introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC
SELFIES: [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][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H2,38,39,40)/p-2/b17-16-/t33-/m1/s1
Topological polar surface area: 125.0
XLogP: 11.9
The molecule is an acyl-CoA oxoanion that is the pentaanion of dodecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of a dodecanedioyl-CoA.
IUPAC name: 12-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-12-oxododecanoate
SMILES: 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)CCCCCCCCCCC(=O)[O-]
SELFIES: [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-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C33H56N7O19P3S/c1-33(2,28(46)31(47)36-14-13-22(41)35-15-16-63-24(44)12-10-8-6-4-3-5-7-9-11-23(42)43)18-56-62(53,54)59-61(51,52)55-17-21-27(58-60(48,49)50)26(45)32(57-21)40-20-39-25-29(34)37-19-38-30(25)40/h19-21,26-28,32,45-46H,3-18H2,1-2H3,(H,35,41)(H,36,47)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-5/t21-,26-,27-,28+,32-/m1/s1
Topological polar surface area: 440.0
XLogP: -1.9
The molecule is an organic anion that is the major structure of apiin at pH 7.3. It is a conjugate base of an apiin.
IUPAC name: 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-4-oxochromen-5-olate
SMILES: O=c1cc(-c2ccc([O-])cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12
SELFIES: [O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][O][C][=C][C][Branch2][Ring2][Ring2][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][O][C][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Ring1][Branch2][O][=C][C][Branch1][C][O][=C][Ring2][Ring2][#Branch1][Ring2][Ring1][N]
InChI: InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/p-1/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
Topological polar surface area: 228.0
XLogP: -0.3
The molecule is the hydrochloride salt of dicyclomine. An anticholinergic, it is used to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has a role as an antispasmodic drug and a muscarinic antagonist. It contains a dicyclomine.
IUPAC name: 2-(1-cyclohexylcyclohexanecarbonyl)oxyethyl-diethylazanium;chloride
SMILES: CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N].[Cl]
InChI: InChI=1S/C19H35NO2.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;/h17H,3-16H2,1-2H3;1H
Topological polar surface area: 30.7
The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, alpha-L-arabinopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is a member of acetamides and an amino trisaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring2][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][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C19H33NO14/c1-5-10(24)13(27)14(28)18(31-5)34-16-11(25)7(23)4-30-19(16)33-15-9(20-6(2)22)17(29)32-8(3-21)12(15)26/h5,7-19,21,23-29H,3-4H2,1-2H3,(H,20,22)/t5-,7-,8+,9+,10+,11-,12+,13+,14-,15+,16+,17+,18-,19-/m0/s1
Topological polar surface area: 237.0
XLogP: -5.2
The molecule is a sulfur hydride, a sulfonium compound and an onium cation. It is a conjugate acid of a hydrogen sulfide.
IUPAC name: sulfanium
SMILES: [SH3+]
SELFIES: [SH3+1]
InChI: InChI=1S/H2S/h1H2/p+1
Topological polar surface area: 1.0
XLogP: 0.5
The molecule is a 5-oxo monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a jasmonate(1-). It is a conjugate base of a 12-hydroxyjasmonic acid.
IUPAC name: 2-[(1R,2R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetate
SMILES: O=C([O-])C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO
SELFIES: [O][=C][Branch1][C][O-1][C][C@H1][C][C][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C][/C][=C][\C][C][O]
InChI: InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-/t9-,10-/m1/s1
Topological polar surface area: 77.4
XLogP: 1.0
The molecule is a member of the class of neuraminic acids that is N-acetylneuraminic acid in which the hydroxy group at position 9 has been glycosylated by a beta-D-galactopyranosyl group. It is a member of neuraminic acids and a beta-D-galactoside. It derives from a N-acetylneuraminic acid.
IUPAC name: (4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC(O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][=C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][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][O][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring1][O][O]
InChI: InChI=1S/C17H29NO14/c1-5(20)18-9-6(21)2-17(29,16(27)28)32-14(9)10(23)7(22)4-30-15-13(26)12(25)11(24)8(3-19)31-15/h6-15,19,21-26,29H,2-4H2,1H3,(H,18,20)(H,27,28)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,17?/m0/s1
Topological polar surface area: 256.0
XLogP: -5.1
The molecule is a piperidinecarboxamide obtained by formal condensation of the carboxy group of N-butylpipecolic acid with the amino group of 2,6-dimethylaniline. It is a piperidinecarboxamide, an aromatic amide and a tertiary amino compound. It is a conjugate base of a 1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium.
IUPAC name: 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
SMILES: CCCCN1CCCCC1C(O)=Nc1c(C)cccc1C
SELFIES: [C][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C]
InChI: InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)
Topological polar surface area: 32.299
XLogP: 3.4
The molecule is a pyrroline that is 1-pyrroline in which the hydrogen at position 2 is replaced by an acetyl group. It is an aroma and flavour compound present in jasmine rice and basmati rice. It is responsible for the 'popcorn' aroma in a large variety of cereal and food products. It is one of the key odourants of the crust of bread and considered to be responsible for the cracker-like odour properties. In bread, it is primarily generated during baking but amounts are influenced by ingredient composition and fermentation conditions. It has a role as a metabolite, a flavouring agent and a Maillard reaction product. It is a methyl ketone, a pyrroline and an acylimine.
IUPAC name: 1-(3,4-dihydro-2H-pyrrol-5-yl)ethanone
SMILES: CC(=O)C1=NCCC1
SELFIES: [C][C][=Branch1][C][=O][C][=N][C][C][C][Ring1][Branch1]
InChI: InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3
Topological polar surface area: 29.4
XLogP: -0.4
The molecule is a dTDP-sugar having 3,4-didehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose(2-).
IUPAC name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,6R)-6-methyl-4,5-dioxooxan-2-yl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3CC(=O)C(=O)[C@@H](C)O3)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Branch1][C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Ring2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][Ring1][=Branch2][O][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][S][O]
InChI: InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-/m1/s1
Topological polar surface area: 225.0
XLogP: -3.6
The molecule is a hydrochloride salt obtained by reaction of carmoxirole with one equivalent of hydrochloric acid. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo. It has a role as a dopamine agonist, an antihypertensive agent and a platelet aggregation inhibitor. It contains a carmoxirole(1+).
IUPAC name: 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid;hydrochloride
SMILES: Cl.O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
SELFIES: [Cl].[O][=C][Branch1][C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C24H26N2O2.ClH/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18;/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28);1H
Topological polar surface area: 56.3
The molecule is a steroid saponin isolated from Ornithogalum saundersiae and Galtonia candicans and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester and a cinnamate ester. It derives from a trans-cinnamic acid.
IUPAC name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-3-oxoheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate
SMILES: CC(=O)O[C@H]1[C@H](O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]2(O)[C@@H](C)C(=O)CCC(C)C)OC[C@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccccc1
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][=Branch1][=C][O][C@H1][C][C@H1][C@@H1][C][C][=C][C][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][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][O][Branch1][C][C][C@@][Ring2][Ring1][#C][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][O][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C54H78O19/c1-27(2)12-16-36(57)28(3)54(65)40(23-35-33-15-14-31-22-32(18-20-52(31,5)34(33)19-21-53(35,54)6)69-49-45(64)44(63)43(62)39(24-55)70-49)71-51-48(68-29(4)56)46(38(59)26-67-51)73-50-47(42(61)37(58)25-66-50)72-41(60)17-13-30-10-8-7-9-11-30/h7-11,13-14,17,27-28,32-35,37-40,42-51,55,58-59,61-65H,12,15-16,18-26H2,1-6H3/b17-13+/t28-,32-,33+,34-,35-,37+,38-,39+,40-,42-,43+,44-,45+,46-,47+,48+,49+,50-,51-,52-,53-,54+/m0/s1
Topological polar surface area: 287.0
XLogP: 3.2
The molecule is a cardiolipin 72:4(2-) that is the dianion formed from tetraoleoyl cardiolipin by loss of an electron from each of the phospho groups; major species at pH 7.3. It is a conjugate base of a tetraoleyl cardiolipin.
IUPAC name: [3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [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][Branch2][=Branch1][N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1
Topological polar surface area: 243.0
XLogP: 26.6
The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
IUPAC name: (1R,6R,7E,9S,11E,13R,14S,16S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,5,20-trione
SMILES: C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)N=C(O)[C@]23C(=O)CCC(=O)[C@H](O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O
SELFIES: [C][=C][C@@H1][Branch1][C][C][C@H1][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@][Ring1][S][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][/C][Branch1][C][C][=C][/C@@H1][Branch1][C][C][C][/C][=C][/C@H1][Ring2][Ring1][C][C@@H1][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25,28-30,33,37-38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25-,28-,29+,30+,32+/m0/s1
Topological polar surface area: 120.0
XLogP: 2.8
The molecule is a tripeptide formed from L-valine, L-tyrosine and L-valine residues joined in sequence. It has a role as a metabolite.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
SMILES: CC(C)[C@H](N)C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@H](C(=O)O)C(C)C
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C19H29N3O5/c1-10(2)15(20)18(25)21-14(9-12-5-7-13(23)8-6-12)17(24)22-16(11(3)4)19(26)27/h5-8,10-11,14-16,23H,9,20H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t14-,15-,16-/m0/s1
Topological polar surface area: 142.0
XLogP: -2.1
The molecule is a sesquiterpene lactone that is hexahydro-1-benzofuran-2(3H)-one substituted by a methyl group at position 6, methylene group at position 3, isopropenyl group at position 5 and a vinyl group at position 6. Isolated from Inula helenium and Rudbeckia laciniata, it exhibits antiproliferative activity. It has a role as a metabolite and an antineoplastic agent.
IUPAC name: (3aR,5R,6R,7aR)-6-ethenyl-6-methyl-3-methylidene-5-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
SMILES: C=C[C@@]1(C)C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]1C(=C)C
SELFIES: [C][=C][C@@][Branch1][C][C][C][C@H1][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C@H1][Ring1][#Branch1][C][C@@H1][Ring1][N][C][=Branch1][C][=C][C]
InChI: InChI=1S/C15H20O2/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(16)17-13/h6,11-13H,1-2,4,7-8H2,3,5H3/t11-,12-,13-,15+/m1/s1
Topological polar surface area: 26.3
XLogP: 4.1
The molecule is an L-tyrosine derivative in which the phenolic hydrogen is replaced by a dimethylallyl group. It is a tautomer of a 4-O-dimethylallyl-L-tyrosine zwitterion.
IUPAC name: (2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid
SMILES: CC(C)=CCOc1ccc(C[C@H](N)C(=O)O)cc1
SELFIES: [C][C][Branch1][C][C][=C][C][O][C][=C][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][Ring1][N]
InChI: InChI=1S/C14H19NO3/c1-10(2)7-8-18-12-5-3-11(4-6-12)9-13(15)14(16)17/h3-7,13H,8-9,15H2,1-2H3,(H,16,17)/t13-/m0/s1
Topological polar surface area: 72.6
XLogP: 0.4
The molecule is a coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 4-coumarate.
IUPAC name: (E)-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILES: O=C(O)/C=C/c1ccc(O)cc1
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
Topological polar surface area: 57.5
XLogP: 1.5
The molecule is a member of the class of phenols that is phenol substitutedpby a methoxy group at position 2, a 1-hydroxypropyl group at position 4 and a 2-methoxy-4-propylphenoxy group at position 6 respectively. It is a phenylpropanoid, a secondary alcohol and a member of guaiacols.
IUPAC name: 4-(1-hydroxypropyl)-2-methoxy-6-(2-methoxy-4-propylphenoxy)phenol
SMILES: CCCc1ccc(Oc2cc(C(O)CC)cc(OC)c2O)c(OC)c1
SELFIES: [C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][#Branch1][C][Branch1][C][O][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][N][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C20H26O5/c1-5-7-13-8-9-16(17(10-13)23-3)25-19-12-14(15(21)6-2)11-18(24-4)20(19)22/h8-12,15,21-22H,5-7H2,1-4H3
Topological polar surface area: 68.2
XLogP: 4.4
The molecule is benzoic acid substituted with hydroxy groups at C-3 and -4 and with a polyprenyl chain of unspecified length at C-5. It is a conjugate acid of a 3,4-dihydroxy-5-polyprenylbenzoate.
IUPAC name: 3,4-dihydroxy-5-(3-methylbut-2-enyl)benzoic acid
SMILES: CC(C)=CCc1cc(C(=O)O)cc(O)c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][O][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C12H14O4/c1-7(2)3-4-8-5-9(12(15)16)6-10(13)11(8)14/h3,5-6,13-14H,4H2,1-2H3,(H,15,16)
Topological polar surface area: 77.8
XLogP: 2.7
The molecule is a 3-oxo steroid that is estr-5(10)-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 17. It is a 3-oxo steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.
IUPAC name: (8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2O)CC(=O)CC4
SELFIES: [C][C@][C][C][C@@H1][C][=C][Branch1][#C][C][C][C@H1][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][C][C@@H1][Ring1][=N][O][C][C][=Branch1][C][=O][C][C][Ring1][#C]
InChI: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-17,20H,2-10H2,1H3/t14-,15-,16+,17+,18+/m1/s1
Topological polar surface area: 37.3
XLogP: 2.2
The molecule is a harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7 and has been reduced across the 3,4 bond. It has a role as a oneirogen. It derives from a hydride of a harman.
IUPAC name: 7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILES: COc1ccc2c3c([nH]c2c1)C(C)=NCC3
SELFIES: [C][O][C][=C][C][=C][C][=C][Branch1][Branch2][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Branch1][C][C][=N][C][C][Ring1][#Branch2]
InChI: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3
Topological polar surface area: 37.4
XLogP: 2.1
The molecule is an sn-glycerol 3-phosphate having unsubstituted hydroxy groups. It has a role as a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glycerol 1-phosphate and a member of sn-glycerol 3-phosphates. It derives from a glycerol. It is a conjugate acid of a sn-glycerol 3-phosphate(2-). It is an enantiomer of a sn-glycerol 1-phosphate.
IUPAC name: [(2R)-2,3-dihydroxypropyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H](O)CO
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
Topological polar surface area: 107.0
XLogP: -2.9
The molecule is an extended flavonoid that is 1,2,6a,11b-tetrahydro-6H-[1]benzofuro[3,2-b]furo[2,3-h]chromene substituted by hydroxy groups at positions 5, 6a and 9, a prenyl group at position 11b, a prop-1-en-2-yl group at position 2 and an oxo group at position 6. It has been isolated from the twigs of Morus nigra. It has a role as a metabolite and a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
IUPAC name: (1R,6R,13S)-10,13,17-trihydroxy-1-(3-methylbut-2-enyl)-6-prop-1-en-2-yl-2,7,14-trioxapentacyclo[11.7.0.03,11.04,8.015,20]icosa-3(11),4(8),9,15(20),16,18-hexaen-12-one
SMILES: C=C(C)[C@H]1Cc2c(cc(O)c3c2O[C@]2(CC=C(C)C)c4ccc(O)cc4O[C@]2(O)C3=O)O1
SELFIES: [C][=C][Branch1][C][C][C@H1][C][C][=C][Branch2][Ring2][N][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@][Ring1][#C][Branch1][C][O][C][Ring2][Ring1][Ring2][=O][O][Ring2][Ring1][=N]
InChI: InChI=1S/C25H24O7/c1-12(2)7-8-24-16-6-5-14(26)9-20(16)31-25(24,29)23(28)21-17(27)11-19-15(22(21)32-24)10-18(30-19)13(3)4/h5-7,9,11,18,26-27,29H,3,8,10H2,1-2,4H3/t18-,24-,25-/m1/s1
Topological polar surface area: 105.0
XLogP: 4.9
The molecule is a pyridinemonocarboxylic acid in which the carboxy group is located at position 2. It is an intermediate in the metabolism of tryptophan. It has a role as a MALDI matrix material and a human metabolite. It is a conjugate acid of a picolinate.
IUPAC name: pyridine-2-carboxylic acid
SMILES: O=C(O)c1ccccn1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
Topological polar surface area: 50.2
XLogP: 0.8