introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,15Z)-3-hydroxytetracosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,15Z)-3-hydroxytetracosenoyl-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] (Z,3R)-3-hydroxytetracos-15-enethioate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCC[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][\C][C][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/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-34,38-40,44,53,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b12-11-/t33-,34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 409.0
XLogP: 3.7
The molecule is a disaccharide derivative consisting of an N-acetyl-alpha-D-glucosaminyl residue linked (1->3) to an alpha-D-glucoside residue, the anomeric carbon of which is linked to O-2 of D-glyceric acid and the O-6 of which is connecteded via a phospho linkage to a 5-aminopentyl group.
IUPAC name: (2R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[5-aminopentoxy(hydroxy)phosphoryl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxypropanoic acid
SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H](CO)C(=O)O)O[C@H](COP(=O)(O)OCCCCCN)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring2][=C][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][N][O][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][O][C@H1][Branch1][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][C][C][N][C@H1][Ring2][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C22H41N2O17P/c1-10(27)24-14-17(30)15(28)11(7-25)38-21(14)41-19-16(29)13(9-37-42(34,35)36-6-4-2-3-5-23)40-22(18(19)31)39-12(8-26)20(32)33/h11-19,21-22,25-26,28-31H,2-9,23H2,1H3,(H,24,27)(H,32,33)(H,34,35)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,21-,22+/m1/s1
Topological polar surface area: 307.0
XLogP: -8.0
The molecule is a steroid glucuronide anion that is the conjugate base of hyocholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a hyocholic acid 24-O-(beta-D-glucuronide).
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyoxane-2-carboxylate
SMILES: C[C@H](CCC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][Ring1][=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@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C30H48O11/c1-13(4-7-19(32)40-28-25(37)23(35)24(36)26(41-28)27(38)39)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)21(33)22(20)34/h13-18,20-26,28,31,33-37H,4-12H2,1-3H3,(H,38,39)/p-1/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23+,24+,25-,26+,28-,29-,30-/m1/s1
Topological polar surface area: 197.0
XLogP: 3.0
The molecule is the (S)-enantiomer of 2-phospholactic acid. It is a carboxyalkyl phosphate and a 2-phospholactic acid. It is a conjugate acid of a 2-phospho-L-lactate and a 2-phosphonato-L-lactate(3-).
IUPAC name: (2S)-2-phosphonooxypropanoic acid
SMILES: C[C@H](OP(=O)(O)O)C(=O)O
SELFIES: [C][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m0/s1
Topological polar surface area: 104.0
XLogP: -1.6
The molecule is a heptol that is 6-methylhexahydro-1-benzopyran carrying seven hydroxy substituents located at positions 2, 3, 4, 4a, 5, 6 and 7. It is a heptol, an organic heterobicyclic compound and a lactol.
IUPAC name: (2S,3R,4R,4aS,5S,6R,7S,8aR)-6-methyl-3,4,5,7,8,8a-hexahydro-2H-chromene-2,3,4,4a,5,6,7-heptol
SMILES: C[C@@]1(O)[C@@H](O)C[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@]2(O)[C@H]1O
SELFIES: [C][C@@][Branch1][C][O][C@@H1][Branch1][C][O][C][C@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@][Ring1][=Branch2][Branch1][C][O][C@H1][Ring1][S][O]
InChI: InChI=1S/C10H18O8/c1-9(16)3(11)2-4-10(17,8(9)15)6(13)5(12)7(14)18-4/h3-8,11-17H,2H2,1H3/t3-,4+,5+,6+,7-,8-,9+,10-/m0/s1
Topological polar surface area: 151.0
XLogP: -4.2
The molecule is a glycosylgalactose derivative consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 4-position. It is an amino disaccharide and a glycosylgalactose derivative.
IUPAC name: N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)8(19)5(2-16)25-14(7)26-12-6(3-17)24-13(23)11(22)10(12)21/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10-,11-,12+,13?,14+/m1/s1
Topological polar surface area: 198.0
XLogP: -4.7
The molecule is a dicarboxylic acid dianion that is the conjugate base of galactarate(1-). It has a role as a human metabolite. It is a galactaric acid anion and a dicarboxylic acid dianion. It is a conjugate base of a galactarate(1-).
IUPAC name: (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
SMILES: O=C([O-])[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3+,4-
Topological polar surface area: 161.0
XLogP: -1.8
The molecule is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of luteolin 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a luteolin 7-O-beta-D-glucoside.
IUPAC name: 2-hydroxy-4-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenolate
SMILES: O=c1cc(-c2ccc([O-])c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
SELFIES: [O][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][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][C][Branch1][C][O][=C][Ring2][Ring1][#C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/p-1/t16-,18-,19+,20-,21-/m1/s1
Topological polar surface area: 189.0
XLogP: 1.2
The molecule is an organic cation obtained by protonation of the secondary amino group of norbelladine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a norbelladine.
IUPAC name: (3,4-dihydroxyphenyl)methyl-[2-(4-hydroxyphenyl)ethyl]azanium
SMILES: Oc1ccc(CC[NH2+]Cc2ccc(O)c(O)c2)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][NH2+1][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2/p+1
Topological polar surface area: 77.3
XLogP: 2.2
The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a secondary alcohol, an acetate ester, a lignan, an organic heterotetracyclic compound and an oxacycle.
IUPAC name: [(8S,9S,10R,11R)-8-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate
SMILES: COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@H](C)[C@@H]2O
SELFIES: [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][Branch2][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C25H30O9/c1-11-12(2)21(34-13(3)26)15-9-17-23(33-10-32-17)25(31-7)19(15)18-14(20(11)27)8-16(28-4)22(29-5)24(18)30-6/h8-9,11-12,20-21,27H,10H2,1-7H3/t11-,12+,20-,21+/m0/s1
Topological polar surface area: 102.0
XLogP: 3.5
The molecule is an anthracyline cation that is the conjugate acid of (13R)-13-dihydrocarminomycin, obtained by protonation of the amino group. Major microspecies at pH 7.3 It is a conjugate acid of a (13R)-13-dihydrocarminomycin.
IUPAC name: [(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,10,12-tetrahydroxy-3-[(1R)-1-hydroxyethyl]-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]azanium
SMILES: C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@H]([NH3+])[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][Branch1][O][C@H1][C][C@][Branch1][C][O][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][C][=C][Branch1][C][O][C][=C][Branch1][#Branch2][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][S][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][#C][=O][C][C@H1][Branch1][C][NH3+1][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C26H29NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,10+,13-,15-,16-,21+,26-/m0/s1
Topological polar surface area: 202.0
XLogP: 1.5
The molecule is an indolyl carbohydrate that is the alpha-D-glucuronide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organochlorine compound, an organobromine compound, an indolyl carbohydrate, an alpha-D-glucosiduronic acid and a monosaccharide derivative. It derives from an indoxyl.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][O][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H13BrClNO7/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9-,10-,11+,12-,14-/m0/s1
Topological polar surface area: 132.0
XLogP: 1.5
The molecule is the radioactive isotope of silicon with relative atomic mass 31.974148. The longest-lived silicon radionuclide with half-life of 172 years.
IUPAC name: silicon-32
SMILES: [32Si]
SELFIES: [32Si]
InChI: InChI=1S/Si/i1+4
Topological polar surface area: 0.0
The molecule is the inorganic nitrate salt of potassium. It has a role as a fertilizer. It is a potassium salt and an inorganic nitrate salt.
IUPAC name: potassium;nitrate
SMILES: O=[N+]([O-])[O-].[K+]
SELFIES: [O][=N+1][Branch1][C][O-1][O-1].[K+1]
InChI: InChI=1S/K.NO3/c;2-1(3)4/q+1;-1
Topological polar surface area: 62.9
The molecule is an alkadiyne that isdodecane which has been which has been formally dehydrogenated to introduce triple bonds at the 2-3 and 10-11 positions.
IUPAC name: dodeca-2,10-diyne
SMILES: CC#CCCCCCCC#CC
SELFIES: [C][C][#C][C][C][C][C][C][C][C][#C][C]
InChI: InChI=1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h7-12H2,1-2H3
Topological polar surface area: 0.0
XLogP: 4.6
The molecule is a member of the class of benzoic acids that is benzoic acid in which the hydrogen at position 2 has been replaced by a 5-amino-4-cyano-1H-imidazol-1-yl group. It is an aminoimidazole, a member of benzoic acids, a nitrile and a primary amino compound.
IUPAC name: 2-(5-amino-4-cyanoimidazol-1-yl)benzoic acid
SMILES: N#Cc1ncn(-c2ccccc2C(=O)O)c1N
SELFIES: [N][#C][C][N][=C][N][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Ring1][=C][N]
InChI: InChI=1S/C11H8N4O2/c12-5-8-10(13)15(6-14-8)9-4-2-1-3-7(9)11(16)17/h1-4,6H,13H2,(H,16,17)
Topological polar surface area: 105.0
XLogP: 1.5
The molecule is an arenesulfonate oxoanion obtained by deprotonation of the sulfo group of 4-hydroxy-3-methoxybenzene-1-sulfonic acid. It is a conjugate base of a 4-hydroxy-3-methoxybenzene-1-sulfonic acid.
IUPAC name: 4-hydroxy-3-methoxybenzenesulfonate
SMILES: COc1cc(S(=O)(=O)O)ccc1[O-]
SELFIES: [C][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][Ring1][#Branch2][O-1]
InChI: InChI=1S/C7H8O5S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4,8H,1H3,(H,9,10,11)/p-1
Topological polar surface area: 95.0
XLogP: -0.5
The molecule is a member of the class of chlorohydroquinones that is hydroquinone in which three of the four hydrogens attached to the benzene ring have been replaced by chlorines. It is a conjugate acid of a 2,3,6-trichloro-4-hydroxyphenolate.
IUPAC name: 2,3,5-trichlorobenzene-1,4-diol
SMILES: Oc1cc(Cl)c(O)c(Cl)c1Cl
SELFIES: [O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl]
InChI: InChI=1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H
Topological polar surface area: 40.5
XLogP: 3.5
The molecule is a polyene antibiotic isolated from Streptomyces mediocidicus ATCC23936 and has been shown to exhibit a broad spectrum of antifungal activity. It has a role as a metabolite and an antifungal agent. It is an amino acid, a polyene antibiotic and a primary amino compound.
IUPAC name: (2E,4E,6E,10E,13S,14S,15R,16E,18E,20E,22E,24E,26E,33R,35S,36E,39S,41R,43S,44E,47R,49S,50E,53R,55S)-58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid
SMILES: C/C(=C\C=C\C=C\CC/C=C/C(C)[C@H](O)[C@@H](C)[C@H](O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(O)C(C)C(=O)C[C@H](O)C[C@H](O)/C=C/C[C@H](O)C[C@@H](O)C[C@H](O)/C=C/C[C@@H](O)C[C@H](O)/C=C/C[C@@H](O)C[C@@H](O)CCCN)C(=O)O
SELFIES: [C][/C][=Branch2][Branch2][#Branch2][=C][\C][=C][\C][=C][\C][C][/C][=C][/C][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][C][Branch1][C][O][C][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][/C][=C][/C][C@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][/C][=C][/C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][/C][=C][/C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C62H97NO15/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(77)78)61(76)48(4)59(74)37-22-18-14-9-7-5-6-8-13-17-21-36-58(73)47(3)60(75)44-57(72)43-54(69)34-25-33-53(68)42-56(71)41-52(67)32-24-31-50(65)39-49(64)29-23-30-51(66)40-55(70)35-26-38-63/h5-10,12-14,16-25,27-29,32,34,37,45,47-59,61,64-74,76H,11,15,26,30-31,33,35-36,38-44,63H2,1-4H3,(H,77,78)/b6-5+,9-7+,12-10+,13-8+,18-14+,20-16+,21-17+,27-19+,29-23+,32-24+,34-25+,37-22+,46-28+/t45?,47?,48-,49+,50+,51+,52+,53-,54+,55-,56-,57+,58?,59+,61-/m0/s1
Topological polar surface area: 323.0
XLogP: 2.7
The molecule is a polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and beta-D-glucose as the glycosyl component. It has a role as a human metabolite and a mouse metabolite. It is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl beta-D-glucosyl phosphate(1-).
IUPAC name: [(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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][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][O]
InChI: InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30-,31+/m1/s1
Topological polar surface area: 146.0
XLogP: 6.1
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, an epoxide, a benzoate ester and a tertiary alpha-hydroxy ketone.
IUPAC name: [(1R,2R,4R,7S,9R,10E,13R,15S,16S)-13-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] benzoate
SMILES: C/C1=C\[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C
SELFIES: [C][/C][=C][\C@@H1][C@H1][Branch2][Ring2][N][C][C][C@@][Branch1][C][C][O][C@@H1][Ring1][Ring2][C@H1][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][C@][Ring1][#C][Branch1][C][O][C][Ring2][Ring1][O][=O][C][Ring2][Ring1][O][Branch1][C][C][C]
InChI: InChI=1S/C27H34O5/c1-15-13-19-18(25(19,3)4)11-12-26(5)23(32-26)20-21(16(2)14-27(20,30)22(15)28)31-24(29)17-9-7-6-8-10-17/h6-10,13,16,18-21,23,30H,11-12,14H2,1-5H3/b15-13+/t16-,18-,19+,20+,21-,23+,26+,27+/m0/s1
Topological polar surface area: 76.1
XLogP: 4.6
The molecule is a 3-oxoacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxoicosanoyl-CoA: major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), 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-oxoicosanoyl-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-oxoicosanoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=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][=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/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 417.0
XLogP: 2.3
The molecule is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of cholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, an O-acyl carbohydrate and a steroid glucosiduronic acid. It derives from a cholic acid. It is a conjugate acid of a cholic acid 24-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyoxane-2-carboxylic acid
SMILES: C[C@H](CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C30H48O11/c1-13(4-7-21(34)40-28-25(37)23(35)24(36)26(41-28)27(38)39)16-5-6-17-22-18(12-20(33)30(16,17)3)29(2)9-8-15(31)10-14(29)11-19(22)32/h13-20,22-26,28,31-33,35-37H,4-12H2,1-3H3,(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Topological polar surface area: 194.0
XLogP: 2.0
The molecule is a fatty amide resulting from the formal condensation of the carboxy group of (Z)-dodec-2-enoic acid with the amino group of pyrrolidine. It is an enamide, a fatty amide and a tertiary carboxamide. It derives from a pyrrolidine.
IUPAC name: (Z)-1-pyrrolidin-1-yldodec-2-en-1-one
SMILES: CCCCCCCCC/C=C\C(=O)N1CCCC1
SELFIES: [C][C][C][C][C][C][C][C][C][/C][=C][\C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1]
InChI: InChI=1S/C16H29NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h10,13H,2-9,11-12,14-15H2,1H3/b13-10-
Topological polar surface area: 20.3
XLogP: 5.3
The molecule is a ribonic acid having L-configuration. It has a role as a bacterial metabolite. It is an enantiomer of a D-ribonic acid.
IUPAC name: (2S,3S,4S)-2,3,4,5-tetrahydroxypentanoic acid
SMILES: O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4-/m0/s1
Topological polar surface area: 118.0
XLogP: -2.7
The molecule is an organic sodium salt that is the disodium salt of GMP. It has a role as a flavouring agent. It contains a guanosine 5'-monophosphate(2-).
IUPAC name: disodium;[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH]1.[Na+].[Na+]
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=Ring2][Ring1][C][NH1][Ring2][Ring1][#Branch1].[Na+1].[Na+1]
InChI: InChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/q;2*+1/p-2/t3-,5-,6-,9-;;/m1../s1
Topological polar surface area: 207.0