introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the ion of overall charge -3 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine.
IUPAC name: (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[oxido-[oxido-[(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-undecaenoxy]phosphoryl]oxyphosphoryl]oxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-6-azaniumyl-1-[[(2R)-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoate
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](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC([O-])=N[C@@H](CCCCN)C(O)=N[C@H](C)C([O-])=N[C@H](C)C(=O)O)C(=O)O)[C@H]1N=C(C)[O-]
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][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch1][Ring1][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][#Branch1][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O-1][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@H1][Ring2][Ring2][S][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-3/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1
Topological polar surface area: 449.0
XLogP: 13.2
The molecule is the (R)-enantiopmer of nipecotic acid. It is an enantiomer of a (S)-nipecotic acid. It is a tautomer of a (R)-nipecotic acid zwitterion.
IUPAC name: (3R)-piperidine-3-carboxylic acid
SMILES: O=C(O)[C@@H]1CCCNC1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][C][C][N][C][Ring1][=Branch1]
InChI: InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1
Topological polar surface area: 49.3
XLogP: -2.9
The molecule is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 16beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a hydride of a 5beta-cardanolide.
IUPAC name: (3S,5R,8R,9S,10R,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)C[C@H](O)[C@@H]2C1=CC(=O)OC1
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][C][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][=O][C@@][Ring1][P][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1]
InChI: InChI=1S/C23H32O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)10-18(26)20(21)13-8-19(27)29-11-13/h8,12,14-18,20,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16+,17-,18+,20+,21-,22-,23+/m1/s1
Topological polar surface area: 104.0
XLogP: 0.2
The molecule is a gamma-lactone that is phthalide substituted by a butylidene group at position 3. Isolated from Ligusticum porteri, it exhibits hypoglycemic activity. It has a role as a metabolite, a hypoglycemic agent and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of 2-benzofurans and a gamma-lactone. It derives from a 2-benzofuran-1(3H)-one.
IUPAC name: (3Z)-3-butylidene-2-benzofuran-1-one
SMILES: CCC/C=C1\OC(=O)c2ccccc21
SELFIES: [C][C][C][/C][=C][\O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
InChI: InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8-
Topological polar surface area: 26.3
XLogP: 3.2
The molecule is an (omega-1)-hydroxy fatty acid that is trans-2-decenoic acid in which the hydrogen at the 9-pro-R position is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
IUPAC name: (E,9R)-9-hydroxydec-2-enoic acid
SMILES: C[C@@H](O)CCCCC/C=C/C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h6,8-9,11H,2-5,7H2,1H3,(H,12,13)/b8-6+/t9-/m1/s1
Topological polar surface area: 57.5
XLogP: 2.1
The molecule is propylphosphonic acid in which one of the hydrogens at position 3 is substituted by a formyl(hydroxy)amino group. An antibiotic obtained from Streptomyces lavendulae, it specifically inhibits DXP reductoisomerase (EC 1.1.1.267), a key enzyme in the non-mevalonate pathway of isoprenoid biosynthesis. It has a role as an antimicrobial agent, an EC 1.1.1.267 (1-deoxy-D-xylulose-5-phosphate reductoisomerase) inhibitor and a bacterial metabolite. It is a member of phosphonic acids and a hydroxamic acid.
IUPAC name: 3-[formyl(hydroxy)amino]propylphosphonic acid
SMILES: O=CN(O)CCCP(=O)(O)O
SELFIES: [O][=C][N][Branch1][C][O][C][C][C][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)
Topological polar surface area: 98.1
XLogP: -2.2
The molecule is a fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a carbamate ester, a fatty acid derivative, a monocarboxylic acid and a monocarboxylic acid amide.
IUPAC name: (2E,10Z,12E)-20-(3-carbamoyloxybutanoylamino)-19-hydroxy-3,5,15-trimethyl-7-methylidene-17-oxoicosa-2,10,12-trienoic acid
SMILES: C=C(CC/C=C\C=C\CC(C)CC(=O)CC(O)CN=C(O)CC(C)OC(=N)O)CC(C)C/C(C)=C/C(=O)O
SELFIES: [C][=C][Branch2][Ring2][#Branch1][C][C][/C][=C][\C][=C][\C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Branch1][C][O][C][N][=C][Branch1][C][O][C][C][Branch1][C][C][O][C][=Branch1][C][=N][O][C][C][Branch1][C][C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C29H46N2O7/c1-20(13-22(3)14-23(4)16-28(35)36)11-9-7-6-8-10-12-21(2)15-25(32)18-26(33)19-31-27(34)17-24(5)38-29(30)37/h6-8,10,16,21-22,24,26,33H,1,9,11-15,17-19H2,2-5H3,(H2,30,37)(H,31,34)(H,35,36)/b7-6-,10-8+,23-16+
Topological polar surface area: 156.0
XLogP: 4.2
The molecule is a phenylalanine derivative that is L-phenylalanine in which the hydrogen at position 3 on the benzene ring is replaced by a fluoro group. It is a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of monofluorobenzenes.
IUPAC name: (2S)-2-amino-3-(3-fluorophenyl)propanoic acid
SMILES: N[C@@H](Cc1cccc(F)c1)C(=O)O
SELFIES: [N][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
Topological polar surface area: 63.3
XLogP: -1.9
The molecule is a 2-methoxy-6-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-nonaprenyl. It is a 2-methoxy-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.
IUPAC name: 2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]benzene-1,4-diol
SMILES: COc1cc(O)cc(C/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)CCC=C(C)C)c1O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][Branch2][Branch1][S][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][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C52H80O3/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53)39-51(55-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+
Topological polar surface area: 49.7
XLogP: 18.0
The molecule is a straight-chain alkane comprising of 26 carbon atoms. It has a role as a volatile oil component and a plant metabolite.
IUPAC name: hexacosane
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
Topological polar surface area: 0.0
XLogP: 13.7
The molecule is an (omega-1)-hydroxy fatty acid that is nonanoic acid in which the 8-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a nonanoic acid.
IUPAC name: (8R)-8-hydroxynonanoic acid
SMILES: C[C@@H](O)CCCCCCC(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H18O3/c1-8(10)6-4-2-3-5-7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m1/s1
Topological polar surface area: 57.5
XLogP: 0.3
The molecule is an octadecenoic acid with a trans-double bond at position C-13. It has a role as a human metabolite. It is a fatty acid 18:1 and an octadecenoic acid.
IUPAC name: (E)-octadec-13-enoic acid
SMILES: CCCC/C=C/CCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5+
Topological polar surface area: 37.3
XLogP: 7.2
The molecule is an L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by an (S)-allylsulfinyl group. It has a role as a plant metabolite, an antioxidant, a cardioprotective agent, a neuroprotective agent and an antimicrobial agent. It is a non-proteinogenic alpha-amino acid, a L-cysteine derivative, a L-alanine derivative, a sulfoxide and an olefinic compound. It is a tautomer of an alliin zwitterion.
IUPAC name: (2R)-2-amino-3-[(S)-prop-2-enylsulfinyl]propanoic acid
SMILES: C=CC[S@](=O)C[C@H](N)C(=O)O
SELFIES: [C][=C][C][S@][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1
Topological polar surface area: 99.6
XLogP: -3.5
The molecule is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxygenistein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2'-hydroxygenistein.
IUPAC name: 2-(5,7-dihydroxy-4-oxochromen-3-yl)-5-hydroxyphenolate
SMILES: O=c1c(-c2ccc([O-])cc2O)coc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][O][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring1][Branch2]
InChI: InChI=1S/C15H10O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-6,16-19H/p-1
Topological polar surface area: 110.0
XLogP: 3.0
The molecule is an alpha-amino-acid cation that is the conjugate acid of glutamine, arising from protonation of the amino group. It is a conjugate acid of a glutamine.
IUPAC name: (4-amino-1-carboxy-4-oxobutyl)azanium
SMILES: N=C(O)CCC([NH3+])C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1
Topological polar surface area: 108.0
XLogP: -3.1
The molecule is an N-acyl-L-tyrosine obtained by replaceing one of the amino hydrogens with a sulfo group. It derives from a sulfamic acid.
IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-(sulfoamino)propanoic acid
SMILES: O=C(O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)O
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO6S/c11-7-3-1-6(2-4-7)5-8(9(12)13)10-17(14,15)16/h1-4,8,10-11H,5H2,(H,12,13)(H,14,15,16)/t8-/m0/s1
Topological polar surface area: 132.0
XLogP: 0.1
The molecule is a tricyclic diterpenoid with formula C21H28O3, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a monomethoxybenzene and an alpha,beta-unsaturated monocarboxylic acid.
IUPAC name: 8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
SMILES: COc1c(C(C)C)ccc2c1CCC1C(C)=C(C(=O)O)CCC21C
SELFIES: [C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=Branch2][C][C][C][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][=C][Ring1][#Branch2][C]
InChI: InChI=1S/C21H28O3/c1-12(2)14-6-9-18-16(19(14)24-5)7-8-17-13(3)15(20(22)23)10-11-21(17,18)4/h6,9,12,17H,7-8,10-11H2,1-5H3,(H,22,23)
Topological polar surface area: 46.5
XLogP: 4.8
The molecule is an aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system. It has a role as a water-soluble vitamin, a mouse metabolite and a human metabolite. It is a conjugate acid of an anthranilate.
IUPAC name: 2-aminobenzoic acid
SMILES: Nc1ccccc1C(=O)O
SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
Topological polar surface area: 63.3
XLogP: 1.2
The molecule is a tocotrienol that is chroman-6-ol substituted by a methyl group at position 2 and a farnesyl group at position 2. It has a role as a plant metabolite.
IUPAC name: (2R)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)ccc2O1
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][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][Ring1][N]
InChI: InChI=1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3/b21-11+,22-13+/t26-/m1/s1
Topological polar surface area: 29.5
XLogP: 8.2
The molecule is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 4, 5 and 6 as well as a diphospho group at position 3. It derives from a myo-inositol. It is a conjugate acid of a 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate(13-).
IUPAC name: [(2S,3R,5S,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphono hydrogen phosphate
SMILES: O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)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][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1?,2-,3+,4-,5-,6?/m0/s1
Topological polar surface area: 447.0
XLogP: -11.4
The molecule is a rare, non-protein amino acid and end-product of pyrimidine metabolism, excreted in urine and found in some antibiotics of fungal origin. With the exception of a few bacteria, it is non-metabolisable, and therefore used in bioassays. It derives from a propionic acid and an isobutyric acid.
IUPAC name: 2-amino-2-methylpropanoic acid
SMILES: CC(C)(N)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
Topological polar surface area: 63.3
XLogP: -2.8
The molecule is a dicarboxylic acid monoamide that is the mono-(3,4-dichloroanilide) of malonic acid. It is a monocarboxylic acid, a dicarboxylic acid monoamide and a dichlorobenzene. It derives from a malonamic acid. It is a conjugate acid of a N-(3,4-dichlorophenyl)malonamate.
IUPAC name: 3-(3,4-dichloroanilino)-3-oxopropanoic acid
SMILES: O=C(O)CC(O)=Nc1ccc(Cl)c(Cl)c1
SELFIES: [O][=C][Branch1][C][O][C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
InChI: InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
Topological polar surface area: 66.4
XLogP: 2.8
The molecule is the pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of beta-amyrin. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a beta-amyrin.
IUPAC name: (3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,14-diol
SMILES: CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][C][C][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][Ring2][=C][C@@H1][Branch1][C][O][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring2][C][C@@H1][Ring2][Ring1][#Branch2][C][Ring2][Ring1][#C]
InChI: InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1
Topological polar surface area: 40.5
XLogP: 8.0
The molecule is a non-proteinogenic alpha-amino acid that is 1-aminocyclopropanecarboxylic acid carrying an additional methyl substituent at position 2 on the cyclopropane ring. It is a member of cyclopropanes and a non-proteinogenic alpha-amino acid.
IUPAC name: (1S,2S)-1-amino-2-methylcyclopropane-1-carboxylic acid
SMILES: C[C@H]1C[C@@]1(N)C(=O)O
SELFIES: [C][C@H1][C][C@@][Ring1][Ring1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO2/c1-3-2-5(3,6)4(7)8/h3H,2,6H2,1H3,(H,7,8)/t3-,5-/m0/s1
Topological polar surface area: 63.3
XLogP: -2.6
The molecule is a medium-chain fatty acid anion that is the conjugate base of dodecanoic acid (lauric acid); major species at pH 7.3. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a straight-chain saturated fatty acid anion, a medium-chain fatty acid anion, a fatty acid anion 12:0 and an omega-methyl fatty acid anion. It is a conjugate base of a dodecanoic acid.
IUPAC name: dodecanoate
SMILES: CCCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1
Topological polar surface area: 40.1
XLogP: 4.8
The molecule is a member of the class of triazoles that is 1,2,4-triazole which is substituted at position 1 by a 1-(p-chlorophenyl)-3-hydroxy-4,4-dimethylpent-1-en-2-yl group. It is a member of monochlorobenzenes, a secondary alcohol and a member of triazoles.
IUPAC name: (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
SMILES: CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1)n1cncn1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][/C][=Branch1][=N][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1]
InChI: InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+
Topological polar surface area: 50.9
XLogP: 3.6
The molecule is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.
IUPAC name: (Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,41-43,45-48,50-51,53-55H,3-16,19-40H2,1-2H3,(H,49,52)/b18-17-/t41-,42+,43+,45-,46-,47+,48+/m0/s1
Topological polar surface area: 149.0
XLogP: 15.2
The molecule is a tryptamine alkaloid that is N-methyltryptamine carrying an additional phosphoryloxy substituent at position 4. It has a role as a hallucinogen and a fungal metabolite. It is an organic phosphate, a tryptamine alkaloid and a secondary amino compound. It derives from a tryptamine. It is a conjugate acid of a baeocystin(1-).
IUPAC name: [3-[2-(methylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate
SMILES: CNCCc1c[nH]c2cccc(OP(=O)(O)O)c12
SELFIES: [C][N][C][C][C][=C][NH1][C][=C][C][=C][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][=C][Ring1][=C][Ring1][O]
InChI: InChI=1S/C11H15N2O4P/c1-12-6-5-8-7-13-9-3-2-4-10(11(8)9)17-18(14,15)16/h2-4,7,12-13H,5-6H2,1H3,(H2,14,15,16)
Topological polar surface area: 94.6
XLogP: -2.1
The molecule is a butan-4-olide having a 2-(tosyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a tosylate ester.
IUPAC name: 2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-methylbenzenesulfonate
SMILES: Cc1ccc(S(=O)(=O)OCCC2CC(C)(C)OC2=O)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C15H20O5S/c1-11-4-6-13(7-5-11)21(17,18)19-9-8-12-10-15(2,3)20-14(12)16/h4-7,12H,8-10H2,1-3H3
Topological polar surface area: 78.0
XLogP: 2.5
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 8, a methoxy group at position 3 and a methyl group at position 6. It has been isolated from Microdiplodia species. It has a role as a metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
IUPAC name: 1,8-dihydroxy-3-methoxy-6-methylxanthen-9-one
SMILES: COc1cc(O)c2c(=O)c3c(O)cc(C)cc3oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][C][Ring1][=N][=C][Ring2][Ring1][C]
InChI: InChI=1S/C15H12O5/c1-7-3-9(16)13-11(4-7)20-12-6-8(19-2)5-10(17)14(12)15(13)18/h3-6,16-17H,1-2H3
Topological polar surface area: 76.0
XLogP: 3.1