introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydoxy monocarboxylic acid that is citric acid in which the two carboxy groups attached to methylene groups have each been converted to the carboxamide arising by formal condensation with the primary amino group of N-hydroxypropane-1,3-diamine and in which the nitrogen of one of the hydroxylamino groups has been acetylated while the other has been acylated with a (2E)-dec-2-enoyl group. Rhizobactin 1021 is a siderophore obtained fromj the nitrogen-fixing alfalfa symbiont Rhizobium meliloti 1021. It has a role as a siderophore. It is a hydroxamic acid, a tertiary alcohol and a hydroxy monocarboxylic acid. It derives from a citric acid.
IUPAC name: 2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-4-[3-[[(E)-dec-2-enoyl]-hydroxyamino]propylamino]-2-hydroxy-4-oxobutanoic acid
SMILES: CCCCCCC/C=C/C(=O)N(O)CCCN=C(O)CC(O)(CC(O)=NCCCN(O)C(C)=O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][N][=C][Branch1][C][O][C][C][Branch1][C][O][Branch2][Ring1][Ring1][C][C][Branch1][C][O][=N][C][C][C][N][Branch1][C][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C24H42N4O9/c1-3-4-5-6-7-8-9-12-22(32)28(37)16-11-14-26-21(31)18-24(35,23(33)34)17-20(30)25-13-10-15-27(36)19(2)29/h9,12,35-37H,3-8,10-11,13-18H2,1-2H3,(H,25,30)(H,26,31)(H,33,34)/b12-9+
Topological polar surface area: 197.0
XLogP: 0.2
The molecule is a tripeptoid arising from cleavage of both rings of a penicillin derivative. It is a conjugate acid of a N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate.
IUPAC name: (2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
SMILES: CC(C)[C@@H](N=C(O)[C@H](CS)N=C(O)CCC[C@H](N)C(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][N][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][S][N][=C][Branch1][C][O][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1
Topological polar surface area: 160.0
XLogP: -2.8
The molecule is an N-acyl-L-alpha-amino acid resulting from the formal condensation of the carboxy group of 4-(indol-3-yl)butanoic acid with the amino group of L-cysteine. It is a N-acyl-L-alpha-amino acid, a secondary carboxamide, a thiol and a member of indoles. It is a conjugate acid of a N-[4-(indol-3-yl)butanoyl]-L-cysteinate.
IUPAC name: (2R)-2-[4-(1H-indol-3-yl)butanoylamino]-3-sulfanylpropanoic acid
SMILES: O=C(O)[C@H](CS)N=C(O)CCCc1c[nH]c2ccccc12
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][S][N][=C][Branch1][C][O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C15H18N2O3S/c18-14(17-13(9-21)15(19)20)7-3-4-10-8-16-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,16,21H,3-4,7,9H2,(H,17,18)(H,19,20)/t13-/m0/s1
Topological polar surface area: 83.2
XLogP: 2.0
The molecule is a tetrahydrofolic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 5,6,7,8-tetrahydrofolate(2-).
IUPAC name: (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILES: N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][O]
InChI: InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1
Topological polar surface area: 207.0
XLogP: -0.6
The molecule is a leukotriene that is (5S,7E,9E,12R,14Z)-5,12-dihydroxyicosa-7,9,14-trienoic acid to which a glutathionyl group is attached at position 6 via a sulfide linkage. It is a glutathione derivative, a leukotriene, an organic sulfide, a tricarboxylic acid and a secondary alcohol. It derives from a leukotriene C4. It is a conjugate acid of an 11,12-dihydro-(12R)-hydroxyleukotriene C4(2-).
IUPAC name: (5S,6R,7E,9E,12R,14Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5,12-dihydroxyicosa-7,9,14-trienoic acid
SMILES: CCCCC/C=C\C[C@@H](O)C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][C][O][C][/C][=C][/C][=C][/C@@H1][Branch2][Ring1][P][S][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][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C30H49N3O10S/c1-2-3-4-5-6-8-12-21(34)13-9-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h6-10,15,21-25,34-35H,2-5,11-14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b8-6-,9-7+,15-10+/t21-,22+,23+,24+,25-/m1/s1
Topological polar surface area: 262.0
XLogP: -0.3
The molecule is a phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to a single hydrogen and two hydroxy groups and via a double bond to an oxygen. The parent of the class of phosphonic acids. It has a role as a fungicide. It is a member of phosphonic acids and a phosphorus oxoacid. It is a conjugate acid of a phosphonate(1-). It is a tautomer of a phosphorous acid.
IUPAC name: dihydroxy(oxo)phosphanium
SMILES: O=[P+]([O-])O.[H+]
SELFIES: [O][=P+1][Branch1][C][O-1][O].[H+1]
InChI: InChI=1S/HO3P/c1-4(2)3/h(H-,1,2,3)/p+1
Topological polar surface area: 57.5
XLogP: -0.7
The molecule is the benzoate anion formed by proton loss from the carboxy group of 4-isothiocyanatobenzoic acid It is a conjugate base of a 4-isothiocyanatobenzoic acid.
IUPAC name: 4-isothiocyanatobenzoate
SMILES: O=C([O-])c1ccc(N=C=S)cc1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][Ring2][N][=C][=S][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)/p-1
Topological polar surface area: 84.6
XLogP: 4.2
The molecule is a 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide that has (R)-configuration. It has a role as a fungicide. It is an enantiomer of a (S)-fluoxapiprolin.
IUPAC name: [2-[(5R)-3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate
SMILES: CS(=O)(=O)Oc1cccc(Cl)c1[C@H]1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@H1][C][C][Branch2][Ring2][S][C][=C][S][C][Branch2][Ring2][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][Branch2][C][Branch1][C][F][F][C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][=Branch2][=N][O][Ring2][Ring1][=C]
InChI: InChI=1S/C25H24ClF4N5O5S2/c1-42(37,38)40-19-4-2-3-14(26)22(19)20-10-15(33-39-20)17-12-41-25(31-17)13-5-7-34(8-6-13)21(36)11-35-18(24(29)30)9-16(32-35)23(27)28/h2-4,9,12-13,20,23-24H,5-8,10-11H2,1H3/t20-/m1/s1
Topological polar surface area: 153.0
XLogP: 4.4
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,8R)-8-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#3 and a (2E,8R)-8-hydroxynon-2-enoic acid.
IUPAC name: (E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxynon-2-enoic acid
SMILES: C[C@H](CCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O
SELFIES: [C][C@H1][Branch1][N][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C24H31NO7/c1-15(9-5-3-4-6-12-22(27)28)30-24-20(26)13-21(16(2)31-24)32-23(29)18-14-25-19-11-8-7-10-17(18)19/h6-8,10-12,14-16,20-21,24-26H,3-5,9,13H2,1-2H3,(H,27,28)/b12-6+/t15-,16+,20-,21-,24-/m1/s1
Topological polar surface area: 118.0
XLogP: 3.8
The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of 9-aminoacridine and hydrogen chloride. It has a role as an antiinfective agent, an antiseptic drug and a mutagen. It contains a 9-aminoacridine(1+).
IUPAC name: acridin-9-amine;hydrochloride
SMILES: Cl.N=c1c2ccccc2[nH]c2ccccc12
SELFIES: [Cl].[N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1]
InChI: InChI=1S/C13H10N2.ClH/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;/h1-8H,(H2,14,15);1H
Topological polar surface area: 38.9
The molecule is the conjugate base of 3-hydroxy-4-methylanthranilic acid. It is a hydroxybenzoate and an aminobenzoate. It derives from an anthranilate. It is a conjugate base of a 3-hydroxy-4-methylanthranilic acid.
IUPAC name: 2-amino-3-carboxy-6-methylphenolate
SMILES: Cc1ccc(C(=O)O)c(N)c1[O-]
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][N][=C][Ring1][#Branch2][O-1]
InChI: InChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/p-1
Topological polar surface area: 86.4
XLogP: 2.0
The molecule is a (4Z)-7-{5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl}hept-4-enoic acid in which the stereocentres at positions 1, 2 and 5 have S-, S- and R-configuration respectively. It is a conjugate acid of a (1S,2S,5R)-AH23848(1-). It is an enantiomer of a (1R,2R,5S)-AH23848.
IUPAC name: (Z)-7-[(1S,2S,5R)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
SMILES: O=C(O)CC/C=C\CC[C@H]1[C@H](N2CCOCC2)C(=O)C[C@H]1OCc1ccc(-c2ccccc2)cc1
SELFIES: [O][=C][Branch1][C][O][C][C][/C][=C][\C][C][C@H1][C@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C@H1][Ring1][N][O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N]
InChI: InChI=1S/C29H35NO5/c31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30/h1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33)/b2-1-/t25-,27-,29+/m1/s1
Topological polar surface area: 76.1
XLogP: 1.6
The molecule is dication of berbamunine arsing from protonation of both tertiary amino groups; major species at pH 7.3. It is a conjugate acid of a berbamunine.
IUPAC name: (1S)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES: COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(O)c(OC)cc5CC[NH+]4C)cc3)c1)[NH+](C)CC2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@H1][Branch2][Branch1][Branch1][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][Branch1][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C@H1][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C][C][NH1+1][Ring1][=N][C][C][=C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N][NH1+1][Branch1][C][C][C][C][Ring2][Ring2][Branch2]
InChI: InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1
Topological polar surface area: 97.3
XLogP: 6.0
The molecule is a UDP-amino sugar having 3-O-phosphono-N-acetyl-alpha-D-glucosamine as the amino sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-alpha-D-glucosamine 3-phosphate(4-).
IUPAC name: [(2R,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phosphonooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
Topological polar surface area: 347.0
XLogP: -7.7
The molecule is a dipeptide formed from L-lysine and L-phenylalanine residues. It has a role as a metabolite. It derives from a L-lysine and a L-phenylalanine.
IUPAC name: (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoic acid
SMILES: NCCCC[C@H](N)C(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [N][C][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][O]
InChI: InChI=1S/C15H23N3O3/c16-9-5-4-8-12(17)14(19)18-13(15(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,16-17H2,(H,18,19)(H,20,21)/t12-,13-/m0/s1
Topological polar surface area: 118.0
XLogP: -2.7
The molecule is a thienopyridine that is 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylacetic acid substituted by a 2-chlorophenyl group at position 2. It is a metabolite of the drug clopidogrel. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of monochlorobenzenes, a thienopyridine, a monocarboxylic acid and a tertiary amino compound.
IUPAC name: 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid
SMILES: O=C(O)C(c1ccccc1Cl)N1CCc2sccc2C1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2]
InChI: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
Topological polar surface area: 68.8
XLogP: 1.1
The molecule is a benzoate ester that is ethyl benzoate substituted by a dimethylamino group at position 4. It is a benzoate ester, a tertiary amino compound and an ethyl ester.
IUPAC name: ethyl 4-(dimethylamino)benzoate
SMILES: CCOC(=O)c1ccc(N(C)C)cc1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3
Topological polar surface area: 29.5
XLogP: 2.9
The molecule is a very long-chain omega-6 fatty acid that is dotriacontapentaenoic acid having five double bonds located at positions 14, 17, 20, 23 and 26 (the 14Z,17Z,20Z,23Z,26Z-isomer). It is a dotriacontapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoate.
IUPAC name: (14Z,17Z,20Z,23Z,26Z)-dotriaconta-14,17,20,23,26-pentaenoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)O
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][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C32H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-31H2,1H3,(H,33,34)/b7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 37.3
XLogP: 11.4
The molecule is a thiazolidinemonocarboxylic acid that is L-thioproline with a sulfomethyl group at position 2. It has a role as a metabolite. It is a thiazolidinemonocarboxylic acid, an organosulfonic acid and a thioproline. It derives from a L-thioproline.
IUPAC name: (4R)-2-(sulfomethyl)-1,3-thiazolidine-4-carboxylic acid
SMILES: O=C(O)[C@@H]1CSC(CS(=O)(=O)O)N1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][S][C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][N][Ring1][#Branch2]
InChI: InChI=1S/C5H9NO5S2/c7-5(8)3-1-12-4(6-3)2-13(9,10)11/h3-4,6H,1-2H2,(H,7,8)(H,9,10,11)/t3-,4?/m0/s1
Topological polar surface area: 137.0
XLogP: -3.4
The molecule is a magnesium salt resulting from the formal reaction of magnesium hydroxide with 2 mol eq. of esomeprazole. An inhibitor of gastric acid secretion, it is used for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It contains an esomeprazole(1-).
IUPAC name: magnesium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-ide
SMILES: COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[n-]c2c1.COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[n-]c2c1.[Mg+2]
SELFIES: [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][S@@][=Branch1][C][=O][C][C][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][N-1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1].[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][S@@][=Branch1][C][=O][C][C][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][N-1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1].[Mg+2]
InChI: InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2/t2*24-;/m00./s1
Topological polar surface area: 163.0
The molecule is a short-chain fatty acid that is valeric acid in which one of the methylene hydrogens at position 3 has been replaced by a hydroxy group. It is a short-chain fatty acid, a 3-hydroxy fatty acid and a ketone body. It derives from a valeric acid.
IUPAC name: 3-hydroxypentanoic acid
SMILES: CCC(O)CC(=O)O
SELFIES: [C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
Topological polar surface area: 57.5
XLogP: 0.0
The molecule is a thujene that is a bicyclic monoterpene isolated from the essential oils of various plant species. It has a role as a plant metabolite.
IUPAC name: 4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane
SMILES: C=C1CCC2(C(C)C)CC12
SELFIES: [C][=C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3
Topological polar surface area: 0.0
XLogP: 3.1
The molecule is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)(1-).
IUPAC name: [(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
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][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(58)55-40(44(59)41(57)36-34-32-30-28-26-16-14-12-10-8-6-4-2)39-69-73(67,68)72-53-50(65)48(63)47(62)49(64)52(53)71-54-51(66)46(61)45(60)42(38-56)70-54/h40-42,44-54,56-57,59-66H,3-39H2,1-2H3,(H,55,58)(H,67,68)/t40-,41?,42+,44-,45+,46-,47+,48+,49-,50+,51-,52+,53+,54-/m0/s1
Topological polar surface area: 306.0
XLogP: 11.2
The molecule is a biflavonoid isolated from the rhizome of Sarcophyte piriei and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a biflavonoid, a monosaccharide derivative, a beta-D-glucoside and a hydroxyflavonoid. It derives from an eriodictyol.
IUPAC name: (1R,5R,13R)-5,13-bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one
SMILES: O=C1C[C@H](c2ccc(O)c(O)c2)Oc2c1c(O)cc1c2[C@@H]2C[C@@](c3ccc(O)c(O)c3)(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c32)O1
SELFIES: [O][=C][C][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][Ring1][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@@H1][C][C@@][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Branch2][Ring2][Branch2][O][C][=C][C][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][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#C][O][Ring2][Ring2][C]
InChI: InChI=1S/C36H32O16/c37-12-27-31(45)32(46)33(47)35(50-27)48-15-7-21(42)28-16-11-36(51-25(28)8-15,14-2-4-18(39)20(41)6-14)52-26-10-23(44)30-22(43)9-24(49-34(30)29(16)26)13-1-3-17(38)19(40)5-13/h1-8,10,16,24,27,31-33,35,37-42,44-47H,9,11-12H2/t16-,24-,27-,31-,32+,33-,35-,36-/m1/s1
Topological polar surface area: 266.0
XLogP: 2.2
The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as stearoyl. It has a role as a human metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 18:0. It derives from an octadecanoic acid. It is a tautomer of a 1-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN
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][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1
Topological polar surface area: 128.0
XLogP: 3.4