introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a steroid sulfate that is the sulfuric ester derivative of 5beta-cyprinol. It is a steroid sulfate, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 26-hydroxy steroid. It derives from a 5beta-cyprinol.
IUPAC name: [(6R)-2-(hydroxymethyl)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
SMILES: C[C@H](CCCC(CO)COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch2][Ring1][Ring1][C][C][C][C][Branch1][Ring1][C][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Topological polar surface area: 153.0
XLogP: 3.7
The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#26 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. 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 an oscr#26 and a (3R)-3,15-dihydroxypentadecanoic acid. It is a conjugate acid of a bhos#26(1-).
IUPAC name: (3R)-15-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxypentadecanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch2][O][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][Ring1][#Branch2][O]
InChI: InChI=1S/C21H40O7/c1-16-18(23)15-19(24)21(28-16)27-13-11-9-7-5-3-2-4-6-8-10-12-17(22)14-20(25)26/h16-19,21-24H,2-15H2,1H3,(H,25,26)/t16-,17+,18+,19+,21+/m0/s1
Topological polar surface area: 116.0
XLogP: 3.5
The molecule is an O-acylcarnitine having suberoyl (7-carboxyheptanoyl) as the acyl substituent. It has a role as a metabolite. It derives from a suberic acid. It is a conjugate acid of an O-suberoylcarnitine(1-).
IUPAC name: 4-(7-carboxyheptanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: C[N+](C)(C)C(CCC(=O)[O-])OC(=O)CCCCCCC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H27NO6/c1-16(2,3)12(10-11-14(19)20)22-15(21)9-7-5-4-6-8-13(17)18/h12H,4-11H2,1-3H3,(H-,17,18,19,20)
Topological polar surface area: 104.0
XLogP: 2.1
The molecule is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 2, 5 and 7 by hydroxy, methyl and methoxy groups respectively. It has a role as a bacterial metabolite. It is a naphthoic acid, a member of naphthols and a methoxynaphthalene.
IUPAC name: 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylic acid
SMILES: COc1cc(C)c2ccc(O)c(C(=O)O)c2c1
SELFIES: [C][O][C][=C][C][Branch1][C][C][=C][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][Ring1][#C]
InChI: InChI=1S/C13H12O4/c1-7-5-8(17-2)6-10-9(7)3-4-11(14)12(10)13(15)16/h3-6,14H,1-2H3,(H,15,16)
Topological polar surface area: 66.8
XLogP: 3.2
The molecule is a triterpene glycoside with strong antifungal activity against Aspergillus fumigatus and Candida albicans. It is isolated from natural Chaetomium sp.no.217. It has a role as an antimicrobial agent, an antifungal agent and a Chaetomium metabolite. It is a triterpenoid saponin, a monocarboxylic acid, an acetate ester and a monosaccharide derivative. It derives from a beta-D-glucose.
IUPAC name: (1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,8,9,10,11,12-decahydro-1H-chrysene-1-carboxylic acid
SMILES: CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CC[C@](C)([C@H](C)C(C)C)[C@@H](C(=O)O)[C@]1(C)CC3
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@][Branch1][C][C][C][=C][Branch2][Ring2][Ring2][C][C][C@H1][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=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][C][C][C][C@][Branch1][C][C][Branch1][#Branch2][C@H1][Branch1][C][C][C][Branch1][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@][Ring1][S][Branch1][C][C][C][C][Ring2][Ring2][Branch2]
InChI: InChI=1S/C38H62O10/c1-19(2)20(3)35(7)15-16-37(9)23-11-12-26-34(5,6)31(48-33-29(43)28(42)27(41)25(18-39)47-33)24(46-21(4)40)17-36(26,8)22(23)13-14-38(37,10)30(35)32(44)45/h19-20,24-31,33,39,41-43H,11-18H2,1-10H3,(H,44,45)/t20-,24-,25-,26+,27-,28+,29-,30-,31+,33+,35-,36-,37-,38+/m1/s1
Topological polar surface area: 163.0
XLogP: 5.7
The molecule is an organophosphate oxoanion that is the dianion of ethyl phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as an epitope, a phosphoantigen and a metabolite. It is a conjugate base of an ethyl hydrogen phosphate(1-).
IUPAC name: ethyl phosphate
SMILES: CCOP(=O)([O-])[O-]
SELFIES: [C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)/p-2
Topological polar surface area: 72.4
XLogP: -1.3
The molecule is an organic sulfamate oxoanion that is the conjugate base of cyclohexylsulfamic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a cyclohexylsulfamic acid.
IUPAC name: N-cyclohexylsulfamate
SMILES: O=S(=O)([O-])NC1CCCCC1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][N][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/p-1
Topological polar surface area: 77.6
XLogP: 0.6
The molecule is an azaspiro compound that is spirotetramat in which the carbonate ester group has been hydrolysed to the corresponding hydroxy group. It is the active insecticide of the proinsecticicde spirotetramat. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an insecticide. It is an azaspiro compound, a member of benzenes, an organic hydroxy compound, an enol, a member of tetramic acids and an ether.
IUPAC name: 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILES: COC1CCC2(CC1)N=C(O)C(c1cc(C)ccc1C)=C2O
SELFIES: [C][O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][=C][Branch1][C][O][C][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][S][O]
InChI: InChI=1S/C18H23NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,20H,6-9H2,1-3H3,(H,19,21)
Topological polar surface area: 58.6
XLogP: 2.4
The molecule is an organic cation that is the conjugate acid of L-alaninamide, obtained by protonation of the gamma-amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a L-alaninamide.
IUPAC name: [(2S)-1-amino-1-oxopropan-2-yl]azanium
SMILES: C[C@H]([NH3+])C(=N)O
SELFIES: [C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=N][O]
InChI: InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/p+1/t2-/m0/s1
Topological polar surface area: 70.7
XLogP: -1.4
The molecule is a phenyl acetate resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of acetic acid. It is a member of phenyl acetates and a member of nitrobenzenes. It derives from a 4-nitrophenol.
IUPAC name: (4-nitrophenyl) acetate
SMILES: CC(=O)Oc1ccc([N+](=O)[O-])cc1
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3
Topological polar surface area: 72.1
XLogP: 1.5
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is methacrylic acid (2-methylacrylic acid) in which the pro-Z hydrogen at the beta position has been replaced by an amino group. It is an alpha,beta-unsaturated monocarboxylic acid and an enamine. It derives from a methacrylic acid. It is a conjugate acid of a (Z)-3-amino-2-methylacrylate.
IUPAC name: (Z)-3-amino-2-methylprop-2-enoic acid
SMILES: C/C(=C/N)C(=O)O
SELFIES: [C][/C][=Branch1][Ring1][=C][/N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO2/c1-3(2-5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-
Topological polar surface area: 63.3
XLogP: 0.3
The molecule is a member of the class of isothiocyanates that is octyl isothiocyanate in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite and an allelochemical. It is an isothiocyanate and a sulfoxide. It derives from a hydride of an octane.
IUPAC name: 1-isothiocyanato-8-methylsulfinyloctane
SMILES: CS(=O)CCCCCCCCN=C=S
SELFIES: [C][S][=Branch1][C][=O][C][C][C][C][C][C][C][C][N][=C][=S]
InChI: InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3
Topological polar surface area: 80.7
XLogP: 3.2
The molecule is a fatty acid-taurine conjugate derived from dodecanoic acid. It has a role as a mouse metabolite. It derives from a dodecanoic acid. It is a conjugate acid of a N-dodecanoyltaurine(1-).
IUPAC name: 2-(dodecanoylamino)ethanesulfonic acid
SMILES: CCCCCCCCCCCC(O)=NCCS(=O)(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C14H29NO4S/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19)
Topological polar surface area: 91.8
XLogP: 3.6
The molecule is a monocarboxylic acid anion that is the conjugate base of bisorcic, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a bisorcic.
IUPAC name: (2S)-2,5-diacetamidopentanoate
SMILES: CC([O-])=NCCC[C@H](N=C(C)O)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/p-1/t8-/m0/s1
Topological polar surface area: 98.3
XLogP: -1.1
The molecule is a wax ester obtained by the formal condensation of hexadecan-1-ol with palmitoleic acid. It derives from a palmitoleic acid and a hexadecan-1-ol.
IUPAC name: hexadecyl (Z)-hexadec-9-enoate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C32H62O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-31H2,1-2H3/b16-14-
Topological polar surface area: 26.3
XLogP: 14.3
The molecule is a phenyl acetate obtained by the formal condensation of the hydroxy group of syringaldehyde with acetic acid. It is a dimethoxybenzene, a member of benzaldehydes and a member of phenyl acetates. It derives from a syringaldehyde.
IUPAC name: (4-formyl-2,6-dimethoxyphenyl) acetate
SMILES: COc1cc(C=O)cc(OC)c1OC(C)=O
SELFIES: [C][O][C][=C][C][Branch1][Ring1][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C11H12O5/c1-7(13)16-11-9(14-2)4-8(6-12)5-10(11)15-3/h4-6H,1-3H3
Topological polar surface area: 61.8
XLogP: 1.1
The molecule is a pyrrolizine alkaloid that is produced by several Jacobaea species and displays toxicity towards insect herbivores. It has a role as a Jacobaea metabolite and an insecticide. It is a macrocyclic lactone, a pyrrolizine alkaloid, an olefinic compound, an organic heteropentacyclic compound, a tertiary amino compound, an epoxide and a primary alcohol. It derives from a senecionan.
IUPAC name: (5R,7S,9Z,12R,18R)-9-ethylidene-7-(hydroxymethyl)-5-methyl-3,6,11-trioxa-15-azatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-ene-4,10-dione
SMILES: C/C=C1/C[C@@]2(CO)O[C@@]2(C)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
SELFIES: [C][/C][=C][/C][C@@][Branch1][Ring1][C][O][O][C@@][Ring1][Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][N][C][C][C@@H1][Branch1][#Branch1][O][C][Ring2][Ring1][Branch1][=O][C@@H1][Ring1][O][Ring1][Branch2]
InChI: InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18+/m1/s1
Topological polar surface area: 88.6
XLogP: -0.2
The molecule is a myo-inositol pentakisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a myo-inositol 1,3,4,5,6-pentakisphosphate(10-).
IUPAC name: [(1R,2S,4R,5S)-3-hydroxy-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1?,2-,3+,4+,5-,6?
Topological polar surface area: 354.0
XLogP: -9.2
The molecule is a phosphatidylcholine 24:0 in which the acyl groups at positions 1 and 2 are specified as lauroyl (dodecanoyl). It has a role as a LRH-1 agonist. It is a phosphatidylcholine 24:0 and a dodecanoate ester. It is a conjugate base of a 1,2-dilauroyl-sn-glycero-3-phosphocholine(1+).
IUPAC name: [(2R)-2,3-di(dodecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/t30-/m1/s1
Topological polar surface area: 111.0
XLogP: 9.1
The molecule is trianion of N-[(R)-4-phosphopantothenoyl]-L-cysteine arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N-[(R)-4-phosphopantothenoyl]-L-cysteine.
IUPAC name: (2R)-2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoate
SMILES: CC(C)(COP(=O)(O)O)[C@@H](O)C([O-])=NCCC([O-])=N[C@@H](CS)C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-3/t7-,9-/m0/s1
Topological polar surface area: 192.0
XLogP: -2.0
The molecule is a C18, straight-chain, hydroxy fatty acid composed of linoleic acid having an (R)-hydroxy group at the 8-position. It is a long-chain fatty acid, a straight-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a linoleic acid.
IUPAC name: (8R,9Z,12Z)-8-hydroxyoctadeca-9,12-dienoic acid
SMILES: CCCCC/C=C\C/C=C\[C@H](O)CCCCCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C@H1][Branch1][C][O][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h6-7,11,14,17,19H,2-5,8-10,12-13,15-16H2,1H3,(H,20,21)/b7-6-,14-11-/t17-/m0/s1
Topological polar surface area: 57.5
XLogP: 5.1
The molecule is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypristanic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pristanoyl-CoA.
IUPAC name: 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] 3-hydroxy-2,6,10,14-tetramethylpentadecanethioate
SMILES: CC(C)CCCC(C)CCCC(C)CCC(O)C(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
SELFIES: [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][O][C][Branch1][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][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]
InChI: InChI=1S/C40H72N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-29,32-34,38,48,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25?,26?,27?,28?,29-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 409.0
XLogP: 1.1
The molecule is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by an isopropyl and a prop-1-en-3-yl group at position 5.
IUPAC name: 5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILES: C=CCC1(C(C)C)C(O)=NC(=O)N=C1O
SELFIES: [C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][O][O]
InChI: InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
Topological polar surface area: 75.3
XLogP: 1.1
The molecule is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a sulfinyl group. It is a tripeptide, a L-cysteine derivative and a S-substituted glutathione. It is a conjugate acid of a glutathione S-sulfinate(2-).
IUPAC name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfinosulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=N[C@@H](CSS(=O)O)C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][=N][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][S][S][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H17N3O8S2/c11-5(10(18)19)1-2-7(14)13-6(4-22-23(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/t5-,6-/m0/s1
Topological polar surface area: 241.0
XLogP: -5.0
The molecule is a secondary alcohol that is cyclohexanol substituted by two methyl groups at the 3-position and one methyl group at the 5-position. It exhibits inhibitory activity against HMG-CoA reductase ( EC 1.1.1.34/EC 1.1.1.88). It has a role as an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a member of cyclohexanols and a secondary alcohol.
IUPAC name: 3,3,5-trimethylcyclohexan-1-ol
SMILES: CC1CC(O)CC(C)(C)C1
SELFIES: [C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2]
InChI: InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3
Topological polar surface area: 20.2
XLogP: 2.6
The molecule is a glucotriose consisting of a beta-D-glucopyranose residue and two alpha-D-glucopyranose residues joined in sequence by (1->4) and (1->1) glycosidic bonds. It is a glucotriose and a glycosyl glycoside derivative.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][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][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)16(30-4)33-15-6(3-21)32-18(14(29)11(15)26)34-17-13(28)10(25)8(23)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is a citrate(2-) that is the conjugate base of 3,4-dicarboxy-3-hydroxybutanoate. It is a conjugate base of a 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate and a 3,4-dicarboxy-3-hydroxybutanoate. It is a tautomer of a 3-carboxy-3-hydroxypentanedioate.
IUPAC name: 2-(carboxymethyl)-2-hydroxybutanedioate
SMILES: O=C([O-])CC(O)(CC(=O)[O-])C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2
Topological polar surface area: 138.0
XLogP: -0.4
The molecule is a trienoic fatty acid that is (6E,8Z,11Z)-icosatrienoic acid carrying an additional oxo substituent at position 5. It has a role as a human xenobiotic metabolite. It is an oxo fatty acid, a long-chain fatty acid and a trienoic fatty acid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 5-oxo-ETrE(1-).
IUPAC name: (6E,8Z,11Z)-5-oxoicosa-6,8,11-trienoic acid
SMILES: CCCCCCCC/C=C\C/C=C\C=C\C(=O)CCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+
Topological polar surface area: 54.4
XLogP: 5.8
The molecule is a benzenetriol with hydroxy groups at position 1, 3 and 5. It has a role as an algal metabolite.
IUPAC name: benzene-1,3,5-triol
SMILES: Oc1cc(O)cc(O)c1
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
Topological polar surface area: 60.7
XLogP: 0.2
The molecule is a cyanoamino acid that is the 3-cyano-derivative of L-alanine. It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It is a cyanoamino acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 3-cyano-L-alaninate. It is a tautomer of a 3-cyano-L-alanine zwitterion.
IUPAC name: (2S)-2-amino-3-cyanopropanoic acid
SMILES: N#CC[C@H](N)C(=O)O
SELFIES: [N][#C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1
Topological polar surface area: 87.1
XLogP: -3.7