7)37(3)4/h34,37,39-40,43-44,46-47,49,59-60H,10-33,35-36H2,1-9H3/t39-,40?,43+,44-,46+,47-,49-,51+,52-,53+,54-/m1/s1
Topological polar surface area: 149.0
XLogP: 14.1
The molecule is an organic sodium salt that is the nmonosodium salt of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side-groups. It contains a ceftazidime.
IUPAC name: sodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: CC(C)(O/N=C(\C([O-])=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-].[Na+]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][Branch2][O][/N][=C][Branch2][Ring2][Branch2][\C][Branch1][C][O-1][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][#Branch2][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C@H1][Ring2][Ring1][Ring1][Ring1][S][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1][C][=Branch1][C][=O][O-1].[Na+1]
InChI: InChI=1S/C22H22N6O7S2.Na/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);/q;+1/p-1/b26-13-;/t14-,18-;/m1./s1
Topological polar surface area: 248.0
The molecule is an apo carotenoid monoterpenoid that is beta-ionone substituted by an epoxy group across positions 5 and 6. It has a role as a metabolite. It is an apo carotenoid monoterpenoid and an epoxide. It derives from a beta-ionone.
IUPAC name: (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-one
SMILES: CC(=O)/C=C/C12OC1(C)CCCC2(C)C
SELFIES: [C][C][=Branch1][C][=O][/C][=C][/C][O][C][Ring1][Ring1][Branch1][C][C][C][C][C][C][Ring1][Branch2][Branch1][C][C][C]
InChI: InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3/b9-6+
Topological polar surface area: 29.6
XLogP: 2.0
The molecule is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hederagenin.
IUPAC name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][O][#C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch2][#Branch2][O][C][C@H1][O][C@@H1][Branch2][=Branch2][Branch1][O][C][=Branch1][C][=O][C@][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][Branch2][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Branch1][Ring1][O][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Ring2][Ring1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring2][Ring2][#Branch1][C][C][C@@][Ring2][Ring2][O][Branch1][C][C][C@][Ring2][Ring2][S][Branch1][C][C][C][C][Ring2][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][=Branch1][O][O][C@@H1][Ring2][=Branch1][P][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][N][O]
InChI: InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)54(86-25)91-49-31(20-65)88-52(47(80)43(49)76)85-23-32-40(73)42(75)46(79)55(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-57-51(39(72)30(68)22-84-57)93-56-48(81)50(37(70)26(2)87-56)92-53-44(77)38(71)29(67)21-83-53/h9,25-26,28-57,65-81H,10-24H2,1-8H3/t25-,26-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,60-,61-,62+,63+,64-/m0/s1
Topological polar surface area: 472.0
XLogP: -3.5
The molecule is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 5, a hydroxy group at position 7 and methyl groups at positions 6 and 8. It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains,H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a methoxyisoflavone and a hydroxyisoflavone. It derives from an isoflavone.
IUPAC name: 7-hydroxy-5-methoxy-6,8-dimethyl-3-phenylchromen-4-one
SMILES: COc1c(C)c(O)c(C)c2occ(-c3ccccc3)c(=O)c12
SELFIES: [C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Branch1][C][C][C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=Ring1][=N]
InChI: InChI=1S/C18H16O4/c1-10-15(19)11(2)18-14(17(10)21-3)16(20)13(9-22-18)12-7-5-4-6-8-12/h4-9,19H,1-3H3
Topological polar surface area: 55.8
XLogP: 3.5
The molecule is an organosilicon compound that is phenol substituted by a trimethylsilyl group at position 4. It is a member of phenols and an organosilicon compound.
IUPAC name: 4-trimethylsilylphenol
SMILES: C[Si](C)(C)c1ccc(O)cc1
SELFIES: [C][Si][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H14OSi/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7,10H,1-3H3
Topological polar surface area: 20.2
The molecule is a berberine alkaloid obtained by formal addition of two molecules of hydrogen to the pyridine ring of palmatine. It has a role as an adrenergic agent, a non-narcotic analgesic and a dopaminergic antagonist. It is a berberine alkaloid and an organic heterotetracyclic compound. It derives from a palmatine.
IUPAC name: (13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
SMILES: COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][N][Ring1][=C][C][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1
Topological polar surface area: 40.2
XLogP: 3.2
The molecule is an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (6Z,11E)-octadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,11E)-octadecadienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(6Z,11E)-octadeca-6,11-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCC/C=C/CCC/C=C\CCCCC(=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-]
SELFIES: [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]
InChI: 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/h9-10,14-15,26-28,32-34,38,49-50H,4-8,11-13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b10-9+,15-14-/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 400.0
XLogP: 0.6
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 5-hydroxy-2,4-dioxopentanoic acid. It is a conjugate base of a 5-hydroxy-2,4-dioxopentanoic acid.
IUPAC name: 5-hydroxy-2,4-dioxopentanoate
SMILES: O=C(CO)CC(=O)C(=O)[O-]
SELFIES: [O][=C][Branch1][Ring1][C][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h6H,1-2H2,(H,9,10)/p-1
Topological polar surface area: 94.5
XLogP: -0.5
The molecule is a steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of lithocholic acid sulfate; major species at pH 7.3. It is a conjugate base of a lithocholic acid sulfate.
IUPAC name: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/p-2/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
Topological polar surface area: 115.0
XLogP: 6.4
The molecule is a monocarboxylic acid amide that is 4H-pyran-3-carboxamide substituted by an oxo group at position 4 and a benzyl group at position 6. It has been isolated from Aspergillus niger and Aspergillus carbonarius. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a monocarboxylic acid amide and a member of 4-pyranones.
IUPAC name: 6-benzyl-4-oxopyran-3-carboxamide
SMILES: N=C(O)c1coc(Cc2ccccc2)cc1=O
SELFIES: [N][=C][Branch1][C][O][C][=C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][=N][=O]
InChI: InChI=1S/C13H11NO3/c14-13(16)11-8-17-10(7-12(11)15)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,14,16)
Topological polar surface area: 69.4
XLogP: 1.7
The molecule is the (+)-enantiomer of alpha-pinene. It has a role as a plant metabolite and a human metabolite. It is an enantiomer of a (-)-alpha-pinene.
IUPAC name: (1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
SMILES: CC1=CC[C@@H]2C[C@H]1C2(C)C
SELFIES: [C][C][=C][C][C@@H1][C][C@H1][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C]
InChI: InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1
Topological polar surface area: 0.0
XLogP: 2.8
The molecule is an extended flavonoid that consists of quercetin substituted by a 2-isopropenyldihydrofuran ring across positions 6 and 7. It has a role as a plant metabolite and a metabolite. It is a tetrahydroxyflavone, a member of flavonols, an extended flavonoid and a furochromene. It derives from a quercetin.
IUPAC name: 7-(3,4-dihydroxyphenyl)-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one
SMILES: C=C(C)C1Cc2c(cc3oc(-c4ccc(O)c(O)c4)c(O)c(=O)c3c2O)O1
SELFIES: [C][=C][Branch1][C][C][C][C][C][=C][Branch2][Ring2][Branch1][C][=C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch1][C][O][C][=Branch1][C][=O][C][Ring1][S][=C][Ring2][Ring1][Ring2][O][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C20H16O7/c1-8(2)13-6-10-14(26-13)7-15-16(17(10)23)18(24)19(25)20(27-15)9-3-4-11(21)12(22)5-9/h3-5,7,13,21-23,25H,1,6H2,2H3
Topological polar surface area: 116.0
XLogP: 3.8
The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).
IUPAC name: [(2R)-3-[hydroxy-[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [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][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h18,20,37,40-45,48-51H,3-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b20-18-/t37-,40-,41-,42-,43-,44+,45-/m1/s1
Topological polar surface area: 256.0
XLogP: 10.4
The molecule is a monoterpene glycoside that is geraniol-5,10-olide glycosylated at position 1 by a beta-D-glucopyranosyl group. Isolated from the aerial parts of Sibiraea angustata, it exhibits anti-obesity activity. It has a role as a metabolite and an anti-obesity agent. It is a monoterpene glycoside, a monosaccharide derivative, a gamma-lactone, a terpene lactone and a beta-D-glucoside.
IUPAC name: (3Z,5R)-5-(2-methylprop-1-enyl)-3-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-one
SMILES: CC(C)=C[C@H]1C/C(=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1
SELFIES: [C][C][Branch1][C][C][=C][C@H1][C][/C][=Branch2][Ring1][#Branch1][=C][/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][C][=Branch1][C][=O][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/C16H24O8/c1-8(2)5-10-6-9(15(21)23-10)3-4-22-16-14(20)13(19)12(18)11(7-17)24-16/h3,5,10-14,16-20H,4,6-7H2,1-2H3/b9-3-/t10-,11+,12+,13-,14+,16+/m0/s1
Topological polar surface area: 126.0
XLogP: -0.3
The molecule is the N(4)-acetyl derivative of L-2,4-diaminobutyric acid It derives from a L-2,4-diaminobutyric acid. It is a tautomer of a N(4)-acetyl-L-2,4-diaminobutyric acid zwitterion.
IUPAC name: (2S)-4-acetamido-2-aminobutanoic acid
SMILES: CC(O)=NCC[C@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
Topological polar surface area: 92.4
XLogP: -4.4
The molecule is a 1,3-thiazole that is thiazole in which all three hydrogens are replaced by methyl groups. A Maillard reaction product, it is a flavour component in many cooked foods, including cooked meats and potatoes. It has a role as a Maillard reaction product.
IUPAC name: 2,4,5-trimethyl-1,3-thiazole
SMILES: Cc1nc(C)c(C)s1
SELFIES: [C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1]
InChI: InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3
Topological polar surface area: 41.1
XLogP: 2.2
The molecule is a disaccharide phosphate that is sucrose carrying a single monophosphate substituent at position 6 on the glucose ring. It has a role as an Escherichia coli metabolite. It derives from a sucrose. It is a conjugate acid of a sucrose 6(G)-phosphate(2-).
IUPAC name: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@][Branch1][Ring1][C][O][O][C@H1][Branch1][Ring1][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]
InChI: InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
Topological polar surface area: 236.0
XLogP: -5.3
The molecule is a synthetic cyclodepsipeptide derived from a marine metabolite that exhibits antineoplastic properties. It has a role as an antineoplastic agent.
IUPAC name: (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(4S)-4-methylhexanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILES: C/C=C1\N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H](C(C)C)N=C(O)[C@@H]([C@@H](C)CC)N=C(O)[C@H](N=C(O)[C@H](N=C(O)[C@H](CCCN)N=C(O)[C@H]2CCCN2C(=O)[C@H](N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](N=C(O)CC[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)N=C1O
SELFIES: [C][/C][=C][\N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][=C][Branch1][C][O][C@H1][Branch2][Branch2][O][N][=C][Branch1][C][O][C@H1][Branch2][#Branch1][N][N][=C][Branch1][C][O][C@H1][Branch1][Branch1][C][C][C][N][N][=C][Branch1][C][O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch2][Branch1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch2][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][O][N][=C][Branch1][C][O][C@H1][Branch1][=C][N][=C][Branch1][C][O][C][C][C@@H1][Branch1][C][C][C][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring2][Branch2][=Branch1][O]
InChI: InChI=1S/C75H124N14O16/c1-20-43(15)33-34-53(91)80-54(38(5)6)68(97)87-61(46(18)90)72(101)82-56(40(9)10)69(98)83-57(41(11)12)74(103)89-36-28-32-52(89)66(95)78-50(31-27-35-76)64(93)85-59(44(16)21-2)71(100)88-62-47(19)105-75(104)58(42(13)14)84-63(92)49(23-4)77-65(94)51(37-48-29-25-24-26-30-48)79-67(96)55(39(7)8)81-70(99)60(45(17)22-3)86-73(62)102/h23-26,29-30,38-47,50-52,54-62,90H,20-22,27-28,31-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(H,88,100)/b49-23-/t43-,44-,45-,46+,47+,50-,51-,52+,54+,55+,56-,57+,58-,59+,60+,61-,62+/m0/s1
Topological polar surface area: 442.0
XLogP: 7.4