introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a phenyl sulfate oxoanion that is the conjugate base of propyl 4-hydroxybenzoate sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a propyl 4-hydroxybenzoate sulfate.
IUPAC name: (4-propoxycarbonylphenyl) sulfate
SMILES: CCCOC(=O)c1ccc(OS(=O)(=O)[O-])cc1
SELFIES: [C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O]
InChI: InChI=1S/C10H12O6S/c1-2-7-15-10(11)8-3-5-9(6-4-8)16-17(12,13)14/h3-6H,2,7H2,1H3,(H,12,13,14)/p-1
Topological polar surface area: 101.0
XLogP: 2.4
The molecule is the leukotriene anion that is the monoanion of leukotriene D4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group. It is a leukotriene anion and a peptide anion. It is a conjugate base of a leukotriene D4.
IUPAC name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch2][Ring1][C][S][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-1/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1
Topological polar surface area: 183.0
XLogP: 2.7
The molecule is an L-lysine derivative arising from amide formation between N-2 of L-lysine and the carboxy group of alpha-D-galactopyranuronic acid. It has a role as an epitope.
IUPAC name: (2S)-6-amino-2-[[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]hexanoic acid
SMILES: NCCCC[C@H](N=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(=O)O
SELFIES: [N][C][C][C][C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H22N2O8/c13-4-2-1-3-5(11(19)20)14-10(18)9-7(16)6(15)8(17)12(21)22-9/h5-9,12,15-17,21H,1-4,13H2,(H,14,18)(H,19,20)/t5-,6-,7+,8+,9-,12-/m0/s1
Topological polar surface area: 183.0
XLogP: -5.1
The molecule is 4-Hydroxycinnamyl alcohol with E-configuration of the propenyl double bond. It is one of the main monolignols. It has a role as a monolignol. It is a phenylpropanoid, a member of phenols and a 4-hydroxycinnamyl alcohol. It derives from an (E)-cinnamyl alcohol.
IUPAC name: 4-[(E)-3-hydroxyprop-1-enyl]phenol
SMILES: OC/C=C/c1ccc(O)cc1
SELFIES: [O][C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+
Topological polar surface area: 40.5
XLogP: 1.3
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D2., obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a prostaglandin D2.
IUPAC name: (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate
SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1
Topological polar surface area: 97.7
XLogP: 3.3
The molecule is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the primary hydroxy groups of (S,S)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (S,S)-3-oleoylglycero-1-phospho-1'-glycerol(1-).
IUPAC name: [(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)(O)OC[C@@H](O)CO
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@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/b10-9-/t22-,23-/m0/s1
Topological polar surface area: 143.0
XLogP: 4.4
The molecule is a very long-chain omega-3 fatty acid that is dotriacontapentaenoic acid having six double bonds located at positions 14, 17, 20, 23, 26 and 29 (the 14Z,17Z,20Z,23Z,26Z,29Z-isomer). It is an omega-3 fatty acid and a dotriacontahexaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoate.
IUPAC name: (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoic acid
SMILES: CC/C=C\C/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/C32H52O2/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/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-31H2,1H3,(H,33,34)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 37.3
XLogP: 11.4
The molecule is a N(2)-acylglutamine that has indol-3-ylacetyl as the acyl group. It has a role as a human urinary metabolite. It derives from an indole-3-acetic acid. It is a conjugate acid of a N-(indol-3-ylacetyl)glutaminate.
IUPAC name: 5-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid
SMILES: N=C(O)CCC(N=C(O)Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C][Branch2][Ring1][Ring2][N][=C][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)
Topological polar surface area: 125.0
XLogP: 0.0
The molecule is a biflavonoid isolated from Garcinia buchananii and has been shown to exhibit antioxidant activity. It has a role as an antioxidant. It is a biflavonoid, a member of dihydroflavonols and a secondary alpha-hydroxy ketone.
IUPAC name: (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
SMILES: O=C1c2c(O)cc(O)c([C@@H]3C(=O)c4c(O)cc(O)cc4O[C@H]3c3ccc(O)c(O)c3)c2O[C@H](c2ccc(O)c(O)c2)[C@H]1O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch2][Ring2][=Branch1][C@@H1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Ring1][=N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring2][Ring1][=N][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H/t24-,27+,28+,29-/m1/s1
Topological polar surface area: 235.0
XLogP: 3.3
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F1, obtained by deprotonation of the carboxy group. It is a conjugate base of a tetracenomycin D3. It is a conjugate acid of a tetracenomycin D3(2-).
IUPAC name: 3-carboxy-2,7,9-trihydroxy-4-methyl-6,11-dioxotetracen-5-olate
SMILES: Cc1c(C(=O)O)c(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc([O-])cc1C3=O
SELFIES: [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][O][=C][Ring1][#C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][C][Ring1][S][=O]
InChI: InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)/p-1
Topological polar surface area: 155.0
XLogP: 4.3
The molecule is a second-generation cephalosporin antibiotic having N(1)-methyltetrazol-5-ylthiomethyl, {[(cyanomethyl)sulfanyl]acetyl}amino and methoxy side-groups at positions 3, 7beta and 7alpha respectively of the parent cephem bicyclic structure. It has a role as an antibacterial drug. It is a conjugate acid of a cefmetazole(1-).
IUPAC name: (6R,7S)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CO[C@@]1(N=C(O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
SELFIES: [C][O][C@@][Branch1][O][N][=C][Branch1][C][O][C][S][C][C][#N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@@H1][Ring1][P][Ring2][Ring1][N]
InChI: InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1
Topological polar surface area: 239.0
XLogP: -0.6
The molecule is the 5-phospho derivative of D-ribitol. It derives from a ribitol. It is a conjugate acid of a D-ribitol 5-phosphate(2-).
IUPAC name: [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1
Topological polar surface area: 148.0
XLogP: -4.1
The molecule is a biladiene that is a linear tetrapyrrole and a regioisomer of bilirubin IXalpha, in which the dipyrroles are of endovinyl type only. It is a member of biladienes and a dicarboxylic acid.
IUPAC name: 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILES: C=CC1=C(C)C(O)=N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3\N=C(O)C(C)=C3C=C)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=N][/C][Ring1][#Branch1][=C][\C][NH1][C][Branch2][Ring2][Branch1][C][C][NH1][C][Branch1][P][/C][=C][\N][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][=C][Branch1][C][C][C][=Ring1][S][C][C][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][S][C]
InChI: InChI=1S/C33H36N4O6/c1-7-20-18(5)32(42)36-26(20)13-24-16(3)22(9-11-30(38)39)28(34-24)15-29-23(10-12-31(40)41)17(4)25(35-29)14-27-21(8-2)19(6)33(43)37-27/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b26-13-,27-14-
Topological polar surface area: 164.0
XLogP: 2.9
The molecule is a bile acid that is lithocholic acid carrying two additional oxo substituents at positions 7 and 12. It has a role as a bacterial metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3alpha-hydroxy steroid. It derives from a lithocholic acid. It is a conjugate acid of a 7,12-dioxolithocholate.
IUPAC name: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][=Branch1][C][=O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1
Topological polar surface area: 91.7
XLogP: 3.0
The molecule is 2-Amino-9H-purine in which the hydrogen at position 9 is substituted by a 4-acetoxy-3-(acetoxymethyl)but-1-yl group. A prodrug of the antiviral penciclovir, it is used for the treatment of acute herpes zoster (shingles), for the treatment or suppression of recurrent genital herpes in immunocompetent patients and for the treatment of recurrent mucocutaneous herpes simplex infections in HIV infected patients. It has a role as a prodrug and an antiviral drug. It is a member of 2-aminopurines and an acetate ester.
IUPAC name: [2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate
SMILES: CC(=O)OCC(CCn1cnc2c[nH]c(=N)nc21)COC(C)=O
SELFIES: [C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Ring1][C][C][N][C][=N][C][=C][NH1][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)
Topological polar surface area: 122.0
XLogP: 0.0
The molecule is an alpha-amino acid that consists of 2-amino-3-oxo-4-hydroxybutanoic acid in which the hydrogen of the hydroxy function is substituted by a phospho group. It is an O-phosphoamino acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a 2-amino-3-oxo-4-(phosphonatooxy)butanoate.
IUPAC name: 2-amino-3-oxo-4-phosphonooxybutanoic acid
SMILES: NC(C(=O)O)C(=O)COP(=O)(O)O
SELFIES: [N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)
Topological polar surface area: 147.0
XLogP: -5.2
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 5-hydroxypentanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and an omega-hydroxy fatty acid ascaroside. It derives from a 5-hydroxypentanoic acid and an oscr#9.
IUPAC name: 5-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxypentanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
SELFIES: [C][C@@H1][O][C@@H1][Branch1][O][O][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring1][#C][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C20H25NO7/c1-12-17(10-16(22)20(27-12)26-9-5-4-8-18(23)24)28-19(25)14-11-21-15-7-3-2-6-13(14)15/h2-3,6-7,11-12,16-17,20-22H,4-5,8-10H2,1H3,(H,23,24)/t12-,16+,17+,20+/m0/s1
Topological polar surface area: 118.0
XLogP: 2.0
The molecule is a leukotriene composed of (6E,8Z,10E,14Z)-icosatetraenoic acid having 5S- and 12R-hydroxy substituents. It has a role as a Saccharomyces cerevisiae metabolite. It is a leukotriene, a dihydroxy monocarboxylic acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid.
IUPAC name: (5S,6E,8Z,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C\C=C\[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][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-,19-/m1/s1
Topological polar surface area: 77.8
XLogP: 4.1
The molecule is a diphenylethane that is 1,2-dihydrostilbene substituted by a methyl group at position 1. It has a role as a metabolite. It derives from a 1,2-dihydrostilbene.
IUPAC name: 1-phenylpropan-2-ylbenzene
SMILES: CC(Cc1ccccc1)c1ccccc1
SELFIES: [C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H16/c1-13(15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3
Topological polar surface area: 0.0
XLogP: 4.5
The molecule is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a butan-4-olide and a member of catechols.
IUPAC name: (3E)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one
SMILES: O=C1OC(c2ccc(O)c(O)c2)C/C1=C\c1ccc(O)c(O)c1
SELFIES: [O][=C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][/C][Ring1][=N][=C][\C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C17H14O6/c18-12-3-1-9(6-14(12)20)5-11-8-16(23-17(11)22)10-2-4-13(19)15(21)7-10/h1-7,16,18-21H,8H2/b11-5+
Topological polar surface area: 107.0
XLogP: 2.4
The molecule is a carbazole alkaloid that is 9H-carbazole substituted by a methyl group at position 2, methoxy groups at positions 3 and 4 and a (2S)-2-hydroxypropyl group at position 1. Isolated from mycelial solid culture of Streptoverticillium morookaense, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a carbazole alkaloid, an aromatic ether and a secondary alcohol. It derives from a hydride of a 9H-carbazole.
IUPAC name: (2R)-1-(3,4-dimethoxy-2-methyl-9H-carbazol-1-yl)propan-2-ol
SMILES: COc1c(C)c(C[C@@H](C)O)c2[nH]c3ccccc3c2c1OC
SELFIES: [C][O][C][=C][Branch1][C][C][C][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][C][O][C]
InChI: InChI=1S/C18H21NO3/c1-10(20)9-13-11(2)17(21-3)18(22-4)15-12-7-5-6-8-14(12)19-16(13)15/h5-8,10,19-20H,9H2,1-4H3/t10-/m1/s1
Topological polar surface area: 54.5
XLogP: 3.7
The molecule is a 1-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,2,2'-trilinoleoyl-1'-monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a 1,2,2'-trilinoleoyl-,1'-monolysocardiolipin.
IUPAC name: [3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
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][Branch2][Branch1][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][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/C63H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-55-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)57-77-81(71,72)75-54-58(65)53-74-80(69,70)76-56-59(52-64)78-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,58-60,64-65H,4-15,22-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t58?,59-,60-/m1/s1
Topological polar surface area: 237.0
XLogP: 16.5
The molecule is a 5-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a hexanoic acid. It is a conjugate acid of a 2-amino-5-oxohexanoate.
IUPAC name: 2-amino-5-oxohexanoic acid
SMILES: CC(=O)CCC(N)C(=O)O
SELFIES: [C][C][=Branch1][C][=O][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)
Topological polar surface area: 80.4
XLogP: -3.5
The molecule is a urate(1-). It is a conjugate base of a 7H-purine-2,6,8-triol. It is a conjugate acid of a 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide. It is a tautomer of a 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate, a 2,8-dihydroxy-1H-purin-6-olate and a 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate.
IUPAC name: 6,8-dioxo-7,9-dihydro-1H-purin-2-olate
SMILES: [O-]c1nc(O)nc2[nH]c(O)nc12
SELFIES: [O-1][C][=N][C][Branch1][C][O][=N][C][NH1][C][Branch1][C][O][=N][C][Ring1][O][=Ring1][=Branch1]
InChI: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1
Topological polar surface area: 106.0
XLogP: -0.9
The molecule is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cob(II)yrinic acid c monoamide. It is a conjugate base of a cob(II)yrinic acid c monoamide.
IUPAC name: 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-2,18-bis(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt
SMILES: CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]4CCC(=O)[O-])[C@@](C)(CC([NH-])=O)[C@@H]3CCC(=O)[O-])C(C)(C)[C@@H]2CCC(=O)[O-].[Co]
SELFIES: [C][C][=C][N][=C][Branch2][#Branch1][=C][C][=C][N][=C][Branch2][Branch1][S][C][Branch1][C][C][=C][N][C@@][Branch1][C][C][Branch2][Ring1][N][C@@H1][N][=C][Ring1][P][C@][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][Ring1][O][C][C][=Branch1][C][=O][O-1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O-1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][NH1-1][=O][C@@H1][Ring2][Ring2][O][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1].[Co]
InChI: InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/p-7/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1
Topological polar surface area: 322.0
The molecule is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as docosanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 40:0(1-). It derives from a N-docosanoylsphinganine.
IUPAC name: [(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(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][Branch1][C][O-1][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][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/C46H92NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(49)47-38(39(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)37-57-59(55,56)58-46-44(53)42(51)41(50)43(52)45(46)54/h38-39,41-46,48,50-54H,3-37H2,1-2H3,(H,47,49)(H,55,56)/p-1/t38-,39+,41?,42-,43+,44+,45+,46?/m0/s1
Topological polar surface area: 209.0
XLogP: 12.7