introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It is a potent retinoic acid receptor gamma (RARbeta) agonist that acts as an antagonist against RARalpha and RARgamma. It has a role as a retinoic acid receptor beta agonist, a retinoic acid receptor gamma antagonist, a retinoic acid receptor alpha antagonist and a teratogenic agent. It is a member of dihydronaphthalenes, a member of benzoic acids and a stilbenoid.
IUPAC name: 4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid
SMILES: CC1(C)CC=C(c2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21
SELFIES: [C][C][Branch1][C][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][C][=C][Ring1][P][Ring2][Ring1][N]
InChI: InChI=1S/C27H24O2/c1-27(2)17-16-23(21-6-4-3-5-7-21)24-18-20(12-15-25(24)27)9-8-19-10-13-22(14-11-19)26(28)29/h3-16,18H,17H2,1-2H3,(H,28,29)/b9-8+
Topological polar surface area: 37.3
XLogP: 6.9
The molecule is a glycosylglucose derivative that is beta-lactose bearing two sulfo substituents at position 3 of the galactosyl residue and position 6 of the glucose. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate. It derives from a beta-lactose.
IUPAC name: [(2R,3S,4R,5R,6R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES: O=S(=O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C12H22O17S2/c13-1-3-5(14)10(29-31(22,23)24)8(17)12(27-3)28-9-4(2-25-30(19,20)21)26-11(18)7(16)6(9)15/h3-18H,1-2H2,(H,19,20,21)(H,22,23,24)/t3-,4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1
Topological polar surface area: 293.0
XLogP: -5.5
The molecule is a branched amino pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. The oligosaccharide of ganglioside GM1. It has a role as an epitope.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch1][C][O][C@@H1][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][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][O][C@@H1][Ring2][Ring2][Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][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/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-30(17)19(49)12(48)4-40)68-31-26(56)35(64-27-15(7-43)60-32(57)24(54)23(27)53)63-16(8-44)28(31)65-33-18(39-10(2)46)29(21(51)14(6-42)61-33)66-34-25(55)22(52)20(50)13(5-41)62-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,37-/m0/s1
Topological polar surface area: 502.0
XLogP: -10.9
The molecule is a prednisolone compound having an alpha-chloro substituent at the 7-position, an alpha-methyl substituent at the 16-position and O-propanoyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug. It is a 20-oxo steroid, an 11beta-hydroxy steroid, a glucocorticoid, a steroid ester, a propanoate ester, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a prednisolone.
IUPAC name: [2-[(7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILES: CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl
SELFIES: [C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][C][C@H1][C@H1][C@H1][Branch1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][#Branch1][Ring1][S][C][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][Branch2][C][C@H1][Ring1][P][Cl]
InChI: InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1
Topological polar surface area: 107.0
XLogP: 3.2
The molecule is a monosaccharide derivative that is N-acetyl-beta-D-galactosamine in which the anomeric hydroxy group is replaced by a methylseleno group. It has a role as a human xenobiotic metabolite. It is an organoselenium compound and a monosaccharide derivative. It derives from a methyl N-acetyl-beta-D-galactosaminide.
IUPAC name: N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylselanyloxan-3-yl]acetamide
SMILES: C[Se][C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][Se][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C9H17NO5Se/c1-4(12)10-6-8(14)7(13)5(3-11)15-9(6)16-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9+/m1/s1
Topological polar surface area: 99.0
The molecule is a methyl-branched fatty acid that is dodecanoic acid (lauric acid) substituted by a methyl group at position 10. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a medium-chain fatty acid. It derives from a dodecanoic acid.
IUPAC name: 10-methyldodecanoic acid
SMILES: CCC(C)CCCCCCCCC(=O)O
SELFIES: [C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H26O2/c1-3-12(2)10-8-6-4-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)
Topological polar surface area: 37.3
XLogP: 5.4
The molecule is a 2-oxo monocarboxylic acid anion. It derives from a valerate. It is a conjugate base of a 5-guanidino-2-oxopentanoic acid.
IUPAC name: 5-(diaminomethylideneamino)-2-oxopentanoate
SMILES: N=C(N)NCCCC(=O)C(=O)[O-]
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)/p-1
Topological polar surface area: 122.0
XLogP: -0.9
The molecule is a tetracyclic triterpenoid isolated from Schisandra and Kadsura longipedunculata. It has been shown to exhibit inhibitory activity against HIV protease. It has a role as a metabolite and a HIV protease inhibitor. It is a tetracyclic triterpenoid and a delta-lactone.
IUPAC name: (9R,13R,16R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
SMILES: CC1=CC[C@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)CC[C@]23C)OC1=O
SELFIES: [C][C][=C][C][C@H1][Branch2][Branch1][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][Ring1][#C][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C][O][C][Ring2][Ring1][S][=O]
InChI: InChI=1S/C30H40O4/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)34-28(23,3)4)17-21(24)13-15-29(22,30)5/h7-8,12,17,19,22-23,25H,9-11,13-16H2,1-6H3/t19-,22+,23+,25+,29+,30-/m0/s1
Topological polar surface area: 52.6
XLogP: 6.3
The molecule is a sphingomyelin 44:0 in which the N-acyl group and sphingoid base are specified as hexacosanoyl and sphinganine respectively. It has a role as a mouse metabolite. It is a sphingomyelin 44:0 and a N-acylsphinganine-1-phosphocholine.
IUPAC name: [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[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][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C49H101N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h47-48,52H,6-46H2,1-5H3,(H-,50,53,54,55)/t47-,48+/m0/s1
Topological polar surface area: 108.0
XLogP: 18.2
The molecule is an acyl-CoA(4-) that is the tetraanion of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2R,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C[C@H](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)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@H1][Branch2][Ring2][S][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][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/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
Topological polar surface area: 461.0
XLogP: -0.5
The molecule is an organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of 1,4-naphthoquinone. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is an organic heteropentacyclic compound, a cyclic hemiketal and a member of p-quinones. It derives from a 1,4-naphthoquinone.
IUPAC name: (1S,13R,16S,20S)-13-hydroxy-1,16-dimethyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9-tetraene-5,8,12-trione
SMILES: C[C@@]12CCC[C@]3(C)c4cc5c(cc4C(=O)[C@](O)(OC1)[C@H]23)C(=O)C=CC5=O
SELFIES: [C][C@@][C][C][C][C@][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@][Branch1][C][O][Branch1][=Branch1][O][C][Ring2][Ring1][C][C@H1][Ring2][Ring1][Ring1][Ring1][#C][C][=Branch1][C][=O][C][=C][C][Ring1][S][=O]
InChI: InChI=1S/C21H20O5/c1-19-6-3-7-20(2)14-9-12-11(15(22)4-5-16(12)23)8-13(14)17(24)21(25,18(19)20)26-10-19/h4-5,8-9,18,25H,3,6-7,10H2,1-2H3/t18-,19-,20-,21+/m1/s1
Topological polar surface area: 80.7
XLogP: 2.6
The molecule is an iminium ion obtained by protonation of the imino group of magenta II free base. It is a conjugate acid of a magenta II free base.
IUPAC name: [(4E)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium
SMILES: CC1=C/C(=C(\c2ccc([NH3+])cc2)c2ccc(N)c(C)c2)C=CC1=N
SELFIES: [C][C][=C][/C][=Branch2][Ring1][=N][=C][Branch1][N][\C][=C][C][=C][Branch1][C][NH3+1][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][=Branch1][=N]
InChI: InChI=1S/C21H21N3/c1-13-11-16(5-9-19(13)23)21(15-3-7-18(22)8-4-15)17-6-10-20(24)14(2)12-17/h3-12,23H,22,24H2,1-2H3/p+1/b21-16+,23-19?
Topological polar surface area: 77.6
XLogP: 4.0
The molecule is a disaccharide comprising a D-glycero-alpha-D-talo-oct-2-ulosonyl unit in (2->4) linkage with 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonic acid; it forms part of the core structure of bacterial lipopolysaccharides.
IUPAC name: (2R,3S,4S,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@]1(O[C@@H]2C[C@](O)(C(=O)O)O[C@H]([C@H](O)CO)[C@@H]2O)O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@][Branch2][Ring1][=N][O][C@@H1][C][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C16H26O16/c17-2-4(19)10-7(21)6(1-15(29,31-10)13(25)26)30-16(14(27)28)12(24)9(23)8(22)11(32-16)5(20)3-18/h4-12,17-24,29H,1-3H2,(H,25,26)(H,27,28)/t4-,5-,6-,7-,8-,9+,10-,11-,12+,15-,16-/m1/s1
Topological polar surface area: 284.0
XLogP: -5.1
The molecule is a nitro fatty acid that is (9E)-octadec-9-enoic (elaidic) acid substituted by a nitro group at position 9. It has a role as a human metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid and a nitro fatty acid. It derives from an elaidic acid.
IUPAC name: (E)-9-nitrooctadec-9-enoic acid
SMILES: CCCCCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][Branch1][=N][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
Topological polar surface area: 83.1
XLogP: 6.7
The molecule is a pyridinecarboxamide that is nicotinamide in which one of the amide hydrogens is substituted by a methyl group. It has a role as a metabolite. It derives from a nicotinamide.
IUPAC name: N-methylpyridine-3-carboxamide
SMILES: CN=C(O)c1cccnc1
SELFIES: [C][N][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
Topological polar surface area: 42.0
XLogP: 0.0
The molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and pyrrolidin-1-yl groups, respectively. It is a member of quinazolines, a member of pyrrolidines and a member of pyridines.
IUPAC name: 2-pyridin-4-yl-4-pyrrolidin-1-ylquinazoline
SMILES: c1ccc2c(N3CCCC3)nc(-c3ccncc3)nc2c1
SELFIES: [C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C17H16N4/c1-2-6-15-14(5-1)17(21-11-3-4-12-21)20-16(19-15)13-7-9-18-10-8-13/h1-2,5-10H,3-4,11-12H2
Topological polar surface area: 41.9
XLogP: 3.4
The molecule is the conjugate acid of (S)-3'-hydroxy-N-methylcoclaurine; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-3'-hydroxy-N-methylcoclaurine.
IUPAC name: 4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]benzene-1,2-diol
SMILES: COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(O)c1)[NH+](C)CC2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][NH1+1][Branch1][C][C][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/p+1/t14-/m0/s1
Topological polar surface area: 74.4
XLogP: 2.7
The molecule is a methyl-branched fatty acid that is triacontanoic acid (melissic acid) substituted by a methyl group at position 28. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from a triacontanoic acid.
IUPAC name: 28-methyltriacontanoic acid
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][Branch1][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/C31H62O2/c1-3-30(2)28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)33/h30H,3-29H2,1-2H3,(H,32,33)
Topological polar surface area: 37.3
XLogP: 15.0
The molecule is an amidoalkyl phosphate that is the 4-phosphate derivative of (R)-pantothenic acid. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a (R)-pantothenic acid. It is a conjugate acid of a (R)-4'-phosphopantothenate(1-).
IUPAC name: 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoic acid
SMILES: CC(C)(COP(=O)(O)O)[C@@H](O)C(O)=NCCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1
Topological polar surface area: 153.0
XLogP: -2.2
The molecule is a D-alpha-amino acid zwitterion that is D-lysopine arising from transfer of two protons from the carboxy to the amino groups; the major species at pH 7.3. It is a tautomer of a D-lysopine.
IUPAC name: (2S)-6-azaniumyl-2-[[(1R)-1-carboxylatoethyl]azaniumyl]hexanoate
SMILES: C[C@@H](N[C@@H](CCCCN)C(=O)O)C(=O)O
SELFIES: [C][C@@H1][Branch1][#C][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1
Topological polar surface area: 125.0
XLogP: -3.7
The molecule is a halide anion and a monoatomic iodine. It has a role as a human metabolite. It is a conjugate base of a hydrogen iodide.
IUPAC name: iodide
SMILES: [I-]
SELFIES: [I-1]
InChI: InChI=1S/HI/h1H/p-1
Topological polar surface area: 0.0
XLogP: 0.9
The molecule is a thirty-two membered mycolic acid consisting of 3-hydroxystearic acid having a tetradecyl group at the 2-position. It is a mycolic acid and a 3-hydroxy fatty acid.
IUPAC name: 3-hydroxy-2-tetradecyloctadecanoic acid
SMILES: CCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,33H,3-29H2,1-2H3,(H,34,35)
Topological polar surface area: 57.5
XLogP: 14.3
The molecule is a C18, long straight-chain monounsaturated fatty acid anion; and the conjugate base of oleic acid, arising from deprotonation of the carboxylic acid group. It has a role as an Escherichia coli metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an oleic acid.
IUPAC name: (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)[O-]
SELFIES: [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/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9-
Topological polar surface area: 40.1
XLogP: 7.9
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z)-henicosapentaenoic acid with the hydroxy group of ethanol.
IUPAC name: ethyl (4Z,7Z,10Z,13Z,16Z)-henicosa-4,7,10,13,16-pentaenoate
SMILES: CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC
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][O][C][C]
InChI: InChI=1S/C23H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-4-2/h7-8,10-11,13-14,16-17,19-20H,3-6,9,12,15,18,21-22H2,1-2H3/b8-7-,11-10-,14-13-,17-16-,20-19-
Topological polar surface area: 26.3
XLogP: 7.0
The molecule is a lignan that is (+)-lyoniresinol substituted by a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the root barks of Stemmadenia minima and Lycium chinense, it exhibits antimicrobial activities. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a beta-D-glucoside, a dimethoxybenzene, a lignan, a primary alcohol, a monosaccharide derivative, a polyphenol and a member of tetralins. It derives from a (+)-lyoniresinol.
IUPAC name: (2R,3R,4S,5S,6R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][Ring1][C@H1][C][=C][Branch1][S][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][C][C@@H1][Branch1][Ring1][C][O][C@@H1][Ring1][P][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][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15-,19+,20+,23+,25-,26+,28+/m0/s1
Topological polar surface area: 197.0
XLogP: 0.4
The molecule is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of petroselinic acid. The major species at pH 7.3. It is a long-chain fatty acid anion, an unsaturated fatty acid anion and an octadecenoate. It is a conjugate base of a petroselinic acid.
IUPAC name: (Z)-octadec-6-enoate
SMILES: CCCCCCCCCCC/C=C\CCCCC(=O)[O-]
SELFIES: [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/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12-
Topological polar surface area: 40.1
XLogP: 7.9