introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a cholanic acid anion that is the conjugate base of 3,7,12-trioxo-5beta-cholanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3,7,12-trioxo-5beta-cholanic acid.
IUPAC name: (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[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][=Branch1][C][=O][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][=Branch1][C][=O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
Topological polar surface area: 91.3
XLogP: 3.2
The molecule is an aldehyde that is furan with the hydrogen at position 2 substituted by a formyl group. It has a role as a Maillard reaction product and a metabolite. It is a member of furans and an aldehyde. It derives from a furan.
IUPAC name: furan-2-carbaldehyde
SMILES: O=Cc1ccco1
SELFIES: [O][=C][C][=C][C][=C][O][Ring1][Branch1]
InChI: InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
Topological polar surface area: 30.2
XLogP: 0.4
The molecule is a non-proteinogenic alpha-amino acid that is isobutyric acid in which the alpha-hydrogen has been replaced by a methylamino group. It has a role as a human urinary metabolite. It is an alanine derivative, a non-proteinogenic alpha-amino acid and a secondary amino compound. It derives from an isobutyric acid.
IUPAC name: 2-methyl-2-(methylamino)propanoic acid
SMILES: CNC(C)(C)C(=O)O
SELFIES: [C][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)
Topological polar surface area: 49.3
XLogP: -2.3
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-galactosyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-galactosyl ditrans,octacis-undecaprenyl diphosphate.
IUPAC name: [oxido-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl] [(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
SMILES: 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-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [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-1][O][P][=Branch1][C][=O][Branch1][C][O-1][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]
InChI: InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58+,59+,60-,61-/m1/s1
Topological polar surface area: 198.0
XLogP: 15.7
The molecule is a cadinane sesquiterpenoid that consists of 4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1S,4S,4aR,8aS)-configuration. It has a role as a plant metabolite, a fungicide, a volatile oil component, a marine metabolite and a bacterial metabolite. It is a cadinane sesquiterpenoid, a carbobicyclic compound, a tertiary alcohol and a member of octahydronaphthalenes. It is an enantiomer of a (+)-Tau-muurolol.
IUPAC name: (1S,4S,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
SMILES: CC1=C[C@H]2[C@H](C(C)C)CC[C@](C)(O)[C@H]2CC1
SELFIES: [C][C][=C][C@H1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][O][C][C][Ring1][#C]
InChI: InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m0/s1
Topological polar surface area: 20.2
XLogP: 3.3
The molecule is an omega-(methylsulfany)alkyl desulfoglucosinolate in which the omega-(methylsulfany)alkyl group is specified as 7-(methylsulfanyl)heptyl. It has a role as an Arabidopsis thaliana metabolite.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-hydroxy-8-methylsulfanyloctanimidothioate
SMILES: CSCCCCCCCC(=NO)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][S][C][C][C][C][C][C][C][C][=Branch1][Ring1][=N][O][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C15H29NO6S2/c1-23-8-6-4-2-3-5-7-11(16-21)24-15-14(20)13(19)12(18)10(9-17)22-15/h10,12-15,17-21H,2-9H2,1H3/t10-,12-,13+,14-,15+/m1/s1
Topological polar surface area: 173.0
XLogP: 1.5
The molecule is an organoselenium compound of two methyl groups covalently bound to a selenium. It has a role as a plant metabolite and a bacterial xenobiotic metabolite.
IUPAC name: methylselanylmethane
SMILES: C[Se]C
SELFIES: [C][Se][C]
InChI: InChI=1S/C2H6Se/c1-3-2/h1-2H3
Topological polar surface area: 0.0
The molecule is any member of the class of abscisates obtained by removal of a proton from the carboxy group of a 2-trans-abscisic acid. It is a conjugate base of a 2-trans-abscisic acid.
IUPAC name: (2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
SMILES: CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)[O-]
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][Branch1][C][O][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7+
Topological polar surface area: 77.4
XLogP: 2.3
The molecule is a tripeptide composed of L-leucine, L-phenylalanine and L-asparagine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-phenylalanine and a L-asparagine.
IUPAC name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
SMILES: CC(C)C[C@H](N)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC(=N)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][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][#Branch1][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H28N4O5/c1-11(2)8-13(20)17(25)22-14(9-12-6-4-3-5-7-12)18(26)23-15(19(27)28)10-16(21)24/h3-7,11,13-15H,8-10,20H2,1-2H3,(H2,21,24)(H,22,25)(H,23,26)(H,27,28)/t13-,14-,15-/m0/s1
Topological polar surface area: 165.0
XLogP: -2.9
The molecule is a doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-L-aspartic acid. It has a role as an antioxidant, a human metabolite, a mouse metabolite and a rat metabolite. It is a N-acyl-L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-aspartate(2-). It is a conjugate base of a N-acetyl-L-aspartic acid.
IUPAC name: (2S)-2-acetamidobutanedioate
SMILES: CC([O-])=N[C@@H](CC(=O)[O-])C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1
Topological polar surface area: 109.0
XLogP: 0.2
The molecule is an organic cation obtained by protonation of the tertiary amino function of gramine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a gramine.
IUPAC name: 1H-indol-3-ylmethyl(dimethyl)azanium
SMILES: CN(C)CC1=C[NH2+]c2ccccc21
SELFIES: [C][N][Branch1][C][C][C][C][=C][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
InChI: InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3/p+1
Topological polar surface area: 20.2
XLogP: 1.8
The molecule is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a formyl group. It has a role as a human metabolite. It is a 3beta-sterol and a steroid aldehyde. It derives from a zymosterol. It derives from a hydride of a lanostane.
IUPAC name: (3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde
SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][=O][C@@H1][Ring1][O][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1
Topological polar surface area: 37.3
XLogP: 7.6
The molecule is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a hydroxymethyl group. It has a role as a human metabolite. It is a 3beta-sterol and a diol. It derives from a zymosterol. It derives from a hydride of a lanostane.
IUPAC name: (3S,4R,5R,10S,13R,14R,17R)-4-(hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][O][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1
Topological polar surface area: 40.5
XLogP: 7.7
The molecule is a 4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide that has R configuration. It is used as oral farnesyltransferase inhibitor. It has a role as an antineoplastic agent and an EC 2.5.1.58 (protein farnesyltransferase) inhibitor.
IUPAC name: 4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILES: N=C(O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
SELFIES: [N][=C][Branch1][C][O][N][C][C][C][Branch2][Ring2][P][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][S][C@H1][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][P]
InChI: InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1
Topological polar surface area: 79.5
XLogP: 4.8
The molecule is a dicarboxylic acid that is pyrole bearing aminomethyl, carboxymethyl and 2-carboxyethyl substituents at positions 2, 3 and 4 respectively. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of pyrroles, a dicarboxylic acid and an aralkylamino compound. It is a conjugate acid of a porphobilinogen(1-).
IUPAC name: 3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
SMILES: NCc1[nH]cc(CCC(=O)O)c1CC(=O)O
SELFIES: [N][C][C][NH1][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)
Topological polar surface area: 116.0
XLogP: -3.5
The molecule is an androstanoid that is androst-4-en-19-al substituted by oxo groups at positions 3 and 17. It has a role as a human metabolite. It is a 17-oxo steroid, a 19-oxo steroid, an androstanoid, a steroid aldehyde and a 3-oxo-Delta(4) steroid. It derives from an androst-4-ene-3,17-dione.
IUPAC name: (8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][=O][C@@H1][Ring1][P][C][C][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,19+/m0/s1
Topological polar surface area: 51.2
XLogP: 1.7
The molecule is an oligosaccharide sulfate that is Delta(4)-beta-D-GlcpA2S-(1->4)-beta-D-GlcpNS in which the hydroxy group at position 6 of the 2-sulfoamino-beta-D-glucopyranose moiety has been converted into the corresponding sulfamic acid derivative. It is a disaccharide derivative, an oligosaccharide sulfate, a member of sulfamic acids and a monocarboxylic acid.
IUPAC name: (2R,3R,4R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: O=C(O)C1=C(O)[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@H](O)O[C@@H]2COS(=O)(=O)O)O1
SELFIES: [O][=C][Branch1][C][O][C][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][Ring2][Branch1][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][S][=Branch1][C][=O][=Branch1][C][=O][O][O][Ring2][Ring1][P]
InChI: InChI=1S/C12H19NO20S3/c14-4-3(13-34(20,21)22)11(19)30-2(1-29-35(23,24)25)7(4)31-12-9(33-36(26,27)28)6(16)5(15)8(32-12)10(17)18/h2-4,6-7,9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t2-,3-,4-,6+,7-,9-,11-,12-/m1/s1
Topological polar surface area: 365.0
XLogP: -5.4
The molecule is a docosanoid anion that is the conjugate base of resolvin T2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T2.
IUPAC name: (8Z,10E,14E,16Z,19Z)-7,12,13-trihydroxydocosa-8,10,14,16,19-pentaenoate
SMILES: CC/C=C\C/C=C\C=C\C(O)C(O)/C=C/C=C\C(O)CCCCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][Branch1][C][O][/C][=C][/C][=C][\C][Branch1][C][O][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H34O5/c1-2-3-4-5-6-7-10-16-20(24)21(25)17-13-12-15-19(23)14-9-8-11-18-22(26)27/h3-4,6-7,10,12-13,15-17,19-21,23-25H,2,5,8-9,11,14,18H2,1H3,(H,26,27)/p-1/b4-3-,7-6-,15-12-,16-10+,17-13+
Topological polar surface area: 101.0
XLogP: 3.9
The molecule is a tripeptide composed of L-glutamic acid, L-alanine, and glycine residues joined in sequence by peptide linkages. It has a role as a mammalian metabolite. It derives from a L-glutamic acid, a L-alanine and a glycine.
IUPAC name: (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: C[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O
SELFIES: [C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H17N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h5-6H,2-4,11H2,1H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
Topological polar surface area: 159.0
XLogP: -4.4
The molecule is an N-acyl-L-alpha-amino acid that is L-alpha-phenylglycine in which a hydrogen attached to the nitrogen has been replaced by an acetyl group. It is a N-acyl-L-alpha-amino acid, a glycine derivative and a non-proteinogenic amino acid derivative. It derives from a L-alpha-phenylglycine. It is a conjugate acid of a N-acetyl-L-alpha-phenylglycinate.
IUPAC name: (2S)-2-acetamido-2-phenylacetic acid
SMILES: CC(O)=N[C@H](C(=O)O)c1ccccc1
SELFIES: [C][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H11NO3/c1-7(12)11-9(10(13)14)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,11,12)(H,13,14)/t9-/m0/s1
Topological polar surface area: 66.4
XLogP: 0.8
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of any L-polyhomomethionine; major species at pH 7.3. It is a L-alpha-amino acid zwitterion and a sulfur-containing amino-acid anion. It is a tautomer of a L-polyhomomethionine.
IUPAC name: (2S)-2-azaniumyl-5-methylsulfanylpentanoate
SMILES: CSCCC[C@H](N)C(=O)O
SELFIES: [C][S][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
Topological polar surface area: 93.1
XLogP: -1.4
The molecule is a diterpene derived from labdane by dehydrogenation across the C(8)-C(17), C(12)-C(13) and C(14)-C(15) bonds. It derives from a hydride of a labdane.
IUPAC name: (4aS,8R,8aS)-4,4,8a-trimethyl-7-methylidene-8-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalene
SMILES: C=C/C(C)=C/C[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C
SELFIES: [C][=C][/C][Branch1][C][C][=C][/C][C@@H1][C][=Branch1][C][=C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][=N][Ring1][Branch2][C]
InChI: InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18+,20-/m1/s1
Topological polar surface area: 0.0
XLogP: 7.2
The molecule is an androstanoid that is testosterone substituted by a beta-hydroxy group at position 16. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has a role as an androgen and a Daphnia magna metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, an androstanoid and a 16beta-hydroxy steroid. It derives from a testosterone.
IUPAC name: (8R,9S,10R,13S,14S,16S,17R)-16,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@@H]2O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1
Topological polar surface area: 57.5
XLogP: 2.3
The molecule is a hippurate that is the conjugate base of p-aminohippuric acid, arising from deprotonation of the carboxy group. It is a conjugate base of a p-aminohippuric acid.
IUPAC name: 2-[(4-aminobenzoyl)amino]acetate
SMILES: Nc1ccc(C(=O)NCC(=O)[O-])cc1
SELFIES: [N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][=N]
InChI: InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)/p-1
Topological polar surface area: 95.2
XLogP: -0.2
The molecule is an organic heterotricyclic compound and guaianolide sesquiterpene lactone that is acrylic acid which is substituted at position 2 by a 4-hydroxy-3,8-bis(methylene)decahydoazulen-5-yl group and in which the hydroxy group and the carboxy group have undergone formal condensation to afford the corresponding gamma-lactone. It has a role as a metabolite, a trypanocidal drug, an antineoplastic agent, a cyclooxygenase 2 inhibitor, an antimycobacterial drug and an apoptosis inducer. It is a sesquiterpene lactone, a guaiane sesquiterpenoid, an organic heterotricyclic compound and a gamma-lactone.
IUPAC name: (3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILES: C=C1CC[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
SELFIES: [C][=C][C][C][C@H1][C][=Branch1][C][=C][C][C][C@H1][C][=Branch1][C][=C][C][=Branch1][C][=O][O][C@@H1][Ring1][#Branch1][C@@H1][Ring1][S][Ring1][=N]
InChI: InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1
Topological polar surface area: 26.3
XLogP: 2.6
The molecule is trianion of 3-ADP-glyceric acid arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 3-ADP-glyceric acid.
IUPAC name: 3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxypropanoate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OCC(O)C(=O)[O-])[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/p-3/t5?,6-,8-,9-,12-/m1/s1
Topological polar surface area: 288.0
XLogP: -4.6
The molecule is a single-stranded DNA oligonucleotide comprising two 2'-deoxyguanosine residues connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus. It has a role as a Mycoplasma genitalium metabolite. It is a single-stranded DNA oligonucleotide and a 5'-phospho-(3'->5')-dinucleotide.
IUPAC name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES: N=c1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(=N)[nH]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Branch1][S][C@H1][C][C@H1][Branch2][Ring2][=Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Ring2][C][C][=Ring2][Ring2][#Branch1][NH1][Ring2][Ring2][N]
InChI: InChI=1S/C20H26N10O13P2/c21-19-25-15-13(17(32)27-19)23-5-29(15)11-1-7(31)9(41-11)3-40-45(37,38)43-8-2-12(42-10(8)4-39-44(34,35)36)30-6-24-14-16(30)26-20(22)28-18(14)33/h5-12,31H,1-4H2,(H,37,38)(H2,34,35,36)(H3,21,25,27,32)(H3,22,26,28,33)/t7-,8-,9+,10+,11+,12+/m0/s1
Topological polar surface area: 332.0
XLogP: -5.8