introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an L-alpha-amino-acid anion that is the conjugate base of grixazone A, obtained by deprotonation of the carboxy group. It is a conjugate base of a grixazone A.
IUPAC name: (2R)-2-acetamido-3-(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanylpropanoate
SMILES: CC([O-])=N[C@@H](CSc1c2nc3cc(C=O)ccc3oc-2cc(=O)c1N)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch2][Ring1][#C][C][S][C][C][=N][C][=C][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][Branch2][O][C][Ring1][N][=C][C][=Branch1][C][=O][C][=Ring1][P][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H15N3O6S/c1-8(23)20-11(18(25)26)7-28-17-15(19)12(24)5-14-16(17)21-10-4-9(6-22)2-3-13(10)27-14/h2-6,11H,7,19H2,1H3,(H,20,23)(H,25,26)/p-1/t11-/m0/s1
Topological polar surface area: 176.0
XLogP: 0.8
The molecule is a 6-oxo monocarboxylic acid anion that is the conjugate base of (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid.
IUPAC name: (1E,4E)-6-hydroxy-3,6-dioxohexa-1,4-dien-1-olate
SMILES: O=C(O)/C=C/C(=O)/C=C/[O-]
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][/C][=C][/O-1]
InChI: InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,7H,(H,9,10)/p-1/b2-1+,4-3+
Topological polar surface area: 77.4
XLogP: 0.2
The molecule is a 3-oxo monocarboxylic acid anion that is the conjugate base of acetoacetic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of an acetoacetic acid.
IUPAC name: 3-oxobutanoate
SMILES: CC(=O)CC(=O)[O-]
SELFIES: [C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1
Topological polar surface area: 57.2
XLogP: 0.3
The molecule is a galactotriose consisting of D-galactopyranose, alpha-D-galactopyranose and beta-D-galactopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a galactotriose and a partially-defined glycan.
IUPAC name: (3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1OC(O[C@@H]2[C@H](O)[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)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C][Branch2][Ring2][#Branch2][O][C@@H1][C@H1][Branch1][C][O][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][Ring1][Ring2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14+,15+,16-,17?,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -6.9
The molecule is a 3beta-hydroxy-4beta-hydroxymethyl-4alpha-methylsteroid that is 14-demethyllanosterol in which the methyl group at the 4beta position has been oxidised to the corresponding hydroxymethyl group. It derives from a 14-demethyllanosterol.
IUPAC name: (3S,4S,5R,10S,13R,14R,17R)-4-(hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(CO)[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][O][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29-/m1/s1
Topological polar surface area: 40.5
XLogP: 7.7
The molecule is a phenolate anion obtained by deprotonation of the 8-hydroxy group of hydroxyversicolorone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a metabolite. It is a conjugate base of a hydroxyversicolorone.
IUPAC name: (2S,3S)-2,6,8-trihydroxy-5,10-dioxo-3-(3-oxobutyl)-2,3-dihydronaphtho[2,3-f][1]benzofuran-4-olate
SMILES: CC(=O)CC[C@H]1c2c(cc3c(c2O)C(=O)c2c(O)cc([O-])cc2C3=O)O[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][C][C][C@H1][C][=C][Branch2][Ring1][S][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][C][Ring1][#C][=O][O][C@@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C20H16O8/c1-7(21)2-3-9-15-13(28-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/p-1/t9-,20-/m0/s1
Topological polar surface area: 144.0
XLogP: 2.3
The molecule is an organic cation that is 6a,12a-dihydrobenzo[a]phenoxazin-7-ium substituted by amino and dimethylamino groups at positions 5 and 9 respectively. The chloride salt is the histological dye 'nile blue A'
IUPAC name: (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium
SMILES: CCN(CC)c1ccc2nc3c4ccccc4c(=[NH2+])cc-3oc2c1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=NH2+1][C][=C][Ring1][O][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H19N3O/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17/h5-12,21H,3-4H2,1-2H3/p+1
Topological polar surface area: 50.6
XLogP: 2.7
The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxydodecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a (S)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a lauroyl-CoA and a (S)-3-hydroxylauric acid. It is a conjugate acid of a (S)-3-hydroxylauroyl-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] (3S)-3-hydroxydodecanethioate
SMILES: CCCCCCCCC[C@H](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@H1][Branch1][C][O][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/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22+,26+,27+,28-,32+/m0/s1
Topological polar surface area: 409.0
XLogP: -1.8
The molecule is an organic cation obtained by protonation of the primary amino groups of kanamycin X. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a kanamycin X.
IUPAC name: [(1R,2S,3R,4R,5S)-5-azaniumyl-2-[(2S,3R,4S,5S,6R)-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]azanium
SMILES: [NH3+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]([NH3+])C[C@H]2[NH3+])O[C@H](CO)[C@H]1O
SELFIES: [NH3+1][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][NH3+1][C][C@H1][Ring2][Ring1][Ring2][NH3+1][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
Topological polar surface area: 282.0
XLogP: -6.7
The molecule is a tricarboxylic acid dianion. It is a conjugate base of an isocitrate(1-). It is a conjugate acid of an isocitrate(3-).
IUPAC name: hydron;1-hydroxypropane-1,2,3-tricarboxylate
SMILES: O=C([O-])CC(C(=O)[O-])C(O)C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-2
Topological polar surface area: 141.0
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a lathyrane diterpenoid and a benzoate ester.
IUPAC name: [(1R,3E,5R,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate
SMILES: C/C1=C\[C@H]2[C@@H](O)[C@@H](C)C[C@]2(OC(=O)c2ccccc2)C(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C
SELFIES: [C][/C][=C][\C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][C@][Ring1][#Branch1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C@@H1][C@H1][Branch1][=Branch1][C][C][Ring2][Ring1][O][C][Ring1][Branch1][Branch1][C][C][C]
InChI: InChI=1S/C27H34O4/c1-16-11-12-20-21(26(20,4)5)14-17(2)24(29)27(15-18(3)23(28)22(27)13-16)31-25(30)19-9-7-6-8-10-19/h6-10,13-14,18,20-23,28H,11-12,15H2,1-5H3/b16-13+,17-14+/t18-,20-,21+,22-,23-,27+/m0/s1
Topological polar surface area: 63.6
XLogP: 5.4
The molecule is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' and a geranyl group at position 8. Isolated from Macaranga bicolor, it exhibits inhibitory activity against breast cancer resistance protein. It has a role as a metabolite and a breast cancer resistance protein inhibitor. It is a tetrahydroxyflavanone and a member of 3'-hydroxyflavanones. It derives from a (2S)-flavanone.
IUPAC name: (2S)-2-(3,5-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c1O[C@H](c1cc(O)cc(O)c1)CC2=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][C][Ring1][=C][=O]
InChI: InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-19-20(28)12-21(29)24-22(30)13-23(31-25(19)24)16-9-17(26)11-18(27)10-16/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1
Topological polar surface area: 107.0
XLogP: 5.8
The molecule is a member of the class of oxopentanoates that is the conjugate base of 4-oxopentanoic acid. It has a role as a plant metabolite. It is a conjugate base of a 4-oxopentanoic acid.
IUPAC name: 4-oxopentanoate
SMILES: CC(=O)CCC(=O)[O-]
SELFIES: [C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1
Topological polar surface area: 57.2
XLogP: 0.2
The molecule is an organic sodium salt that is the trisodium salt of halistanol sulfonic acid F. Isolated from the marine sponge Pseudaxinyssa digitata, it exhibits anti-HIV activity. It has a role as a metabolite, an anti-HIV-2 agent and an anti-HIV-1 agent. It contains a halistanol sulfate F(3-).
IUPAC name: trisodium;[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfonatooxy-17-[(2R)-5,6,6-trimethyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] sulfate
SMILES: CCC(C)(C)C(C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+]
SELFIES: [C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C].[Na+1].[Na+1].[Na+1]
InChI: InChI=1S/C30H54O12S3.3Na/c1-8-28(4,5)19(3)10-9-18(2)21-11-12-22-20-15-25(40-43(31,32)33)24-16-26(41-44(34,35)36)27(42-45(37,38)39)17-30(24,7)23(20)13-14-29(21,22)6;;;/h18-27H,8-17H2,1-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3/t18-,19?,20+,21-,22+,23+,24-,25+,26+,27+,29-,30-;;;/m1.../s1
Topological polar surface area: 224.0
The molecule is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-6-deoxy-2-O-methyl-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-(5-aminopentoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-3-methoxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](OCCCCCN)O[C@H](CO)[C@H]2O)O[C@@H](C)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C@H1][C@H1][Branch2][Ring1][O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][Branch2][O][C][C][C][C][C][N][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][S][O][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][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/C24H45NO15/c1-10-13(28)20(40-23-17(32)16(31)14(29)11(8-26)38-23)21(34-2)24(36-10)39-19-15(30)12(9-27)37-22(18(19)33)35-7-5-3-4-6-25/h10-24,26-33H,3-9,25H2,1-2H3/t10-,11+,12+,13+,14+,15+,16-,17+,18+,19-,20+,21+,22+,23-,24-/m0/s1
Topological polar surface area: 253.0
XLogP: -4.1
The molecule is a withanolide that is (22R,25S)-22,26-epoxycholesta-1,4-dien-26-one substituted by an oxo group at position 3. Isolated from Paraminabea acronocephala,it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a delta-lactone, an organic heterotetracyclic compound, a withanolide, a cholestanoid and a 3-oxo-Delta(1),Delta(4)-steroid.
IUPAC name: (3S,6R)-6-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC[C@H](C)C(=O)O1
SELFIES: [C][C@@H1][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C@H1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C27H38O3/c1-16-5-10-24(30-25(16)29)17(2)21-8-9-22-20-7-6-18-15-19(28)11-13-26(18,3)23(20)12-14-27(21,22)4/h11,13,15-17,20-24H,5-10,12,14H2,1-4H3/t16-,17-,20-,21+,22-,23-,24+,26-,27+/m0/s1
Topological polar surface area: 43.4
XLogP: 6.7
The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: [(2S,3S,4R)-2-(heptacosanoylamino)-3,4-dihydroxy-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(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][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@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C49H101N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-35-38-41-48(53)50-46(44-58-59(55,56)57-43-42-51(4,5)6)49(54)47(52)40-37-34-31-29-28-30-33-36-39-45(2)3/h45-47,49,52,54H,7-44H2,1-6H3,(H-,50,53,55,56)/t46-,47+,49-/m0/s1
Topological polar surface area: 128.0
XLogP: 16.8
The molecule is a carbamate ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a methylcarbamic acid and a 3,5-xylenol.
IUPAC name: (3,5-dimethylphenyl) N-methylcarbamate
SMILES: CN=C(O)Oc1cc(C)cc(C)c1
SELFIES: [C][N][=C][Branch1][C][O][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2]
InChI: InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)
Topological polar surface area: 38.3
XLogP: 2.2
The molecule is a 2,4-dichloro-1,3,5-triazine with a multi-substituted napthalen-1-ylamino substituent at the 6-position. It has a role as a dye. It is an azo compound and a chloro-1,3,5-triazine.
IUPAC name: disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate
SMILES: O=S(=O)([O-])c1cc(N=c2nc(Cl)nc(Cl)[nH]2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1.[Na+].[Na+]
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][Branch1][S][N][=C][N][=C][Branch1][C][Cl][N][=C][Branch1][C][Cl][NH1][Ring1][Branch2][=C][C][Branch1][C][O-1][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][S].[Na+1].[Na+1]
InChI: InChI=1S/C19H12Cl2N6O7S2.2Na/c20-17-23-18(21)25-19(24-17)22-12-8-11(35(29,30)31)6-9-7-13(36(32,33)34)15(16(28)14(9)12)27-26-10-4-2-1-3-5-10;;/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25);;/q;2*+1/p-2
Topological polar surface area: 227.0
The molecule is a cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is a conjugate acid of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate. It is an enantiomer of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid.
IUPAC name: (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILES: O=C(O)[C@@]1(O)C=CC=C[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@@][Branch1][C][O][C][=C][C][=C][C@@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m0/s1
Topological polar surface area: 77.8
XLogP: 0.1
The molecule is a chromenol that is 2,2-dimethyl-2H-chromen-8-ol substituted by a 3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl group at position 6 (the E-isomer). It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of resorcinols and a chromenol.
IUPAC name: (E)-1-(2,4-dihydroxyphenyl)-3-(8-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
SMILES: CC1(C)C=Cc2cc(/C=C/C(=O)c3ccc(O)cc3O)cc(O)c2O1
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C20H18O5/c1-20(2)8-7-13-9-12(10-18(24)19(13)25-20)3-6-16(22)15-5-4-14(21)11-17(15)23/h3-11,21,23-24H,1-2H3/b6-3+
Topological polar surface area: 87.0
XLogP: 4.1
The molecule is a member of the class of 6-aminopurinnes that is adenine in which one of the exocyclic amino hydrogens is replaced by a hydroxy group. It has a role as a mutagen and a teratogenic agent. It is a member of 6-aminopurines, a nucleobase analogue and a member of hydroxylamines. It derives from an adenine.
IUPAC name: N-(7H-purin-6-yl)hydroxylamine
SMILES: ONc1ncnc2[nH]cnc12
SELFIES: [O][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1]
InChI: InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)
Topological polar surface area: 86.7
XLogP: 0.1
The molecule is a glycophytoceramide having a 6-thio-alpha-D-galactopyranosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a 6-thio-beta-D-galactose.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CS)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
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][C@H1][O][C@H1][Branch1][Ring1][C][S][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C50H99NO8S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(53)51-42(40-58-50-49(57)48(56)47(55)44(41-60)59-50)46(54)43(52)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52,54-57,60H,3-41H2,1-2H3,(H,51,53)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1
Topological polar surface area: 150.0
XLogP: 16.5
The molecule is a phenolate anion resulting from the deprotonation of the 7-hydroxy group orlandin. It is the major microspecies at pH 7.3. It is a conjugate base of an orlandin.
IUPAC name: 8-(7-hydroxy-4-methoxy-5-methyl-2-oxochromen-8-yl)-4-methoxy-5-methyl-2-oxochromen-7-olate
SMILES: COc1cc(=O)oc2c(-c3c(O)cc(C)c4c(OC)cc(=O)oc34)c([O-])cc(C)c12
SELFIES: [C][O][C][=C][C][=Branch1][C][=O][O][C][=C][Branch2][Ring1][N][C][=C][Branch1][C][O][C][=C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][#C][=Ring1][=Branch2][C][Branch1][C][O-1][=C][C][Branch1][C][C][=C][Ring2][Ring1][N][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C22H18O8/c1-9-5-11(23)19(21-17(9)13(27-3)7-15(25)29-21)20-12(24)6-10(2)18-14(28-4)8-16(26)30-22(18)20/h5-8,23-24H,1-4H3/p-1
Topological polar surface area: 114.0
XLogP: 3.6
The molecule is a 2-deoxyribose 1-phosphate with D-ribofuranose as the sugar. An intermediate in the metabolism of pyrimidine. It has a role as a fundamental metabolite. It derives from a D-ribofuranose. It is a conjugate acid of a 2-deoxy-D-ribofuranose 1-phosphate(2-).
IUPAC name: [(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
SMILES: O=P(O)(O)OC1C[C@H](O)[C@@H](CO)O1
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2]
InChI: InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1
Topological polar surface area: 116.0
XLogP: -2.1
The molecule is a member of the class of ureas that is urea in which one of the hydrogens has been replaced by a carboxy group. It is a conjugate acid of a urea-1-carboxylate.
IUPAC name: carbamoylcarbamic acid
SMILES: N=C(O)NC(=O)O
SELFIES: [N][=C][Branch1][C][O][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)
Topological polar surface area: 92.4
XLogP: -0.1
The molecule is an organophosphate oxoanion resulting from the deprotonation of the phosphate group of alpha-D-galactosamine 1-phosphate zwitterion. The major species at pH 7.3. It is a conjugate base of an alpha-D-galactosamine 1-phosphate zwitterion.
IUPAC name: [(2R,3R,4R,5R,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: N[C@H]1[C@@H](OP(=O)([O-])O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6-/m1/s1
Topological polar surface area: 170.0
XLogP: -6.4