introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a precorrin carboxylic acid anion that is the heptaanionic form of precorrin-6A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a precorrin-6X. It is a conjugate acid of a precorrin-6X(8-).
IUPAC name: 3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-22-ium-3-yl]propanoate
SMILES: C[C@]1(CCC(=O)[O-])C2=NC(=C1CC(=O)[O-])[C@]1(C)N/C(=C\C3=NC(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C[C@]3(C)N=C(C2)C(CCC(=O)[O-])=C3CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]1(C)CC(=O)O
SELFIES: [C][C@][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=N][C][=Branch1][#Branch2][=C][Ring1][#Branch2][C][C][=Branch1][C][=O][O-1][C@][Branch1][C][C][N][/C][=Branch2][Branch1][=C][=C][\C][=N][C][=Branch2][Ring1][#Branch1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@][Ring1][#Branch2][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][C@][Branch1][C][C][N][=C][Branch1][Branch1][C][Ring2][Ring2][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring1][N][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@][Ring2][Ring2][N][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-7/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1
Topological polar surface area: 372.0
XLogP: 3.1
The molecule is an aralkylamino compound that is histamine bearing a methyl substituent at the 2 position on the ring. It has a role as a metabolite and a histamine agonist. It is an aralkylamino compound and a member of imidazoles. It derives from a histamine.
IUPAC name: 2-(2-methyl-1H-imidazol-5-yl)ethanamine
SMILES: Cc1ncc(CCN)[nH]1
SELFIES: [C][C][=N][C][=C][Branch1][Ring2][C][C][N][NH1][Ring1][Branch2]
InChI: InChI=1S/C6H11N3/c1-5-8-4-6(9-5)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)
Topological polar surface area: 54.7
XLogP: -0.2
The molecule is a steroid lactone that is bufanolide bearing hydroxy substituents at the 3beta-, 8- and 14beta-positions, a 6beta-acetoxy group and an aromatised pyrone in place of the tetrahydropyrone moiety at the 17-position. It is a steroid lactone and an 8-hydroxy steroid. It derives from a bufanolide.
IUPAC name: [(3S,6R,8S,9R,10R,13R,14R,17R)-3,8,14-trihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILES: CC(=O)O[C@@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@@]32O)[C@@]2(C)CC[C@H](O)C=C12
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@][Branch1][C][O][C@H1][Branch2][Ring1][=C][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][C][C@@][Ring1][=N][Ring2][Ring1][C][O][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][=C][Ring2][Ring1][=N][Ring1][Branch2]
InChI: InChI=1S/C26H34O7/c1-15(27)33-20-13-25(30)21(23(2)9-6-17(28)12-19(20)23)8-10-24(3)18(7-11-26(24,25)31)16-4-5-22(29)32-14-16/h4-5,12,14,17-18,20-21,28,30-31H,6-11,13H2,1-3H3/t17-,18+,20+,21+,23-,24+,25-,26+/m0/s1
Topological polar surface area: 113.0
XLogP: 1.2
The molecule is an inositol phosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate OH groups of 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate. It is a conjugate base of a 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(13-).
IUPAC name: [(1R,2S,4R,5R)-2,4-bis[[oxido(phosphonatooxy)phosphoryl]oxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate
SMILES: O=P([O-])([O-])OC1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@H](OP(=O)([O-])OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Ring2][Ring2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-14/t1?,2-,3-,4?,5-,6+/m1/s1
Topological polar surface area: 533.0
XLogP: -13.6
The molecule is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 4-methylpentanoyl-CoA; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 4-methylpentanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(4-methylpentanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)CCC(=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][Branch1][C][C][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/C27H46N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,37-38H,5-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/t16-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 400.0
XLogP: -4.3
The molecule is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(2E,9Z,12Z,15Z,18Z)-tetracosa-2,9,12,15,18-pentaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC/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][=C][\C][/C][=C][\C][C][C][C][C][/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/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 400.0
XLogP: 2.6
The molecule is a linear amino tetrasaccharide comprising two alpha-N-glycoloylneuraminyl residues, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->6) and (1->4).
IUPAC name: (2R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][Branch2][O][C@@H1][O][C@H1][Branch2][#Branch1][Ring2][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][O][C@H1][Branch2][Branch1][Ring1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Branch1][O][Ring2][Ring2][#Branch2][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Ring2][O][C@@H1][Ring2][Branch1][#C][O]
InChI: InChI=1S/C36H59N3O29/c1-10(45)37-21-25(54)28(15(6-42)63-31(21)57)65-32-27(56)26(55)23(52)16(64-32)9-62-35(33(58)59)2-11(46)20(39-18(50)8-44)30(67-35)24(53)14(5-41)66-36(34(60)61)3-12(47)19(38-17(49)7-43)29(68-36)22(51)13(48)4-40/h11-16,19-32,40-44,46-48,51-57H,2-9H2,1H3,(H,37,45)(H,38,49)(H,39,50)(H,58,59)(H,60,61)/t11-,12-,13+,14+,15+,16+,19+,20+,21+,22+,23-,24+,25+,26-,27+,28+,29+,30+,31?,32-,35+,36+/m0/s1
Topological polar surface area: 530.0
XLogP: -11.5
The molecule is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA(5-).
IUPAC name: (Z)-6-[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]ethylsulfanyl]-6-oxohex-3-enoic acid
SMILES: CC(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)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C/C=C\CC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b4-3-/t15-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 426.0
XLogP: -5.6
The molecule is an amino-acid cation that is the conjugate acid of 3,6-diaminohexanoic acid resulting from protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of a (3R)-3,6-diaminohexanoic acid.
IUPAC name: (3R)-3,6-bis(azaniumyl)hexanoate
SMILES: N[C@H](CCC[NH3+])CC(=O)O
SELFIES: [N][C@H1][Branch1][Branch1][C][C][C][NH3+1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1
Topological polar surface area: 95.4
XLogP: -3.0
The molecule is a 3-oxo-fatty acyl-CoA arising from deprotonation of the phosphate and diphosphate functions of 3-oxodocosanoyl-CoA; principal microspecies at pH 7.3. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxodocosanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxodocosanoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][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/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 417.0
XLogP: 3.4
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of phloretic acid, arising from deprotonation of the carboxy group. It derives from a propionate. It is a conjugate base of a phloretic acid.
IUPAC name: 3-(4-hydroxyphenyl)propanoate
SMILES: O=C(O)CCc1ccc([O-])cc1
SELFIES: [O][=C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1
Topological polar surface area: 60.4
XLogP: 1.8
The molecule is a catechol bearing an additional fluoro substituent at position 3. It has a role as a bacterial xenobiotic metabolite and a fungal xenobiotic metabolite. It is a member of catechols, a member of monofluorobenzenes and a fluorophenol.
IUPAC name: 3-fluorobenzene-1,2-diol
SMILES: Oc1cccc(F)c1O
SELFIES: [O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
Topological polar surface area: 40.5
XLogP: 1.6
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is prop-2-enoic acid substituted by a 1H-imidazol-4-yl group at position 3. It is a metabolite of hidtidine. It has a role as a chromophore and a human metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a member of imidazoles. It is a conjugate acid of a urocanate.
IUPAC name: (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
SMILES: O=C(O)/C=C/c1cnc[nH]1
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
Topological polar surface area: 66.0
XLogP: 0.0
The molecule is a retinoid glucuronide anion that is the conjugate base of 1-O-all-trans-retinoyl-beta-D-glucuronide arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a 1-O-all-trans-retinoyl-beta-glucuronic acid.
IUPAC name: (2S,3S,4S,5R,6S)-6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1
SELFIES: [C][C][=C][Branch2][Ring2][#Branch2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][P]
InChI: InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/p-1/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1
Topological polar surface area: 136.0
XLogP: 5.0
The molecule is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazamox with 1 mol eq. of ammonia. It contains a (R)-imazamox(1-). It is an enantiomer of a (S)-imazamox-ammonium.
IUPAC name: azanium;5-(methoxymethyl)-2-[(4R)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]pyridine-3-carboxylate
SMILES: COCc1cnc(C2=NC(=O)[C@@](C)(C(C)C)N2)c(C(=O)O)c1.N
SELFIES: [C][O][C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1].[N]
InChI: InChI=1S/C15H19N3O4.H3N/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4;/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21);1H3/t15-;/m1./s1
Topological polar surface area: 105.0
The molecule is a sesquiterpene that consists of (1R,5R)-2-methylidenebicyclo[3.1.0]hexane having a (2R)-6-methylhept-5-en-2-yl group at position 5. It has a role as a plant metabolite.
IUPAC name: (1R,5R)-1-[(2R)-6-methylhept-5-en-2-yl]-4-methylidenebicyclo[3.1.0]hexane
SMILES: C=C1CC[C@]2([C@H](C)CCC=C(C)C)C[C@H]12
SELFIES: [C][=C][C][C][C@][Branch1][=N][C@H1][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][C][C@H1][Ring1][=C][Ring1][O]
InChI: InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m1/s1
Topological polar surface area: 0.0
XLogP: 5.1
The molecule is the L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants. It has a role as a human metabolite, a Daphnia magna metabolite, a cofactor and a water-soluble vitamin. It is a conjugate base of a L-ascorbic acid.
IUPAC name: (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate
SMILES: O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O
SELFIES: [O][=C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C][Branch1][C][O-1][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m0/s1
Topological polar surface area: 110.0
XLogP: -1.0
The molecule is an organic chloride salt that is the dichloride salt of dequalinium. It has a role as an antiseptic drug, a mitochondrial NADH:ubiquinone reductase inhibitor, an antifungal agent and an antineoplastic agent. It contains a dequalinium.
IUPAC name: 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;dichloride
SMILES: Cc1cc(=N)c2ccccc2n1CCCCCCCCCCn1c(C)cc(=N)c2ccccc21.Cl.Cl
SELFIES: [C][C][=C][C][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][C][C][C][C][C][C][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N].[Cl].[Cl]
InChI: InChI=1S/C30H38N4.2ClH/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;;/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1H
Topological polar surface area: 59.8
The molecule is a dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a neryl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. It is a dihydroxybenzoic acid, a member of resorcinols, a polyketide, a diterpenoid and a phytocannabinoid. It derives from an olivetolic acid. It is a conjugate acid of a cannabinerolate.
IUPAC name: 3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
SMILES: CCCCCc1cc(O)c(C/C=C(/C)CCC=C(C)C)c(O)c1C(=O)O
SELFIES: [C][C][C][C][C][C][=C][C][Branch1][C][O][=C][Branch1][#C][C][/C][=C][Branch1][C][/C][C][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/b16-12-
Topological polar surface area: 77.8
XLogP: 7.5
The molecule is an N-hydroxy-alpha-amino acid bearing a 5-thiahexyl substituent at the 2-position. It derives from a dihomomethionine. It is a conjugate acid of a N-hydroxydihomomethioninate.
IUPAC name: 2-(hydroxyamino)-6-methylsulfanylhexanoic acid
SMILES: CSCCCCC(NO)C(=O)O
SELFIES: [C][S][C][C][C][C][C][Branch1][Ring1][N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)
Topological polar surface area: 94.9
XLogP: -1.6
The molecule is a nitrogen oxoanion arising from deprotonation of the hydroxy group of nitroethane. It is a conjugate base of an aci-nitroethane.
IUPAC name: ethylidene(dioxido)azanium
SMILES: CC=[N+]([O-])[O-]
SELFIES: [C][C][=N+1][Branch1][C][O-1][O-1]
InChI: InChI=1S/C2H4NO2/c1-2-3(4)5/h2H,1H3/q-1
Topological polar surface area: 45.8
XLogP: -1.1
The molecule is an amino pentasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, and three galactosyl residues, one of which (at the non-reducing end) is sulfated on O-6 while another of which is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite.
IUPAC name: [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(sulfooxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
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](N=C(C)O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4O)O[C@@H]3COS(=O)(=O)O)[C@@H]2O)O[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]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][=Branch1][N][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Branch1][#Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@@H1][Ring2][Ring1][#Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][#Branch1][O][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=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]
InChI: InChI=1S/C34H58N2O35S3/c1-8(39)35-15-21(45)27(14(7-62-74(57,58)59)66-31(15)70-28-18(42)10(3-37)63-30(50)24(28)48)69-34-25(49)29(19(43)11(4-38)64-34)71-32-16(36-9(2)40)20(44)26(13(67-32)6-61-73(54,55)56)68-33-23(47)22(46)17(41)12(65-33)5-60-72(51,52)53/h10-34,37-38,41-50H,3-7H2,1-2H3,(H,35,39)(H,36,40)(H,51,52,53)(H,54,55,56)(H,57,58,59)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30?,31+,32+,33+,34+/m1/s1
Topological polar surface area: 600.0
XLogP: -11.8
The molecule is a long-chain fatty aldehyde that is tetradecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It is found in coriander. It has a role as a bacterial metabolite and a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of a tetradecane.
IUPAC name: tetradecanal
SMILES: CCCCCCCCCCCCCC=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=O]
InChI: InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3
Topological polar surface area: 17.1
XLogP: 6.0