introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a DiHETE(1-) that is the conjugate base of 14(R),15(S)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a dihydroxyicosatetraenoate and a long-chain fatty acid anion. It is a conjugate base of a 14(R),15(S)-DiHETE.
IUPAC name: (5Z,8Z,10E,12E,14R,15S)-14,15-dihydroxyicosa-5,8,10,12-tetraenoate
SMILES: CCCCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-10,13,16,18-19,21-22H,2-3,5,11-12,14-15,17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,10-8+,16-13+/t18-,19+/m0/s1
Topological polar surface area: 80.6
XLogP: 4.8
The molecule is an oxo carboxylic acid anion that is the conjugate base of 5-(2'-carboxyethyl)-4,6-dihydroxypicolinic acid. It is a conjugate base of a 5-(2'-carboxyethyl)-4,6-dihydroxypicolinic acid.
IUPAC name: 6-carboxy-3-(2-carboxyethyl)-2-oxo-1H-pyridin-4-olate
SMILES: O=C(O)CCc1c([O-])cc(C(=O)O)nc1O
SELFIES: [O][=C][Branch1][C][O][C][C][C][=C][Branch1][C][O-1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3H,1-2H2,(H,12,13)(H,15,16)(H2,10,11,14)/p-1
Topological polar surface area: 127.0
XLogP: -0.3
The molecule is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino octasaccharide.
IUPAC name: [(2R,3S,4S,5S,6R)-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch2][C][O][C@@H1][O][C@H1][Branch2][Branch1][#C][C][O][C@H1][O][C@H1][Branch2][Ring1][=Branch1][C][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][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][Ring2][Ring1][S][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][S][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][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@@H1][Ring2][=Branch1][Branch1][O][C@@H1][Ring2][#Branch1][=C][O]
InChI: InChI=1S/C52H89N2O44P/c1-11(60)53-21-29(68)40(16(6-58)86-45(21)79)94-46-22(54-12(2)61)30(69)41(17(7-59)90-46)95-51-39(78)43(97-52-44(34(73)25(64)15(5-57)89-52)98-50-37(76)33(72)26(65)20(93-50)10-85-99(80,81)82)28(67)19(92-51)9-84-48-38(77)42(96-49-36(75)32(71)24(63)14(4-56)88-49)27(66)18(91-48)8-83-47-35(74)31(70)23(62)13(3-55)87-47/h13-52,55-59,62-79H,3-10H2,1-2H3,(H,53,60)(H,54,61)(H2,80,81,82)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45?,46+,47+,48+,49-,50-,51+,52-/m1/s1
Topological polar surface area: 729.0
XLogP: -17.6
The molecule is the organosulfate oxoanion formed by deprotonation of the sulfo groups in alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe. It is a conjugate base of an alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe.
IUPAC name: [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
SMILES: CO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch2][Ring1][=N][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C13H24O17S2/c1-25-12-10(18)8(16)11(5(29-12)3-27-32(22,23)24)30-13-9(17)7(15)6(14)4(28-13)2-26-31(19,20)21/h4-18H,2-3H2,1H3,(H,19,20,21)(H,22,23,24)/p-2/t4-,5-,6-,7+,8-,9-,10-,11-,12-,13-/m1/s1
Topological polar surface area: 288.0
XLogP: -5.7
The molecule is a monounsaturated fatty acid anion that is the conjugate base of 9,10-DiHOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a 9,10-DiHOME.
IUPAC name: (Z)-9,10-dihydroxyoctadec-12-enoate
SMILES: CCCCC/C=C\CC(O)C(O)CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/p-1/b10-7-
Topological polar surface area: 80.6
XLogP: 5.2
The molecule is an optically active form of lysinium having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a lysinium(1+) and a polar amino acid zwitterion. It is a conjugate base of a L-lysinium(2+). It is a conjugate acid of a L-lysine and a L-lysine zwitterion. It is an enantiomer of a D-lysinium(1+).
IUPAC name: (2S)-2,6-bis(azaniumyl)hexanoate
SMILES: N[C@@H](CCCC[NH3+])C(=O)O
SELFIES: [N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1
Topological polar surface area: 95.4
XLogP: -2.4
The molecule is an organofluorine insecticide, an organofluorine acaricide and an organobromine compound. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It derives from a 2-(4-hydroxyphenyl)-3-methylbutyric acid.
IUPAC name: [[3-(4-bromophenoxy)phenyl]-cyanomethyl] 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate
SMILES: CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccc(Br)cc2)c1)c1ccc(OC(F)F)cc1
SELFIES: [C][C][Branch1][C][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring1][=C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C26H22BrF2NO4/c1-16(2)24(17-6-10-21(11-7-17)33-26(28)29)25(31)34-23(15-30)18-4-3-5-22(14-18)32-20-12-8-19(27)9-13-20/h3-14,16,23-24,26H,1-2H3
Topological polar surface area: 68.6
XLogP: 6.9
The molecule is the 7alpha-hydroxy derivative of cholesterol. It has a role as a mouse metabolite. It is a 7alpha-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
IUPAC name: (3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[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][C][C@@H1][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/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1
Topological polar surface area: 40.5
XLogP: 7.4
The molecule is a phosphoerythronic acid that consists of D-erythronic acid bearing an O-phospho substituent at position 3. It derives from a D-erythronic acid.
IUPAC name: (2R,3R)-2,4-dihydroxy-3-phosphonooxybutanoic acid
SMILES: O=C(O)[C@H](O)[C@@H](CO)OP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C4H9O8P/c5-1-2(3(6)4(7)8)12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1
Topological polar surface area: 145.0
XLogP: -3.2
The molecule is the (R)-enantiomer of dihydrocamalexic acid. It is a conjugate acid of a (R)-dihydrocamalexate. It is an enantiomer of a (S)-dihydrocamalexic acid.
IUPAC name: (4R)-2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILES: O=C(O)[C@@H]1CSC(c2c[nH]c3ccccc23)=N1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][S][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][=C]
InChI: InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/t10-/m0/s1
Topological polar surface area: 90.8
XLogP: 1.9
The molecule is an organophosphate oxoanion that is the conjugate base of 3',5'-cyclic AMP arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3',5'-cyclic AMP.
IUPAC name: (4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O]
InChI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 158.0
XLogP: -2.6
The molecule is an ammonium ion that is the conjugate acid of (S)-1,2-distearoylphosphatidylethanolamine, arising from protonation of the amino group. It is a conjugate acid of a (S)-1,2-distearoylphosphatidylethanolamine.
IUPAC name: 2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylazanium
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCC[NH3+])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][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][NH3+1][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/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1/t39-/m0/s1
Topological polar surface area: 136.0
XLogP: 12.4
The molecule is the conjugate base of 3-(imidazol-5-yl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-(imidazol-5-yl)pyruvic acid.
IUPAC name: 3-(1H-imidazol-5-yl)-2-oxopropanoate
SMILES: O=C([O-])C(=O)Cc1cnc[nH]1
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)/p-1
Topological polar surface area: 85.9
XLogP: 0.1
The molecule is a 6-isopentenylaminopurine in which has the isopentenyl double bond is located between the 2 and 3 positions of the isopentenyl group. It has a role as a cytokinin.
IUPAC name: N-(3-methylbut-2-enyl)-7H-purin-6-amine
SMILES: CC(C)=CCNc1nc[nH]c2ncnc1-2
SELFIES: [C][C][Branch1][C][C][=C][C][N][C][N][=C][NH1][C][=N][C][=N][C][=Ring1][=Branch2][Ring1][Branch1]
InChI: InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)
Topological polar surface area: 66.5
XLogP: 2.1
The molecule is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 10.
IUPAC name: (6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILES: CC(C)=CCc1c(O)ccc2c1O[C@H]1c3ccc(O)cc3OC[C@@H]21
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=C][Ring1][O]
InChI: InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1
Topological polar surface area: 58.9
XLogP: 4.2
The molecule is a bisphosphoglyceric acid that is glyceric acid carrying two phospho substituents at positions 2 and 3. It has a role as a human metabolite. It is a tetronic acid derivative and a bisphosphoglyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 2,3-bisphosphoglycerate.
IUPAC name: 2,3-diphosphonooxypropanoic acid
SMILES: O=C(O)C(COP(=O)(O)O)OP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)
Topological polar surface area: 171.0
XLogP: -3.7
The molecule is a diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a cyclic ether, an organic heterotricyclic compound and a secondary alcohol.
IUPAC name: [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
SMILES: C=C/C(C)=C/C[C@]1(C)[C@H]2C[C@@H](OC(=O)C(C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](O)C[C@@H]1C
SELFIES: [C][=C][/C][Branch1][C][C][=C][/C][C@][Branch1][C][C][C@H1][C][C@@H1][Branch1][N][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][=C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring1][=N][Ring2][Ring1][Branch2][C@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][=C][C]
InChI: InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,11,14,17-18,21,23-24,26-27,32H,1,10,12-13,15H2,2-8H3/b16-11+/t17?,18-,21-,23+,24+,26+,27-,28-,29-/m0/s1
Topological polar surface area: 108.0
XLogP: 5.0
The molecule is the pentahydrate of copper(2+) sulfate. A bright blue crystalline solid. It is a hydrate and a metal sulfate. It contains a copper(II) sulfate.
IUPAC name: copper;sulfate;pentahydrate
SMILES: O.O.O.O.O.O=S(=O)([O-])[O-].[Cu+2]
SELFIES: [O].[O].[O].[O].[O].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Cu+2]
InChI: InChI=1S/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2
Topological polar surface area: 93.6
The molecule is a C19-gibberellin, initially identified in Pyrus communis. It differs from gibberellin A1 in the absence of OH groups at C-2 and -7 and the presence of a beta-OH at C-9 (all gibbane numbering). It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
IUPAC name: (1R,2R,5R,7R,8R,9S,10R,11R)-7-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILES: C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O
SELFIES: [C][=C][C@@H1][C][C][C@H1][C@@][C][C][C][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch2][C@H1][Ring1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@][Ring1][S][Branch1][Branch1][C][Ring2][Ring1][Ring2][C@@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C19H24O5/c1-9-10-4-5-11-18(8-10,14(9)20)12(15(21)22)13-17(2)6-3-7-19(11,13)24-16(17)23/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18-,19-/m1/s1
Topological polar surface area: 83.8
XLogP: 1.4
The molecule is an ortho-fused bicyclic hydrocarbon that is 1,2-dihydronaphthalene substituted by methyl groups at positions 1, 1 and 5 respectively. It has a role as a metabolite. It is an ortho-fused bicyclic hydrocarbon and a member of dihydronaphthalenes. It derives from a hydride of a 1,2-dihydronaphthalene.
IUPAC name: 1,1,5-trimethyl-2H-naphthalene
SMILES: Cc1cccc2c1C=CCC2(C)C
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][C][Ring1][=Branch1][Branch1][C][C][C]
InChI: InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3
Topological polar surface area: 0.0
XLogP: 4.2
The molecule is a carbobicyclic compound that is 2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol which carries a methyl, methyl and prop-1-en-2-yl groups at positions 4, 4a, and 6, respectively. It is an eremophilane sesquiterpenoid, an olefinic compound, a secondary allylic alcohol and a member of octahydronaphthalenes.
IUPAC name: 4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILES: C=C(C)C1CCC2=CC(O)CC(C)C2(C)C1
SELFIES: [C][=C][Branch1][C][C][C][C][C][C][=C][C][Branch1][C][O][C][C][Branch1][C][C][C][Ring1][Branch2][Branch1][C][C][C][Ring1][=N]
InChI: InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3
Topological polar surface area: 20.2
XLogP: 3.9
The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, alpha-D-galactopyranose and beta-D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Galp-(1->4)-beta-D-Galp.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16+,17+,18-,19+,20-/m1/s1
Topological polar surface area: 278.0
XLogP: -6.3
The molecule is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0). It is a conjugate acid of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)(2-).
IUPAC name: [(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxymethyl]oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](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][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][#Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][O][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@H1][Branch1][C][O][C@@H1][Ring2][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/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(65)61(78)63-42(43(64)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-83-89(79,80)88-60-56(76)52(72)51(71)55(75)59(60)86-62-57(77)47(67)46(66)45(85-62)41-84-90(81,82)87-58-53(73)49(69)48(68)50(70)54(58)74/h42-60,62,64-77H,3-41H2,1-2H3,(H,63,78)(H,79,80)(H,81,82)/t42-,43+,44?,45+,46+,47-,48?,49-,50+,51+,52+,53+,54+,55-,56+,57-,58?,59+,60+,62?/m0/s1
Topological polar surface area: 442.0
XLogP: 8.3
The molecule is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/24:0). It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
IUPAC name: N-[(E,2S,3R)-1-[(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]oxy-3-hydroxyoctadec-4-en-2-yl]tetracosanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[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)N=C(O)CCCCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][S][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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C60H113NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)51(69)56(46(40-63)76-58)79-60-55(73)52(70)57(47(41-64)77-60)78-59-53(71)50(68)49(67)45(39-62)75-59/h35,37,43-47,49-60,62-65,67-73H,3-34,36,38-42H2,1-2H3,(H,61,66)/b37-35+/t43-,44+,45+,46+,47+,49-,50-,51+,52+,53+,54+,55+,56+,57-,58+,59+,60-/m0/s1
Topological polar surface area: 307.0
XLogP: 11.3
The molecule is a long-chain fatty acid that is behenic (docosanoic) acid substituted at position 2 by a hydroxy group. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a long-chain fatty acid. It derives from a docosanoic acid. It is a conjugate acid of a 2-hydroxybehenate.
IUPAC name: 2-hydroxydocosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=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][O]
InChI: InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)
Topological polar surface area: 57.5
XLogP: 9.6