introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#16 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R)-3,10-dihydroxydecanoic acid and an oscr#16. It is a conjugate acid of a bhos#16(1-).
IUPAC name: (3R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydecanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Ring1][O][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C16H30O7/c1-11-13(18)10-14(19)16(23-11)22-8-6-4-2-3-5-7-12(17)9-15(20)21/h11-14,16-19H,2-10H2,1H3,(H,20,21)/t11-,12+,13+,14+,16+/m0/s1
Topological polar surface area: 116.0
XLogP: 0.8
The molecule is a Mo-molybdopterin cofactor that is MoO2-molybdopterin cofactor in which one of the oxygen atoms attached to molybdenum is replaced by a sulfur atom. It derives from a MoO2-molybdopterin cofactor. It is a conjugate acid of a Mo(=O)(=S)-molybdopterin cofactor(2-).
IUPAC name: (5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;oxo(sulfanylidene)molybdenum(2+)
SMILES: N=c1nc([O-])c2c([nH]1)N[C@@H]1O[C@H](COP(=O)([O-])O)C(S)=C(S)[C@@H]1N2.[Mo+2].[O].[S]
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][Branch1][C][S][=C][Branch1][C][S][C@@H1][Ring1][=C][N][Ring2][Ring1][Ring1].[Mo+2].[OH0].[SH0]
InChI: InChI=1S/C10H14N5O6PS2.Mo.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-2/t2-,3+,9-;;;/m1.../s1
Topological polar surface area: 219.0
The molecule is a prostanoid that is 2,3-dinor-6-oxo-prostaglandin F1alpha in which a hydrogen at position 19 is replaced by a hydroxy group. It has a role as a metabolite. It is a prostanoid, a 4-oxo monocarboxylic acid and a secondary alcohol. It derives from a 2,3-dinor-6-oxoprostaglandin F1alpha.
IUPAC name: 5-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]-4-oxopentanoic acid
SMILES: CC(O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCC(=O)O)[C@@H](O)C[C@H]1O
SELFIES: [C][C][Branch1][C][O][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][=N][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C@H1][Ring1][=C][O]
InChI: InChI=1S/C18H30O7/c1-11(19)3-2-4-12(20)5-7-14-15(17(23)10-16(14)22)9-13(21)6-8-18(24)25/h5,7,11-12,14-17,19-20,22-23H,2-4,6,8-10H2,1H3,(H,24,25)/b7-5+/t11?,12-,14+,15+,16+,17-/m0/s1
Topological polar surface area: 135.0
XLogP: -0.8
The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 2-heptanol.
IUPAC name: 2-heptan-2-yloxycarbonylbenzoic acid
SMILES: CCCCCC(C)OC(=O)c1ccccc1C(=O)O
SELFIES: [C][C][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H20O4/c1-3-4-5-8-11(2)19-15(18)13-10-7-6-9-12(13)14(16)17/h6-7,9-11H,3-5,8H2,1-2H3,(H,16,17)
Topological polar surface area: 63.6
XLogP: 3.7
The molecule is a steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 17. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 17-epiestriol. It is a conjugate acid of a 17-epiestriol 17-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17S)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21-,23+,24+/m1/s1
Topological polar surface area: 157.0
XLogP: 1.1
The molecule is an organotellurium compound in which the tellurium atom is covalently bonded to two methyl groups. A xenobiotic metabolite produced by certain strains of bacteria exposed to tellurium containing compounds. It has a role as a bacterial xenobiotic metabolite.
IUPAC name: methyltellanylmethane
SMILES: C[Te]C
SELFIES: [C][Te][C]
InChI: InChI=1S/C2H6Te/c1-3-2/h1-2H3
Topological polar surface area: 0.0
The molecule is a kaurane diterpenoid that is (5beta,8alpha,13alpha)-18,20-epoxykauran-18-one substituted by a hydroxy group at position 16. Isolated from the roots of Tripterygium wilfordii, it exhibits anti-HIV activity. It has a role as a plant metabolite and an anti-HIV agent. It is a diterpene lactone, a kaurane diterpenoid, a tertiary alcohol and an organic heteropentacyclic compound.
IUPAC name: (1S,2S,5R,6S,8S,11S,12S)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
SMILES: C[C@]1(O)C[C@@]23CC[C@H]4[C@]5(CCC[C@]4(C)C(=O)OC5)[C@H]2CC[C@@H]1C3
SELFIES: [C][C@][Branch1][C][O][C][C@@][C][C][C@H1][C@][Branch2][Ring1][C][C][C][C][C@][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][C@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][Branch1][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H30O3/c1-17-7-3-8-20(12-23-16(17)21)14(17)6-9-19-10-13(4-5-15(19)20)18(2,22)11-19/h13-15,22H,3-12H2,1-2H3/t13-,14-,15+,17+,18+,19+,20-/m1/s1
Topological polar surface area: 46.5
XLogP: 3.8
The molecule is an organic heterotetracyclic compound that is 1,2-dihydro-6H-furo[2,3-c]xanthene substituted by hydroxy groups at positions 5 and 10, a methoxy group at position 9 and methyl groups at positions 1, 1 and 2 and an oxo group at position 6. Isolated from the stem barks of Garcinia vieillardii, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is an organic heterotetracyclic compound, a member of phenols, an aromatic ether and a cyclic ether.
IUPAC name: 5,10-dihydroxy-9-methoxy-1,1,2-trimethyl-2H-furo[2,3-c]xanthen-6-one
SMILES: COc1ccc2c(=O)c3c(O)cc4c(c3oc2c1O)C(C)(C)C(C)O4
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=Branch1][N][=C][Ring1][#Branch1][O][C][Ring1][N][=C][Ring1][S][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][O][Ring1][=N]
InChI: InChI=1S/C19H18O6/c1-8-19(2,3)14-12(24-8)7-10(20)13-15(21)9-5-6-11(23-4)16(22)17(9)25-18(13)14/h5-8,20,22H,1-4H3
Topological polar surface area: 85.2
XLogP: 4.1
The molecule is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of hexanoic acid. It has a role as a mouse metabolite. It derives from a hexanoic acid. It is a conjugate acid of a S-hexanoyl-4'-phosphopantetheine(2-).
IUPAC name: S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] hexanethioate
SMILES: CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/t15-/m0/s1
Topological polar surface area: 188.0
XLogP: -0.1
The molecule is a monocarboxylic acid anion that is the conjugate base of lonazolac, obtained by deprotonation of the carboxy group. It is a conjugate base of a lonazolac.
IUPAC name: 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
SMILES: O=C([O-])Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
SELFIES: [O][=C][Branch1][C][O-1][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)/p-1
Topological polar surface area: 58.0
XLogP: 4.3
The molecule is an organic cation obtained by protonation of the tertiary amino function of loperamide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a loperamide.
IUPAC name: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
SMILES: C[NH+](C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
SELFIES: [C][NH1+1][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][C][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3/p+1
Topological polar surface area: 45.0
XLogP: 5.0
The molecule is a 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside in which the anomeric substituent is specified as benzyl. It has a role as a Camellia sinensis metabolite. It derives from a benzyl alcohol.
IUPAC name: (2R,3R,4S,5S,6R)-2-phenylmethoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILES: O[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
SELFIES: [O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch2][Ring1][C][C][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C18H26O10/c19-10-7-26-17(15(23)12(10)20)27-8-11-13(21)14(22)16(24)18(28-11)25-6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1
Topological polar surface area: 158.0
XLogP: -2.8
The molecule is the conjugate base of alpha,alpha-trehalose-2-sulfate arising from deprotonation of the sulfate group. It derives from an alpha,alpha-trehalose. It is a conjugate base of an alpha,alpha-trehalose-2-sulfate.
IUPAC name: [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] sulfate
SMILES: O=S(=O)([O-])O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C12H22O14S/c13-1-3-5(15)7(17)9(19)11(23-3)25-12-10(26-27(20,21)22)8(18)6(16)4(2-14)24-12/h3-19H,1-2H2,(H,20,21,22)/p-1/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
Topological polar surface area: 244.0
XLogP: -4.6
The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid bearing an additional dimethylallyl substituent at position 3. It has a role as a plant metabolite. It is a conjugate acid of a 3-dimethylallyl-4-hydroxybenzoate.
IUPAC name: 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid
SMILES: CC(C)=CCc1cc(C(=O)O)ccc1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)
Topological polar surface area: 57.5
XLogP: 3.0
The molecule is a macrolide that is the 7-oxo derivative of zeaenol (the 5Z stereoisomer). Isolated from Fungi, it exhibits cytotoxic, antibacterial and inhibitory activity against NF-kappaB. It has a role as a metabolite, an antibacterial agent, an antineoplastic agent and a NF-kappaB inhibitor. It is an aromatic ether, a macrolide, a member of phenols, a secondary alcohol and a secondary alpha-hydroxy ketone.
IUPAC name: (4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILES: COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][/C][=C][/C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][/C][=C][\C][C@H1][Branch1][C][C][O][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1
Topological polar surface area: 113.0
XLogP: 2.6
The molecule is a macrolide that is erythronolide B having a 2,6-dideoxy-3-O-methyl-alpha-Larabino-hexopyranosyl (alpha-L-oleandrosyl) residue attached at position 3. It has a role as a metabolite. It is a glycoside, a macrolide and a monosaccharide derivative. It derives from an erythronolide B.
IUPAC name: (3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-6,7,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Ring2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][C]
InChI: InChI=1S/C28H50O10/c1-10-19-14(3)23(30)15(4)22(29)13(2)12-28(8,34)26(32)16(5)25(17(6)27(33)37-19)38-21-11-20(35-9)24(31)18(7)36-21/h13-21,23-26,30-32,34H,10-12H2,1-9H3/t13-,14+,15+,16+,17-,18+,19-,20+,21+,23+,24+,25+,26-,28-/m1/s1
Topological polar surface area: 152.0
XLogP: 2.3
The molecule is a monocarboxylic acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]glycine.
IUPAC name: 2-[[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]amino]acetate
SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC([O-])=NCC(=O)O)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch2][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C22H35NO5/c1-2-3-13-16-20(28-27)17-14-11-9-7-5-4-6-8-10-12-15-18-21(24)23-19-22(25)26/h4-5,8-11,14,17,20,27H,2-3,6-7,12-13,15-16,18-19H2,1H3,(H,23,24)(H,25,26)/p-1/b5-4-,10-8-,11-9-,17-14+/t20-/m0/s1
Topological polar surface area: 98.7
XLogP: 5.1
The molecule is a dicarboxylic acid dianion obtained by deprotonation of the two carboxy groups of (5Z,8Z,11Z,14Z)-icosatetraenedioic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,14Z)-icosatetraenedioic acid.
IUPAC name: (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenedioate
SMILES: O=C([O-])CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/p-2/b3-1-,6-4-,9-7-,12-10-
Topological polar surface area: 80.3
XLogP: 5.8
The molecule is a sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8 and a methylidene group at position 3. Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a sesquiterpene lactone, a cyclic ketone and an organic heterotricyclic compound.
IUPAC name: (3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
SMILES: C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)C[C@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C@@H1][C][=C][C][=Branch1][C][=O][C@@][Ring1][=Branch1][Branch1][C][C][C][C@H1][Ring1][P][Ring1][=N]
InChI: InChI=1S/C15H18O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1
Topological polar surface area: 43.4
XLogP: 2.4
The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of hexadecanedioic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a hexadecanedioic acid.
IUPAC name: hexadecanedioate
SMILES: O=C([O-])CCCCCCCCCCCCCCC(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)/p-2
Topological polar surface area: 80.3
XLogP: 6.7
The molecule is a steroid acid consisting of 6-{6-[3-(thiopropionyl)aminohexanoyl]amino}hexanoic acid having a progesterone-4-yl group attached to the sulfur. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a steroid acid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone.
IUPAC name: 6-[6-[3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoic acid
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(SCCC(O)=NCCCCCC(O)=NCCCCCC(=O)O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][Branch2][Ring1][=N][S][C][C][C][Branch1][C][O][=N][C][C][C][C][C][C][Branch1][C][O][=N][C][C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][C][C@][Ring2][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring2][C][C][C][C@][Ring2][Ring2][=Branch2][Ring2][Ring2][=Branch1][C]
InChI: InChI=1S/C36H56N2O6S/c1-24(39)26-14-15-27-25-12-13-29-34(30(40)17-20-36(29,3)28(25)16-19-35(26,27)2)45-23-18-32(42)38-22-8-4-6-10-31(41)37-21-9-5-7-11-33(43)44/h25-28H,4-23H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)/t25-,26+,27-,28-,35+,36+/m0/s1
Topological polar surface area: 155.0
XLogP: 4.7
The molecule is a dicarboxylic acid that is succinic acid substituted at position 2 by a bromine atom. It is a dicarboxylic acid and a 2-bromocarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a bromosuccinate.
IUPAC name: 2-bromobutanedioic acid
SMILES: O=C(O)CC(Br)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][Branch1][C][Br][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)
Topological polar surface area: 74.6
XLogP: 0.1
The molecule is a primary alcohol that is heptane which is substituted by a methyl group at position 6 and a hydroxy group at position 1. It has a role as a mammalian metabolite. It is a primary alcohol and a volatile organic compound.
IUPAC name: 6-methylheptan-1-ol
SMILES: CC(C)CCCCCO
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
Topological polar surface area: 20.2
XLogP: 2.8
The molecule is a lysophosphatidylcholine 22:6 in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl and is located at position 2. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
IUPAC name: [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [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][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t29-/m1/s1
Topological polar surface area: 105.0
XLogP: 4.6
The molecule is a C-nitro compound that is propanoic acid in which one of the methyl hydrogens has been replaced by a nitro group. It has a role as a neurotoxin, an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor, an antimycobacterial drug and a mycotoxin. It derives from a propionic acid. It is a conjugate acid of a 3-nitropropanoate. It is a tautomer of a 3-aci-nitropropanoic acid.
IUPAC name: 3-nitropropanoic acid
SMILES: O=C(O)CC[N+](=O)[O-]
SELFIES: [O][=C][Branch1][C][O][C][C][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
Topological polar surface area: 83.1
XLogP: -0.5
The molecule is an organic cation obtained by protonation of the secondary amino group of 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a BGT226 free base.
IUPAC name: 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-piperazin-4-ium-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
SMILES: COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CC[NH2+]CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][#Branch2][C][=C][C][=C][N][=C][C][=C][Branch1][#Branch1][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Branch2][Ring1][=N][C][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][C][=N][Ring2][Ring2][Branch1]
InChI: InChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3/p+1
Topological polar surface area: 78.4
XLogP: 4.0
The molecule is a N-methyl-L-alpha-amino acid that is the N(alpha)-methyl derivative of L-tryptophan. It has a role as an Escherichia coli metabolite. It is a L-tryptophan derivative and a N-methyl-L-alpha-amino acid. It is a tautomer of a N(alpha)-methyl-L-tryptophan zwitterion.
IUPAC name: (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
SMILES: CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [C][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1
Topological polar surface area: 65.099
XLogP: -0.5
The molecule is an isocyanate in which a single isocyanato substituent is located at C-1 of a hexane molecule; found to be immunogenic in guinea pigs. It has a role as an immunomodulator and an allergen.
IUPAC name: 1-isocyanatohexane
SMILES: CCCCCCN=C=O
SELFIES: [C][C][C][C][C][C][N][=C][=O]
InChI: InChI=1S/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
Topological polar surface area: 29.4
XLogP: 3.3
The molecule is a dihydroxybenzaldehyde that is resorcinol which has been substituted by a formyl group para to one of the hydroxy groups.
IUPAC name: 2,4-dihydroxybenzaldehyde
SMILES: O=Cc1ccc(O)cc1O
SELFIES: [O][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H
Topological polar surface area: 57.5
XLogP: 1.5