introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 12alpha-hydroxy steroid. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane.
IUPAC name: (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C][Branch1][C][C][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@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Topological polar surface area: 60.7
XLogP: 6.7
The molecule is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of benzaldehydes, a cyclic ether, an organic heterotetracyclic compound, a member of resorcinols and a tertiary alcohol.
IUPAC name: (1R,4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-prop-1-en-2-yl-1,2,3,5,6,7,12a,12b-octahydronaphtho[1,2-b]chromene-9,11-dicarbaldehyde
SMILES: C=C(C)[C@@H]1CCC(=C)[C@]2(O)CC[C@]3(C)[C@H](CC(C)C)c4c(O)c(C=O)c(O)c(C=O)c4O[C@H]3[C@H]12
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C][=Branch1][C][=C][C@][Branch1][C][O][C][C][C@][Branch1][C][C][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][N][O][C@H1][Ring2][Ring1][Branch1][C@H1][Ring2][Ring1][#C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C28H36O6/c1-14(2)11-20-21-24(32)18(12-29)23(31)19(13-30)25(21)34-26-22-17(15(3)4)8-7-16(5)28(22,33)10-9-27(20,26)6/h12-14,17,20,22,26,31-33H,3,5,7-11H2,1-2,4,6H3/t17-,20+,22-,26-,27+,28+/m0/s1
Topological polar surface area: 104.0
XLogP: 5.9
The molecule is a steroid ester that is the 3-acetyl derivative of gitoxigenin. It is a 14beta-hydroxy steroid, a 16beta-hydroxy steroid and a steroid ester. It derives from a gitoxigenin.
IUPAC name: [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@@H](O)C[C@]32O)C1
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C@][Ring1][P][Ring1][=N][O][C][Ring2][Ring1][O]
InChI: InChI=1S/C25H36O6/c1-14(26)31-17-6-8-23(2)16(11-17)4-5-19-18(23)7-9-24(3)22(15-10-21(28)30-13-15)20(27)12-25(19,24)29/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1
Topological polar surface area: 93.1
XLogP: 2.2
The molecule is a dihydroxybenzoate having the two hydroxy groups located at the 3- and 4-positions. It derives from a benzoate. It is a conjugate base of a 3,4-dihydroxybenzoic acid.
IUPAC name: 4-carboxy-2-hydroxyphenolate
SMILES: O=C(O)c1ccc([O-])c(O)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1
Topological polar surface area: 80.6
XLogP: 1.8
The molecule is a carboxyalkyl phosphate that is mevalonic acid phosphorylated at position 5. It has a role as a mouse metabolite. It is a carboxyalkyl phosphate and a primary alcohol. It derives from a mevalonic acid. It is a conjugate acid of a (R)-5-phosphonatomevalonate(3-).
IUPAC name: (3R)-3-hydroxy-3-methyl-5-phosphonooxypentanoic acid
SMILES: C[C@@](O)(CCOP(=O)(O)O)CC(=O)O
SELFIES: [C][C@@][Branch1][C][O][Branch1][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1
Topological polar surface area: 124.0
XLogP: -2.1
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxybehenoyl-CoA. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxybehenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxydocosanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(51)42(56)72-26-25-45-33(52)23-24-46-40(55)37(54)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-36(67-69(57,58)59)35(53)41(66-32)50-30-49-34-38(44)47-29-48-39(34)50/h29-32,35-37,41,51,53-54H,4-28H2,1-3H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t31?,32-,35-,36-,37+,41-/m1/s1
Topological polar surface area: 421.0
XLogP: 3.9
The molecule is an N-acetyl-D-amino acid in which the amino acid is D-methionine. It is a D-methionine derivative, a N-acetyl-D-amino acid and a N-acetylmethionine. It is a conjugate acid of a N-acetyl-D-methionine(1-). It is an enantiomer of a N-acetyl-L-methionine.
IUPAC name: (2R)-2-acetamido-4-methylsulfanylbutanoic acid
SMILES: CSCC[C@@H](N=C(C)O)C(=O)O
SELFIES: [C][S][C][C][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m1/s1
Topological polar surface area: 91.7
XLogP: 0.1
The molecule is a phosphoramidate ester, an organophosphate insecticide and an organophosphate nematicide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an acaricide. It derives from a 4-(methylsulfanyl)-m-cresol.
IUPAC name: N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine
SMILES: CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1
SELFIES: [C][C][O][P][=Branch1][C][=O][Branch1][#Branch1][N][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][Ring1][S][C][C][Branch1][C][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)
Topological polar surface area: 72.9
XLogP: 3.2
The molecule is an androstanoid that is the C-17 epimer of testosterone. It has a role as an androgen antagonist and a human metabolite. It is an androstanoid, a 17alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid.
IUPAC name: (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1
Topological polar surface area: 37.3
XLogP: 3.3
The molecule is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre. It is a glycoside, a carbohydrate acid ester, an aliphatic sulfide, a trisaccharide derivative and a methyl ester.
IUPAC name: methyl 3-[2-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanoate
SMILES: COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][O][C][=Branch1][C][=O][C][C][S][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][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@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C24H42O18S/c1-36-12(28)2-4-43-5-3-37-22-18(34)15(31)20(10(7-26)39-22)42-24-19(35)16(32)21(11(8-27)40-24)41-23-17(33)14(30)13(29)9(6-25)38-23/h9-11,13-27,29-35H,2-8H2,1H3/t9-,10-,11-,13+,14+,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+/m1/s1
Topological polar surface area: 309.0
XLogP: -5.9
The molecule is a peptide anion obtained by deprotonation of the the three carboxy groups and protonation of the amino group of S-(2-carboxy-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is a conjugate base of a S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-3-(2-carboxylatobut-3-en-2-ylsulfanyl)-1-(carboxylatomethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES: C=CC(C)(SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=NCC(=O)[O-])C(=O)O
SELFIES: [C][=C][C][Branch1][C][C][Branch2][Ring1][P][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H23N3O8S/c1-3-15(2,14(25)26)27-7-9(12(22)17-6-11(20)21)18-10(19)5-4-8(16)13(23)24/h3,8-9H,1,4-7,16H2,2H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H,25,26)/p-2/t8-,9-,15?/m0/s1
Topological polar surface area: 232.0
XLogP: -1.6
The molecule is a 3beta-hydroxy steroid consisting of 23,24-dimethylcholest-16-ene substituted by hydroxy groups at positions 3, 5, 6 and 20 (the 3beta,5alpha,6beta,20S stereoisomer). Isolated from the soft coral Sarcophyton trocheliophorum, it exhibits cytotoxic activity against human cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is a 5alpha-hydroxy steroid, a 3beta-hydroxy steroid, a 6beta-hydroxy steroid and a 20-hydroxy steroid.
IUPAC name: (3S,5R,6R,8S,9S,10R,13S,14S)-17-[(2S)-2-hydroxy-4,5,6-trimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
SMILES: CC(C)C(C)C(C)C[C@](C)(O)C1=CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][C][C][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][=C][C][C@H1][C@@H1][C][C@@H1][Branch1][C][O][C@@][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C29H50O4/c1-17(2)19(4)18(3)15-28(7,32)24-9-8-22-21-14-25(31)29(33)16-20(30)10-13-27(29,6)23(21)11-12-26(22,24)5/h9,17-23,25,30-33H,8,10-16H2,1-7H3/t18?,19?,20-,21-,22-,23-,25+,26-,27+,28-,29-/m0/s1
Topological polar surface area: 80.9
XLogP: 5.1
The molecule is conjugate acid of 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside arising from protonation of the amino acid nitrogen. It is a conjugate acid of a 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside.
IUPAC name: [(2R)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]azanium
SMILES: [NH3+][C@@H](CS)C(O)=N[C@H]1[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [NH3+1][C@@H1][Branch1][Ring1][C][S][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring1][#Branch1][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/p+1/t3-,4+,5+,6+,7+,8?,9-,10+,11+,12+,13?,15+/m0/s1
Topological polar surface area: 238.0
XLogP: -5.9
The molecule is a member of the class of naphthalenes that is naproxen in which the methoxy group has been replaced by a sulfooxy group. It has a role as a drug metabolite and a fungal xenobiotic metabolite. It is an aryl sulfate, a member of naphthalenes and a monocarboxylic acid. It derives from a naproxen. It is a conjugate acid of a desmethylnaproxen sulfate anion.
IUPAC name: (2S)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid
SMILES: C[C@H](C(=O)O)c1ccc2cc(OS(=O)(=O)O)ccc2c1
SELFIES: [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][Ring1][O][=C][Ring1][#C]
InChI: InChI=1S/C13H12O6S/c1-8(13(14)15)9-2-3-11-7-12(19-20(16,17)18)5-4-10(11)6-9/h2-8H,1H3,(H,14,15)(H,16,17,18)/t8-/m0/s1
Topological polar surface area: 109.0
XLogP: 2.4
The molecule is an organophosphate oxoanion resulting from the deprotonation of the phosphate OH groups of 2-deoxy-D-glucopyranose 6-phosphate; major species at pH 7.3. It is a conjugate base of a 2-deoxy-D-glucopyranose 6-phosphate.
IUPAC name: [(2R,3S,4R)-3,4,6-trihydroxyoxan-2-yl]methyl phosphate
SMILES: O=P([O-])([O-])OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][O][C][Branch1][C][O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O]
InChI: InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5?,6+/m1/s1
Topological polar surface area: 142.0
XLogP: -3.4
The molecule is the bromide salt of clinidium. It is used for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has a role as a parasympatholytic, an antispasmodic drug and an anti-arrhythmia drug. It is a quaternary ammonium salt and an organic bromide salt. It contains a clidinium. It derives from a benzilic acid and a 3-quinuclidinol.
IUPAC name: (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate;bromide
SMILES: C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-]
SELFIES: [C][N+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2].[Br-1]
InChI: InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1
Topological polar surface area: 46.5
The molecule is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a formyl group. It is a furoic acid, an arenecarbaldehyde and an aldehydic acid. It is a conjugate acid of a 5-formyl-2-furoate.
IUPAC name: 5-formylfuran-2-carboxylic acid
SMILES: O=Cc1ccc(C(=O)O)o1
SELFIES: [O][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2]
InChI: InChI=1S/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)
Topological polar surface area: 67.5
XLogP: 0.6
The molecule is a peptide anion that is the conjugate base of gamma-Glu-Trp, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Trp.
IUPAC name: (2S)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
SMILES: N[C@@H](CCC([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][=C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/p-1/t11-,13-/m0/s1
Topological polar surface area: 153.0
XLogP: -0.9
The molecule is a tetrahydroxyflavone that is 7-hydroxyflavonol bearing two additional hydroxy substituents at positions 2' and 5. It is a tetrahydroxyflavone and a 7-hydroxyflavonol.
IUPAC name: 3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one
SMILES: O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring1][Branch2]
InChI: InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H
Topological polar surface area: 107.0
XLogP: 1.9
The molecule is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying additional amino and 2,4-dihydroxy-6-methylphenyl substituents at positions 7 and 8 respectively. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a plant metabolite, a food colouring and a histological dye. It is a phenoxazine, a member of resorcinols, an aromatic amine and a cyclic ketone.
IUPAC name: 7-amino-8-(2,4-dihydroxy-6-methylphenyl)-1,9-dimethylphenoxazin-3-one
SMILES: Cc1cc(=O)cc2oc3cc(N)c(-c4c(C)cc(O)cc4O)c(C)c3nc1-2
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][=C][O][C][=C][C][Branch1][C][N][=C][Branch1][S][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Branch1][C][C][=C][Ring1][P][N][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][Branch1]
InChI: InChI=1S/C21H18N2O4/c1-9-4-12(24)6-15(26)18(9)19-11(3)21-17(8-14(19)22)27-16-7-13(25)5-10(2)20(16)23-21/h4-8,24,26H,22H2,1-3H3
Topological polar surface area: 105.0
XLogP: 2.8
The molecule is an icosatrienoate that is the conjugate base of (5Z,11Z,14Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,11Z,14Z)-icosatrienoic acid.
IUPAC name: (5Z,11Z,14Z)-icosa-5,11,14-trienoate
SMILES: CCCCC/C=C\C/C=C\CCCC/C=C\CCCC(=O)[O-]
SELFIES: [C][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/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,15-16H,2-5,8,11-14,17-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,16-15-
Topological polar surface area: 40.1
XLogP: 7.4
The molecule is a ceramide 1-phosphate that is the N-hexadecanoyl (palmitoyl) derivative of sphingosine. It derives from a sphingosine and a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoylsphingosine 1-phosphate(2-).
IUPAC name: [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] dihydrogen phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N=C(O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C34H68NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H2,38,39,40)/b29-27+/t32-,33+/m0/s1
Topological polar surface area: 116.0
XLogP: 11.8
The molecule is an enone that is hex-3-ene in which the methylene hydrogen atoms at position 2 have been replaced by an oxo group. It has a role as a plant metabolite. It is an enone, a methyl ketone and a volatile organic compound.
IUPAC name: (E)-hex-3-en-2-one
SMILES: CC/C=C/C(C)=O
SELFIES: [C][C][/C][=C][/C][Branch1][C][C][=O]
InChI: InChI=1S/C6H10O/c1-3-4-5-6(2)7/h4-5H,3H2,1-2H3/b5-4+
Topological polar surface area: 17.1
XLogP: 1.2
The molecule is a beta-D-galactoside having a 2-nitrophenyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-galactoside and a C-nitro compound. It derives from a 2-nitrophenol.
IUPAC name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
SMILES: O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][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]
InChI: InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1
Topological polar surface area: 145.0
XLogP: -1.2
The molecule is a glycophytoceramide having a 4-O-(3,4-dichlorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(3,4-dichlorophenyl)methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(Cl)c(Cl)c2)[C@H](O)[C@H]1O)[C@H](O)[C@H](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][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][P][O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C57H103Cl2NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-52(63)60-49(53(64)50(62)38-36-34-32-30-28-16-14-12-10-8-6-4-2)45-68-57-55(66)54(65)56(51(43-61)69-57)67-44-46-40-41-47(58)48(59)42-46/h40-42,49-51,53-57,61-62,64-66H,3-39,43-45H2,1-2H3,(H,60,63)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1
Topological polar surface area: 158.0
XLogP: 18.8
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 8-epi-prostaglandin F2alpha, obtained by deprotonation of the carboxy group. Major structure at pH 7.3. It is a conjugate base of an 8-epi-prostaglandin F2alpha.
IUPAC name: (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)[O-])[C@@H](O)C[C@H]1O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][C@H1][Ring1][#C][O]
InChI: InChI=1S/C20H34O5/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/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1
Topological polar surface area: 101.0
XLogP: 3.4