Molecule Identification Common Name (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA Definition (24e)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-coa is a member of the class of compounds known as acyl coas. Acyl coas are organic compounds containing a coenzyme A substructure linked to an acyl chain (24e)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). (24e)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-coa can be found in a number of food items such as cauliflower, cereals and cereal products, lambsquarters, and jute, which makes (24e)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-coa a potential biomarker for the consumption of these food products. Structure [H]\C(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C)=C(\C)C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 Synonyms Value Source (24E)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-en-26-oyl-CoA ChEBI (24E)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-en-26-oyl-CoA tetraanion ChEBI (24E)-3a,7a,12a-Trihydroxy-5b-cholest-24-en-26-oyl-CoA Generator (24E)-3Α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA Generator (24E)-3a,7a,12a-Trihydroxy-5b-cholest-24-en-26-oyl-CoA tetraanion Generator (24E)-3Α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA tetraanion Generator (24E)-3a,7a,12a-Trihydroxy-5b-cholest-24-en-26-oyl-CoA(4-) Generator (24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA(4-) Generator
Chemical Formula C48 H74 N7 O20 P3 S Average Molecular Weight 1194.13 Monoisotopic Molecular Weight 1193.394414298 IUPAC Name (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]hept-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate Traditional Name (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]hept-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate CAS Registry Number Not Available SMILES [H]\C(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C)=C(\C)C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O
InChI Identifier InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChI Key QVDPWQVOSKJUES-JMOYVIBVSA-J 
