introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic sodium salt having 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate as the counterion. It has a role as an iron chelator. It contains a 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate.
IUPAC name: disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate
SMILES: O=S(=O)([O-])c1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O)[O-])cc4)ccnc23)cc1.[Na+].[Na+]
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][N][=C][Ring1][S][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=C].[Na+1].[Na+1]
InChI: InChI=1S/C24H16N2O6S2.2Na/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32;;/h1-14H,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2
Topological polar surface area: 157.0
The molecule is a 7alpha-hydroxy steroid, a 26-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
IUPAC name: (5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][Ring1][C][O][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][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][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-19,21-25,28,30H,5-16H2,1-4H3/t17?,18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1
Topological polar surface area: 57.5
XLogP: 6.2
The molecule is an O-acyl-L-carnitine in which the acyl group is specified as glutaroyl. It has a role as a human metabolite. It derives from a glutaric acid.
IUPAC name: (3R)-3-(4-carboxybutanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H21NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h9H,4-8H2,1-3H3,(H-,14,15,16,17)/t9-/m1/s1
Topological polar surface area: 104.0
XLogP: 0.2
The molecule is an alkyl sulfate, a guaiacyl lignin, a methoxycinnamic acid, a monomethoxybenzene, a member of phenols and a secondary alcohol. It has a role as a plant metabolite. It derives from a ferulic acid and a guaiacylglycerol.
IUPAC name: (E)-3-[4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-sulfooxypropan-2-yl]oxy-3-methoxyphenyl]prop-2-enoic acid
SMILES: COc1cc(C(O)C(COS(=O)(=O)O)Oc2ccc(/C=C/C(=O)O)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][=Branch1][C][Branch1][C][O][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C][=C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][O][O][C][=C][C][=C][Ring2][Ring1][=N][O]
InChI: InChI=1S/C20H22O11S/c1-28-16-10-13(5-6-14(16)21)20(24)18(11-30-32(25,26)27)31-15-7-3-12(4-8-19(22)23)9-17(15)29-2/h3-10,18,20-21,24H,11H2,1-2H3,(H,22,23)(H,25,26,27)/b8-4+
Topological polar surface area: 177.0
XLogP: 1.3
The molecule is a sesqiterpenoid that is octahydro-1H-indene which is substituted by a 2-hydroxy-2-methylpropyl group at position 1, methyl groups at positions 3a and 7, and hydroxy groups at positions 4 and 7 (the 1R,3aR,4R,7S,7aR stereoisomer). It has been isolated from various Homalomena species. It has a role as a plant metabolite. It is a sesquiterpenoid, a carbobicyclic compound, a secondary alcohol, a tertiary alcohol and a triol. It derives from an oppsit-4(15)-ene-1beta,11-diol.
IUPAC name: (3R,3aR,4S,7R,7aR)-3-(2-hydroxy-2-methylpropyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-4,7-diol
SMILES: CC(C)(O)C[C@H]1CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@H]12
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=N][Ring1][#Branch2]
InChI: InChI=1S/C15H28O3/c1-13(2,17)9-10-5-7-14(3)11(16)6-8-15(4,18)12(10)14/h10-12,16-18H,5-9H2,1-4H3/t10-,11-,12-,14+,15+/m1/s1
Topological polar surface area: 60.7
XLogP: 1.8
The molecule is a synthetic pentapeptide comprising N-acetyl-L-valine (Ac-Val), N-cyclohexylglycine (Chg), L-arginine (Arg), (2S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (Tic)and L-phenylalaninamide (Phe-NH2) residues coupled in sequence.
IUPAC name: (3S)-2-[(2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES: CC(O)=N[C@H](C(=O)N(CC(O)=N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=N)O)C1CCCCC1)C(C)C
SELFIES: [C][C][Branch1][C][O][=N][C@H1][Branch2][=Branch1][O][C][=Branch1][C][=O][N][Branch2][Branch1][O][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][O][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C]
InChI: InChI=1S/C40H57N9O6/c1-25(2)35(45-26(3)50)39(55)48(30-17-8-5-9-18-30)24-34(51)46-31(19-12-20-44-40(42)43)38(54)49-23-29-16-11-10-15-28(29)22-33(49)37(53)47-32(36(41)52)21-27-13-6-4-7-14-27/h4,6-7,10-11,13-16,25,30-33,35H,5,8-9,12,17-24H2,1-3H3,(H2,41,52)(H,45,50)(H,46,51)(H,47,53)(H4,42,43,44)/t31-,32-,33-,35-/m0/s1
Topological polar surface area: 235.0
XLogP: 2.2
The molecule is a triterpene glycoside that is lanost-8-ene substituted by a methylidene group at position 24 and a beta-D-glucopyranosyloxy group at position 3. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as an EC 3.4.21.1 (chymotrypsin) inhibitor and a plant metabolite. It is a beta-D-glucoside, a tetracyclic triterpenoid and a triterpenoid saponin.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1CC3)C(C)C
SELFIES: [C][=C][Branch2][=Branch1][Branch2][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C][=C][Branch1][=Branch2][C][C][C@][Ring1][#Branch2][Ring1][#Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][=N][C][Branch1][C][C][C]
InChI: InChI=1S/C37H62O6/c1-21(2)22(3)10-11-23(4)24-14-18-37(9)26-12-13-28-34(5,6)29(16-17-35(28,7)25(26)15-19-36(24,37)8)43-33-32(41)31(40)30(39)27(20-38)42-33/h21,23-24,27-33,38-41H,3,10-20H2,1-2,4-9H3/t23-,24-,27-,28+,29+,30-,31+,32-,33+,35-,36-,37+/m1/s1
Topological polar surface area: 99.4
XLogP: 7.9
The molecule is a naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid substituted by hydroxy groups at positions 4 and 5. It has a role as an indicator. It is a naphthalenesulfonic acid and a member of naphthalenediols.
IUPAC name: 4,5-dihydroxynaphthalene-2,7-disulfonic acid
SMILES: O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring1][O][=C][Ring1][S]
InChI: InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)
Topological polar surface area: 166.0
XLogP: 0.5
The molecule is a hydroxy fatty acid that is caproic (hexanoic) acid substituted by a hydroxy group at position 2. It has a role as an animal metabolite. It derives from a hexanoic acid. It is a conjugate acid of a 2-hydroxyhexanoate.
IUPAC name: 2-hydroxyhexanoic acid
SMILES: CCCCC(O)C(=O)O
SELFIES: [C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
Topological polar surface area: 57.5
XLogP: 1.0
The molecule is a sphingomyelin 40:1 obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tricosanoic acid.
IUPAC name: [(E,2S,3R)-3-hydroxy-14-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCC(C)CC
SELFIES: [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][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C45H91N2O6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-45(49)46-43(41-53-54(50,51)52-40-39-47(4,5)6)44(48)37-34-31-28-26-25-27-30-33-36-42(3)8-2/h34,37,42-44,48H,7-33,35-36,38-41H2,1-6H3,(H-,46,49,50,51)/b37-34+/t42?,43-,44+/m0/s1
Topological polar surface area: 108.0
XLogP: 15.2
The molecule is an L-phenylalanine derivative in which the phenyl group of L-phenylalanine is replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has a role as a human metabolite and a mouse metabolite. It is a L-phenylalanine derivative and a member of 1,2-benzoquinones. It is a tautomer of a L-dopaquinone zwitterion.
IUPAC name: (2S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
SMILES: N[C@@H](CC1=CC(=O)C(=O)C=C1)C(=O)O
SELFIES: [N][C@@H1][Branch1][S][C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1
Topological polar surface area: 97.5
XLogP: -3.4
The molecule is the anion formed by loss of a proton from the carboxy group of (R)-3-hydroxyisobutyric acid; major microspecies at pH 7.3. It is a conjugate base of a (2R)-3-HYDROXY-2-METHYLPROPANOIC ACID. It is an enantiomer of a (S)-3-hydroxyisobutyrate.
IUPAC name: (2R)-3-hydroxy-2-methylpropanoate
SMILES: C[C@H](CO)C(=O)[O-]
SELFIES: [C][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1
Topological polar surface area: 60.4
XLogP: 0.3
The molecule is a docosanoid that consists of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 7. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an enone, a docosanoid and an oxo fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of an (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoate.
IUPAC name: (8E,10Z,13Z,16Z,19Z)-7-oxodocosa-8,10,13,16,19-pentaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCCC(=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][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-13,15,18H,2,5,8,11,14,16-17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,18-15+
Topological polar surface area: 54.4
XLogP: 5.3
The molecule is a pyrrolopyrimidine that is 7-deazaguanine substituted at position 7 by a cyano group. It has a role as an Escherichia coli metabolite. It is a pyrrolopyrimidine and a nitrile. It derives from a 7-carboxy-7-deazaguanine.
IUPAC name: 2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILES: N#Cc1c[nH]c2[nH]c(=N)nc(O)c12
SELFIES: [N][#C][C][=C][NH1][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][Ring1][O][=Ring1][Branch2]
InChI: InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)
Topological polar surface area: 107.0
XLogP: -1.0
The molecule is an aryl beta-D-glucoside that is phloretin attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It is isolated from the leaves of the Chinese sweet tea Lithocarpus polystachyus and exhibits significant anti-hyperglycemic, anti-oxidative and anti-inflammatory properties. It has a role as an anti-inflammatory agent, a sweetening agent, an antioxidant and a plant metabolite. It is an aryl beta-D-glucoside, a member of dihydrochalcones and a monosaccharide derivative. It derives from a phloretin.
IUPAC name: 1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
SMILES: O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
SELFIES: [O][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][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][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
Topological polar surface area: 177.0
XLogP: 1.2
The molecule is the mono-anion resulting from the removal of a proton from one of the carboxyic acid groups of ertapenem. It is a conjugate base of an ertapenem.
IUPAC name: (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C([O-])=Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][S][S][C@@H1][C][N][C@H1][Branch2][Ring1][Branch1][C][Branch1][C][O-1][=N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][Ring1][P][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][=C][Ring2][Ring1][O]
InChI: InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/p-1/t9-,10-,13+,14+,15-,16-/m1/s1
Topological polar surface area: 192.0
XLogP: -0.2
The molecule is 2,2(1)-Dihydrobenzo[b]porphyrin-13,17-dipropanoic acid substituted by carboxy groups at positions 2(1) and 2(2), an ethenyl group at position 8, and methyl groups at positions 2, 7, 12 and 18 (the 2S,2(1)R-enantiomer). It is a tetracarboxylic acid and a beta-substituted porphyrin. It is an enantiomer of a (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid.
IUPAC name: (19S,20R)-10,14-bis(2-carboxyethyl)-5-ethenyl-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylic acid
SMILES: C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)[C@]1(C)C3=CC=C(C(=O)O)[C@@H]1C(=O)O
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][=N][C][=Branch2][Branch1][Ring1][=C][C][NH1][C][Branch2][Ring1][=N][C][=C][N][=C][Branch1][=Branch2][C][=C][Ring2][Ring1][C][NH1][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][=Branch2][C][C@][Branch1][C][C][C][Ring2][Ring1][P][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][#Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C38H36N4O8/c1-6-20-17(2)26-14-31-24-10-7-23(36(47)48)35(37(49)50)38(24,5)32(42-31)16-27-19(4)22(9-12-34(45)46)30(41-27)15-29-21(8-11-33(43)44)18(3)25(40-29)13-28(20)39-26/h6-7,10,13-16,35,39,41H,1,8-9,11-12H2,2-5H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/t35-,38+/m1/s1
Topological polar surface area: 207.0
XLogP: 3.9
The molecule is a tricarboxylic acid that is pent-3-ene-1,2,5-tricarboxylic acid carrying an oxo substituent at position 5 (the 2R,3E-stereoisomer). It is a conjugate acid of a (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylate.
IUPAC name: (E,2R)-5-oxopent-3-ene-1,2,5-tricarboxylic acid
SMILES: O=C(O)C[C@H](/C=C/C(=O)C(=O)O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C@H1][Branch1][N][/C][=C][/C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1+/t4-/m0/s1
Topological polar surface area: 129.0
XLogP: -0.9
The molecule is a 1-acyl-2-octadecanoyl-sn-glycerol-3-phosphate in which the 1-acyl group is also octadecanoyl. It is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate and a phosphatidic acid. It is a conjugate acid of a 1,2-dioctadecanoyl-sn-glycerol-3-phosphate(2-).
IUPAC name: [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/t37-/m1/s1
Topological polar surface area: 119.0
XLogP: 15.1
The molecule is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an acetate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol.
IUPAC name: [(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-5-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate
SMILES: C=C/C(C)=C\C[C@]1(C)[C@H](C)CC[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
SELFIES: [C][=C][/C][Branch1][C][C][=C][\C][C@][Branch1][C][C][C@H1][Branch1][C][C][C][C][C@@][C][=Branch1][N][=C][C@H1][Branch1][C][O][C][C@@H1][Ring1][=N][Ring1][#Branch1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C@H1][Ring1][=C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C24H34O6/c1-7-14(2)8-10-23(6)15(3)9-11-24-19(12-18(27)13-20(23)24)21(28-16(4)25)30-22(24)29-17(5)26/h7-8,12,15,18,20-22,27H,1,9-11,13H2,2-6H3/b14-8-/t15-,18+,20+,21+,22-,23-,24-/m1/s1
Topological polar surface area: 82.1
XLogP: 4.2
The molecule is a long-chain unsaturated fatty acid anion that is the conjugate base of (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid arising from deprotonation of the carboxylic acid function. It is a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid.
IUPAC name: (Z,11Z)-11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoate
SMILES: CCCCC[C@@H]1O/C1=C\C=C/CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@@H1][O][/C][Ring1][Ring1][=C][\C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b11-8-,17-14-/t16-/m0/s1
Topological polar surface area: 52.7
XLogP: 6.2
The molecule is a flavan-3,3',4,4',5,5',7-heptol that has (2R,3S,4S) configuration. It has a role as a metabolite. It is a flavan-3,3',4,4',5,5',7-heptol, a leucoanthocyanidin and a (2R,3S,4S)-leucoanthocyanidin. It derives from a (+)-gallocatechin.
IUPAC name: (2R,3S,4S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
SMILES: Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H]2O
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@@H1][Branch1][C][O][C@H1][Ring1][P][O]
InChI: InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14-,15+/m0/s1
Topological polar surface area: 151.0
XLogP: 0.0
The molecule is a purine nucleoside in which adenine is attached to xylofuranose via a beta-N(9)-glycosidic bond. It derives from an adenine.
IUPAC name: (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[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][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7-,10-/m1/s1
Topological polar surface area: 140.0
XLogP: -1.1
The molecule is a monocarboxylic acid anion that is the conjugate base of bumadizone, obtained by deprotonation of the carboxy group. It is a conjugate base of a bumadizone.
IUPAC name: 2-[anilino(phenyl)carbamoyl]hexanoate
SMILES: CCCCC(C(=O)[O-])C(=O)N(Nc1ccccc1)c1ccccc1
SELFIES: [C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)/p-1
Topological polar surface area: 72.5
XLogP: 5.5
The molecule is a steroid acid anion that is the conjugate base of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid.
IUPAC name: (2S)-2-[(8S,9R,10S,13S,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoate
SMILES: C[C@H](C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C
SELFIES: [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][O][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C22H30O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h8-9,12-13,16-18,26H,4-7,10-11H2,1-3H3,(H,24,25)/p-1/t13-,16+,17-,18-,20+,21-,22+/m0/s1
Topological polar surface area: 77.4
XLogP: 4.1
The molecule is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a N-acyl-L-alanine, a lipid hydroperoxide and a N-(fatty acyl)-L-alpha-amino acid. It derives from a 12(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alaninate.
IUPAC name: (2S)-2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]propanoic acid
SMILES: CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(O)=N[C@@H](C)C(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch2][Ring1][=Branch2][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C23H37NO5/c1-3-4-5-6-11-14-17-21(29-28)18-15-12-9-7-8-10-13-16-19-22(25)24-20(2)23(26)27/h8-12,14-15,18,20-21,28H,3-7,13,16-17,19H2,1-2H3,(H,24,25)(H,26,27)/b10-8-,12-9-,14-11-,18-15+/t20-,21-/m0/s1
Topological polar surface area: 95.9
XLogP: 5.0