introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tetramine that is N,N'-bis(6-aminohexyl)octane-1,8-diamine where the primary amino groups both carry 2-methoxybenzyl substituents. It has a role as a muscarinic antagonist. It is a tetramine and an aromatic ether. It is a conjugate base of a methoctramine(4+).
IUPAC name: N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine
SMILES: COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][C][C][N][C][C][C][C][C][C][C][C][N][C][C][C][C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C]
InChI: InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3
Topological polar surface area: 66.6
XLogP: 6.8
The molecule is a HOME in which the hydroxy group is located at position 10 with the double bond at position 8 (the 8E,10S-isomer). It is a conjugate acid of an (8E,10S)-10-hydroxy-8-octadecenoate.
IUPAC name: (E,10S)-10-hydroxyoctadec-8-enoic acid
SMILES: CCCCCCCC[C@H](O)/C=C/CCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+/t17-/m0/s1
Topological polar surface area: 57.5
XLogP: 5.8
The molecule is a member of indolones and a tertiary amine. It has a role as a dopamine agonist, an antiparkinson drug, a central nervous system drug and an antidyskinesia agent.
IUPAC name: 4-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one
SMILES: CCCN(CCC)CCc1cccc2c1CC(O)=N2
SELFIES: [C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][=N][Ring1][=Branch1]
InChI: InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)
Topological polar surface area: 32.299
XLogP: 2.7
The molecule is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enone, a fatty acid ester, a germacranolide and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.
IUPAC name: [(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate
SMILES: C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](O)[C@@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][C][C][/C][=C][\C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C20H28O7/c1-10(2)8-15(22)27-18-17(23)16-12(4)19(24)26-13(16)9-11(3)6-7-14(21)20(18,5)25/h6-7,10-11,13,16-18,23,25H,4,8-9H2,1-3,5H3/b7-6-/t11-,13+,16-,17-,18+,20+/m0/s1
Topological polar surface area: 110.0
XLogP: 1.8
The molecule is a member of tyramines. It has a role as a mouse metabolite. It is a conjugate base of a N-methyltyraminium.
IUPAC name: 4-[2-(methylamino)ethyl]phenol
SMILES: CNCCc1ccc(O)cc1
SELFIES: [C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
Topological polar surface area: 32.299
XLogP: 1.6
The molecule is a sulfonated xanthene dye of absorption wavelength 573 nm and emission wavelength 591 nm. It has a role as a fluorochrome.
IUPAC name: 5-(5-carboxypentylsulfamoyl)-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
SMILES: CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)O)cc3S(=O)(=O)[O-])c3ccc(N(CC)CC)cc3[o+]c2c1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=C][C][Ring1][O][=O+1][C][Ring2][Ring2][Branch1][=C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C33H41N3O8S2/c1-5-35(6-2)23-13-16-26-29(20-23)44-30-21-24(36(7-3)8-4)14-17-27(30)33(26)28-18-15-25(22-31(28)46(41,42)43)45(39,40)34-19-11-9-10-12-32(37)38/h13-18,20-22,34H,5-12,19H2,1-4H3,(H-,37,38,41,42,43)
Topological polar surface area: 173.0
XLogP: 3.0
The molecule is a hydrochloride obtained by combining (1S,2R)-tranylcypromine with one equivalent of hydrochloric acid. It contains a (1S,2R)-tranylcypromine(1+). It is an enantiomer of a (1R,2S)-tranylcypromine hydrochloride.
IUPAC name: (1S,2R)-2-phenylcyclopropan-1-amine;hydrochloride
SMILES: Cl.N[C@H]1C[C@@H]1c1ccccc1
SELFIES: [Cl].[N][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H11N.ClH/c10-9-6-8(9)7-4-2-1-3-5-7;/h1-5,8-9H,6,10H2;1H/t8-,9+;/m1./s1
Topological polar surface area: 26.0
The molecule is a member of the class of phenols that is phenol substituted by methyl groups at positions 3 and 4. It derives from a hydride of an o-xylene.
IUPAC name: 3,4-dimethylphenol
SMILES: Cc1ccc(O)cc1C
SELFIES: [C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C]
InChI: InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3
Topological polar surface area: 20.2
XLogP: 2.2
The molecule is an organic heterotricyclic compound and tetramic acid derivative isolated from a mutant strain of Saccharothrix syringae. Nocamycin E exhibits considerably lower antibacterial activity than the corresponding methyl ester, nocamycin I. It has a role as a bacterial metabolite. It is a gamma-lactam, an enol, a monocarboxylic acid, an olefinic compound, an organic heterotricyclic compound, a spiroketal and a member of tetramic acids. It is a conjugate acid of a nocamycin E(2-).
IUPAC name: (1S,2S,3R,5S,8S,9R,10R)-10-[(2R,3E,5E,7E)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylic acid
SMILES: CC(/C=C/C(O)=C1/C(=O)CN=C1O)=C\[C@@H](C)[C@H]1O[C@@]23O[C@H](C(=O)C[C@]2(C)O[C@H](C)[C@@H]3C(=O)O)[C@@H]1C
SELFIES: [C][C][Branch2][Ring1][C][/C][=C][/C][Branch1][C][O][=C][/C][=Branch1][C][=O][C][N][=C][Ring1][=Branch1][O][=C][\C@@H1][Branch1][C][C][C@H1][O][C@@][O][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C@][Ring1][#Branch1][Branch1][C][C][O][C@H1][Branch1][C][C][C@@H1][Ring1][N][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][C][C]
InChI: InChI=1S/C25H31NO9/c1-11(6-7-15(27)18-17(29)10-26-22(18)30)8-12(2)20-13(3)21-16(28)9-24(5)25(34-20,35-21)19(23(31)32)14(4)33-24/h6-8,12-14,19-21,27H,9-10H2,1-5H3,(H,26,30)(H,31,32)/b7-6+,11-8+,18-15+/t12-,13-,14-,19-,20-,21+,24+,25+/m1/s1
Topological polar surface area: 149.0
XLogP: 2.0
The molecule is an azo compound having a ({[(2-sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl moiety attached at position 2 of a multi-substituted naphthalene. It has a role as a dye. It is an azo compound, a sulfone and an organic sodium salt. It contains a remazole orange-3R(2-).
IUPAC name: disodium;6-acetamido-4-hydroxy-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
SMILES: CC([O-])=Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c2c1.[Na+].[Na+]
SELFIES: [C][C][Branch1][C][O-1][=N][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch2][Ring1][S][N][=N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][S][=C][Branch1][C][O-1][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P].[Na+1].[Na+1]
InChI: InChI=1S/C20H19N3O11S3.2Na/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33;;/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
Topological polar surface area: 257.0
The molecule is a N-acylglycinate that is the conjugate base of glycodeoxycholic acid. It has a role as a human metabolite. It is a conjugate base of a glycodeoxycholic acid.
IUPAC name: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
SMILES: C[C@H](CCC([O-])=NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch1][=C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][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][Ring2][Ring1][P][C]
InChI: InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
Topological polar surface area: 110.0
XLogP: 4.9
The molecule is a serine derivative that is L-serine in which the hydroxyl hydrogen is replaced by a ureido group. It has a role as a metabolite. It is a member of ureas, a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a L-serine. It is a tautomer of an O-ureido-L-serine zwitterion.
IUPAC name: (2S)-2-amino-3-(carbamoylamino)oxypropanoic acid
SMILES: N=C(O)NOC[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][N][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1
Topological polar surface area: 128.0
XLogP: -4.6
The molecule is a cardiolipin 72:7(2-) obtained by deprotonation of the phosphate OH groups of 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin.
IUPAC name: [3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]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](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)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][N][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][Branch2][Ring1][Branch2][C][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][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/C81H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-40,75-77,82H,5-20,24,28-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b25-21-,26-22-,27-23-,37-33-,38-34-,39-35-,40-36-/t75?,76-,77-/m1/s1
Topological polar surface area: 243.0
XLogP: 24.5
The molecule is the calcium salt of oxalic acid, which in excess in the urine may lead to formation of oxalate calculi (kidney stones). It contains an oxalate(2-).
IUPAC name: calcium;oxalate
SMILES: O=C([O-])C(=O)[O-].[Ca+2]
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][O-1].[Ca+2]
InChI: InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2
Topological polar surface area: 80.3
The molecule is a secondary alcohol that is butane substituted by a hydroxy group at position 2. It derives from a hydride of a butane.
IUPAC name: butan-2-ol
SMILES: CCC(C)O
SELFIES: [C][C][C][Branch1][C][C][O]
InChI: InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3
Topological polar surface area: 20.2
XLogP: 0.6
The molecule is a pyridinethione that is pyridine-2(1H)-thione in which the hydrogen attached to the nitrogen is replaced by a hydroxy group. It is a Zn(2+) ionophore; the zinc salt is used as an antifungal and antibacterial agent. It has a role as an ionophore. It is a pyridinethione and a monohydroxypyridine. It is a tautomer of a pyridine-2-thiol N-oxide.
IUPAC name: 1-hydroxypyridine-2-thione
SMILES: On1ccccc1=S
SELFIES: [O][N][C][=C][C][=C][C][Ring1][=Branch1][=S]
InChI: InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H
Topological polar surface area: 55.6
XLogP: 0.5
The molecule is an acyl-CoA having trans-dodec-2-enoyl as the S-acyl group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a trans-2-enoyl-CoA and a dodecenoyl-CoA. It derives from a coenzyme A and a trans-2-dodecenoic acid. It is a conjugate acid of a trans-dodec-2-enoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-dodec-2-enethioate
SMILES: CCCCCCCCC/C=C/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][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][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][O]
InChI: InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28+,32-/m1/s1
Topological polar surface area: 389.0
XLogP: -0.6
The molecule is the anion resulting from the removal of a proton from the carboxylic acid group of cefpiramide. It is a conjugate base of a cefpiramide.
IUPAC name: (6R,7R)-7-[[(2R)-2-(4-hydroxyphenyl)-2-[(6-methyl-4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: Cc1cc(=O)c(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc([O-])cc2)c[nH]1
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][Branch2][Branch1][=N][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][=Branch2][C][Branch1][C][O][=N][C@@H1][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][Ring2][Ring1][Ring2][Ring1][P][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][=C][NH1][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/p-1/t17-,18-,23-/m1/s1
Topological polar surface area: 262.0
XLogP: 0.5
The molecule is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It is a conjugate acid of an oleanolate. It derives from a hydride of an oleanane.
IUPAC name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][P][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C][C@@H1][Ring2][Ring1][O][C][Ring2][Ring1][S]
InChI: InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
Topological polar surface area: 57.5
XLogP: 7.5
The molecule is an organic anion obtained by deprotonation of the carboxy, sulfo and one of the hydroxy groups as well as protonation of the amino group of A47934; major species at pH 7.3. It is a conjugate base of an A47934.
IUPAC name: (1S,2R,19S,22R,34S,37R,40R,52R)-22-azaniumyl-5,15,43-trichloro-2,31,44,47,49-pentahydroxy-64-oxido-21,35,38,54,56,59-hexaoxo-26-sulfonatooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate
SMILES: N[C@H]1C(O)=N[C@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3N=C(O)[C@H](N=C(O)[C@@H]4N=C(O)[C@@H](N=C2O)c2cc([O-])cc(c2)Oc2cc1ccc2OS(=O)(=O)O)c1cc(Cl)c(O)c(c1)-c1c(O)cc([O-])cc1[C@H](C(=O)O)N=C3O
SELFIES: [N][C@H1][C][Branch1][C][O][=N][C@H1][C][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@@H1][Branch1][C][O][C@@H1][N][=C][Branch1][C][O][C@H1][Branch2][Branch1][#Branch2][N][=C][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][N][=C][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Ring2][Ring2][#Branch2][O][C][=C][C][Branch1][C][O-1][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=C][C][Ring2][Branch1][#Branch2][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][Branch2][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=C][Ring2][Branch1][=Branch2][O]
InChI: InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/p-2/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1
Topological polar surface area: 469.0
XLogP: 1.9
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-oxoprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-15-oxoprostaglandin E1.
IUPAC name: 7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]heptanoate
SMILES: CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][C][C][C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
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/h16-17,19,23H,2-14H2,1H3,(H,24,25)/p-1/t16-,17-,19-/m1/s1
Topological polar surface area: 94.5
XLogP: 3.8
The molecule is a 19-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid and an androstanoid. It has a role as a mouse metabolite.
IUPAC name: (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][O][C@@H1][Ring1][P][C][C][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1
Topological polar surface area: 54.4
XLogP: 1.5
The molecule is a nucleoside 5'-diphosphate(3-) arising from deprotonation of all three diphosphate OH groups of adenosine 5'-diphosphate (ADP); major species present at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate base of an ADP and an ADP(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][S][O]
InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 241.0
XLogP: -4.9
The molecule is a phosphatidylcholine O-42:2 in which the alkyl and acyl groups specified at positions 1 and 2 are icosyl and (13Z,16Z)-docosadienoyl respectively. It is a phosphatidylcholine O-42:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (13Z,16Z)-docosadienoic acid.
IUPAC name: [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][#Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,49H,6-13,15,17-19,21,23-48H2,1-5H3/b16-14-,22-20-/t49-/m1/s1
Topological polar surface area: 94.1
XLogP: 17.6
The molecule is a pentacyclic triterpenoid that is (9beta)-24-methylene-9,19-cyclolanostane which carries a hydroxy group at position 3beta. It is isolated from several plant species including Euphorbia, Epidendrum, Psychotria and Sideritis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a 3beta-hydroxy steroid. It derives from a hydride of a cycloartane.
IUPAC name: (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C
SELFIES: [C][=C][Branch2][Branch1][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@][Ring1][=Branch2][C][C@@][Ring1][=C][Ring1][Ring1][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1
Topological polar surface area: 20.2
XLogP: 10.3