introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the anhydrous form of the bromide salt of ipratropium. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma. It has a role as a bronchodilator agent, a muscarinic antagonist and an antispasmodic drug. It contains an ipratropium.
IUPAC name: [(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide
SMILES: CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-]
SELFIES: [C][C][Branch1][C][C][N+1][Branch1][C][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1].[Br-1]
InChI: InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18?,19?,21?;
Topological polar surface area: 46.5
The molecule is a member of the class of cortistatins that is substituted by hydroxy groups at positions 1 and 2, a dimethylamino group at the 3alpha position and an isoquinolin-7-yl group at the 17 position, with double bonds at the 9-11 and 10-19 positions (the 1R,2R,17beta enantiomer). It is a member of cortistatins, a diol and a secondary alcohol.
IUPAC name: (1S,2R,5S,6R,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
SMILES: CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]24)C=C3[C@@H](O)[C@@H]1O
SELFIES: [C][N][Branch1][C][C][C@H1][C][C@@][C][C][C@@][Branch1][Ring2][O][Ring1][Branch1][C][=Branch2][Ring1][S][=C][C][C@][Branch1][C][C][C@@H1][Branch1][#C][C][=C][C][=C][C][=C][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C@H1][Ring1][S][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch2][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1
Topological polar surface area: 65.8
XLogP: 2.7
The molecule is a polyprenyl glycosyl phosphate consisting of N,N'-diacetyl-alpha-D-bacillosamine linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of a N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-).
IUPAC name: [(2R,3R,4S,5S,6R)-3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](C)[C@@H](N=C(C)O)[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring1][N][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C65H108N2O11P2/c1-48(2)26-16-27-49(3)28-17-29-50(4)30-18-31-51(5)32-19-33-52(6)34-20-35-53(7)36-21-37-54(8)38-22-39-55(9)40-23-41-56(10)42-24-43-57(11)44-25-45-58(12)46-47-75-79(71,72)78-80(73,74)77-65-63(67-61(15)69)64(70)62(59(13)76-65)66-60(14)68/h26,28,30,32,34,36,38,40,42,44,46,59,62-65,70H,16-25,27,29,31,33,35,37,39,41,43,45,47H2,1-15H3,(H,66,68)(H,67,69)(H,71,72)(H,73,74)/b49-28+,50-30+,51-32+,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-,58-46-/t59-,62-,63-,64+,65-/m1/s1
Topological polar surface area: 190.0
XLogP: 16.3
The molecule is a naphtho-gamma-pyrone that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2, a methoxy substituent at position 6 and three hydroxy substituents at positions 2, 5 and 8. It has a role as an Aspergillus metabolite and a marine metabolite. It is a naphtho-gamma-pyrone, a cyclic hemiketal, a member of phenols, an aromatic ether and a heptaketide.
IUPAC name: 2,5,8-trihydroxy-6-methoxy-2-methyl-3H-benzo[g]chromen-4-one
SMILES: COc1cc(O)cc2cc3c(c(O)c12)C(=O)CC(C)(O)O3
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][O][=C][Ring1][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][O][O][Ring1][N]
InChI: InChI=1S/C15H14O6/c1-15(19)6-9(17)13-11(21-15)4-7-3-8(16)5-10(20-2)12(7)14(13)18/h3-5,16,18-19H,6H2,1-2H3
Topological polar surface area: 96.2
XLogP: 2.1
The molecule is a dodecanoate ester obtained by formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-3,4-dihydroquinolin-1(2H)-yl]methanol. A prodrug for aripiprazole, it is used for treatment of schizophrenia. It has a role as a H1-receptor antagonist, a second generation antipsychotic, a serotonergic agonist and a prodrug. It is a dodecanoate ester, a quinolone, a dichlorobenzene, a N-arylpiperazine, a N-alkylpiperazine, an aromatic ether and a delta-lactam.
IUPAC name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl dodecanoate
SMILES: CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][N][O][C][C][C][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=C]
InChI: InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3
Topological polar surface area: 62.3
XLogP: 10.0
The molecule is an omega-hydroxy fatty acid anion that is the conjugate base of 20-HETrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 20-HETrE.
IUPAC name: (5Z,8Z,11Z)-20-hydroxyicosa-5,8,11-trienoate
SMILES: O=C([O-])CCC/C=C\C/C=C\C/C=C\CCCCCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C20H34O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6,10,12,21H,2,5,7-9,11,13-19H2,(H,22,23)/p-1/b3-1-,6-4-,12-10-
Topological polar surface area: 60.4
XLogP: 6.0
The molecule is a docosanoid anion that is the conjugate base of 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoic acid.
IUPAC name: (7Z,9E,11E,14S,16Z,19Z)-13,14-dihydroxydocosa-7,9,11,16,19-pentaenoate
SMILES: CC/C=C\C/C=C\C[C@H](O)C(O)/C=C/C=C/C=C\CCCCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C@H1][Branch1][C][O][C][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9,11-12,14-15,18,20-21,23-24H,2,5,8,10,13,16-17,19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,12-9+,14-11-,18-15+/t20-,21?/m0/s1
Topological polar surface area: 80.6
XLogP: 5.3
The molecule is a tetrasaccharide derivative composed of four arabinofuranose residues in a beta(1->2), alpha(1->5) and alpha(1->5) linear sequence (with alpha-configuration at the reducing end), to the arabinofuranose residue at the non-reducing end is linked (3P->5) a 1D-myo-inositol 5-phosphate moiety. It derives from a myo-inositol.
IUPAC name: [(2R,3S,4S,5S)-5-[(2S,3S,4R,5R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: O=P(O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H]1O)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch2][=Branch1][C][O][C][C@H1][O][C@@H1][Branch2][Ring2][P][O][C@@H1][C@@H1][Branch2][Ring1][S][O][C][C@H1][O][C@H1][Branch1][P][O][C][C@H1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][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]
InChI: InChI=1S/C26H45O25P/c27-1-5-12(31)22(26(47-5)44-3-7-10(29)19(38)24(48-7)43-2-6-9(28)18(37)23(40)46-6)50-25-20(39)11(30)8(49-25)4-45-52(41,42)51-21-16(35)14(33)13(32)15(34)17(21)36/h5-40H,1-4H2,(H,41,42)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14-,15+,16+,17+,18+,19+,20+,21?,22+,23+,24+,25+,26+/m1/s1
Topological polar surface area: 404.0
XLogP: -10.4
The molecule is a palmitate ester resulting from the formal condensation of palmitic acid with dodecan-1-ol. It is A wax ester synthesised by retinal pigment epithelial membranes. It has a role as a metabolite. It is a wax ester and a hexadecanoate ester. It derives from a dodecan-1-ol.
IUPAC name: dodecyl hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28(29)30-27-25-23-21-19-14-12-10-8-6-4-2/h3-27H2,1-2H3
Topological polar surface area: 26.3
XLogP: 13.0
The molecule is an organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate base of a N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol.
IUPAC name: [(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][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-1]
InChI: InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61+,62-,63-/m1/s1
Topological polar surface area: 207.0
XLogP: 15.7
The molecule is an aromatic amide obtained by formal condensation of the carboxy group of chloroacetic acid with the amnio group of 2-ethyl-6-methylaniline. It is an aromatic amide and an organochlorine compound. It derives from a chloroacetic acid.
IUPAC name: 2-chloro-N-(2-ethyl-6-methylphenyl)acetamide
SMILES: CCc1cccc(C)c1N=C(O)CCl
SELFIES: [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C][Cl]
InChI: InChI=1S/C11H14ClNO/c1-3-9-6-4-5-8(2)11(9)13-10(14)7-12/h4-6H,3,7H2,1-2H3,(H,13,14)
Topological polar surface area: 29.1
XLogP: 2.0
The molecule is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene alkaloid, an organic heterotetracyclic compound, an oxaspiro compound and a pyridine alkaloid.
IUPAC name: [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-5,6-dihydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate
SMILES: CC1=CCC[C@H]2[C@@]1(C)[C@@H](O)[C@H](O)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C
SELFIES: [C][C][=C][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@][Branch1][C][C][O][C@@][Branch1][#Branch2][C][O][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@][Ring2][Ring1][N][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C26H33NO7/c1-15-7-5-9-17-23(15,2)20(29)21(30)25(4)24(17,3)18(11-26(34-25)12-19(28)32-14-26)33-22(31)16-8-6-10-27-13-16/h6-8,10,13,17-18,20-21,29-30H,5,9,11-12,14H2,1-4H3/t17-,18-,20-,21-,23-,24-,25-,26-/m0/s1
Topological polar surface area: 115.0
XLogP: 1.9
The molecule is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-4-(methylammonio)-2,3,4,6-tetradeoxy-alpha-D-glucose(1-).
IUPAC name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl] hydrogen phosphate
SMILES: CN[C@H]1CC[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(O)nc3=O)C[C@@H]2O)O[C@@H]1C
SELFIES: [C][N][C@H1][C][C][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][O][C@@H1][Ring2][Ring1][#C][C]
InChI: InChI=1S/C17H29N3O12P2/c1-9-7-20(17(23)19-16(9)22)14-6-12(21)13(30-14)8-28-33(24,25)32-34(26,27)31-15-5-4-11(18-3)10(2)29-15/h7,10-15,18,21H,4-6,8H2,1-3H3,(H,24,25)(H,26,27)(H,19,22,23)/t10-,11+,12+,13-,14-,15-/m1/s1
Topological polar surface area: 202.0
XLogP: -4.9
The molecule is a 2'-deoxyadenosine phosphate having a monophosphate group located at the 3'-position. It is a 2'-deoxyadenosine phosphate and a purine 2'-deoxyribonucleoside 3'-monophosphate.
IUPAC name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](CO)O1
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][N]
InChI: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)20-7)21-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
Topological polar surface area: 166.0
XLogP: -2.0
The molecule is dianion of alpha-L-galactose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an alpha-L-galactose 1-phosphate. It is an enantiomer of an alpha-D-galactose 1-phosphate(2-).
IUPAC name: [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: O=P([O-])([O-])O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][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/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m0/s1
Topological polar surface area: 163.0
XLogP: -4.0
The molecule is a butyrate ester resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of butyric acid. It is a butyrate ester and a C-nitro compound. It derives from a 4-nitrophenol.
IUPAC name: (4-nitrophenyl) butanoate
SMILES: CCCC(=O)Oc1ccc([N+](=O)[O-])cc1
SELFIES: [C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C10H11NO4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h4-7H,2-3H2,1H3
Topological polar surface area: 72.1
XLogP: 2.3
The molecule is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing an additional hydroxy substituent at the 3alpha-position. It has a role as a plant metabolite.
IUPAC name: (2R,4aS,4bR,7S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol
SMILES: C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2CC1
SELFIES: [C][=C][C@@][Branch1][C][C][C][=C][C][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@@][Ring1][=Branch2][Branch1][C][C][C@@H1][Ring1][=C][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,13,15-17,21H,1,7-12H2,2-5H3/t15-,16-,17-,19-,20+/m1/s1
Topological polar surface area: 20.2
XLogP: 5.5
The molecule is a mannosylated ceramide phosphoinositol compound having a hexacosanyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long chain base, and hydroxylation at C-2 of the very long chain fatty acid. It derives from an Ins-1-P-Cer(t18:0/2-OH-26:0).
IUPAC name: [(2S,3S)-3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC
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][Ring1][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][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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C58H114NO18P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-45(62)57(71)59-43(47(63)44(61)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)42-74-78(72,73)77-56-53(69)51(67)50(66)52(68)55(56)76-58-54(70)49(65)48(64)46(41-60)75-58/h43-56,58,60-70H,3-42H2,1-2H3,(H,59,71)(H,72,73)/t43-,44?,45?,46+,47-,48+,49-,50+,51+,52-,53+,54-,55+,56+,58?/m0/s1
Topological polar surface area: 326.0
XLogP: 12.6
The molecule is the 4-isomer of oxoproline. It has a role as a metabolite. It is a conjugate acid of a 4-oxoprolinate. It is a tautomer of a 4-oxoproline zwitterion.
IUPAC name: 4-oxopyrrolidine-2-carboxylic acid
SMILES: O=C1CNC(C(=O)O)C1
SELFIES: [O][=C][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2]
InChI: InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)
Topological polar surface area: 66.4
XLogP: -3.3
The molecule is a monocarboxylic acid anion that is the conjugate base of N-(indol-3-ylacetyl)glutamine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite. It is a conjugate base of a N-(indol-3-ylacetyl)glutamine.
IUPAC name: 5-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]-5-oxopentanoate
SMILES: N=C([O-])CCC(N=C(O)Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [N][=C][Branch1][C][O-1][C][C][C][Branch2][Ring1][Ring2][N][=C][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)/p-1
Topological polar surface area: 128.0
XLogP: 0.6
The molecule is a cyclic tetrapyrrole anion that is the conjuagte base of epoxypheophorbide a. Major microspecies at pH 7.3 (according to Marvin v. 6.2.0). It is a conjugate base of an epoxypheophorbide a. It is a conjugate acid of an epoxypheophorbide a(2-).
IUPAC name: 3-[(8Z,17S,18S,19Z)-23-ethenyl-6-ethyl-13-hydroxy-14-methoxycarbonyl-5,18,22,26-tetramethyl-2-oxa-10,24,25,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.011,15]heptacosa-4,6,8,11(15),12(26),13,16(25),19,21(24),22-decaen-17-yl]propanoate
SMILES: C=CC1=C(C)C2=NC13OC3c1[nH]c(c(CC)c1C)/C=c1\[nH]c3c(c1C)C(O)=C(C(=O)OC)C=3C1=N/C(=C\2)[C@@H](C)[C@@H]1CCC(=O)[O-]
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=N][C][Ring1][=Branch1][O][C][Ring1][Ring1][C][NH1][C][=Branch1][#Branch2][=C][Branch1][Ring1][C][C][C][=Ring1][#Branch1][C][/C][=C][\NH1][C][C][=Branch1][Branch1][=C][Ring1][Branch1][C][C][Branch1][C][O][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Ring1][N][C][=N][/C][=Branch1][Branch1][=C][-\Ring2][Ring1][S][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C35H36N4O6/c1-8-18-15(4)29-33-35(45-33)20(9-2)16(5)23(39-35)12-21-14(3)19(10-11-25(40)41)30(36-21)27-28(34(43)44-7)32(42)26-17(6)22(37-31(26)27)13-24(18)38-29/h9,12-14,19,33,37-38,42H,2,8,10-11H2,1,3-7H3,(H,40,41)/p-1/b21-12-,22-13-/t14-,19-,33?,35?/m0/s1
Topological polar surface area: 152.0
XLogP: 3.2
The molecule is an organosulfonic acid obtained by formal hydrosulfonation across the 2 and 3 positions of menadione. It derives from a menadione. It is a conjugate acid of a menadione sulfonate.
IUPAC name: 2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonic acid
SMILES: CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O
SELFIES: [C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O]
InChI: InChI=1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)
Topological polar surface area: 96.9
XLogP: 0.9
The molecule is a member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1, 2 and 2.
IUPAC name: 1,1,2,2-tetrachloroethane
SMILES: ClC(Cl)C(Cl)Cl
SELFIES: [Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Cl]
InChI: InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H
Topological polar surface area: 0.0
XLogP: 2.4
The molecule is an EET obtained by formal epoxidation of the 14,15-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 14,15-EET(1-).
IUPAC name: (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid
SMILES: CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C][O][C][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-
Topological polar surface area: 49.8
XLogP: 5.3