EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:28533 - 3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoA
| Formula | C48H78N7O20P3S |
| Net Charge | 0 |
| Average Mass | 1198.170 |
| Monoisotopic Mass | 1197.42352 |
| SMILES | [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@@]([H])([C@]([H])(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4OP(=O)(O)O)CC[C@@]3([H])[C@]1([H])[C@H](O)C2 |
| InChI | InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 |
| InChIKey | QWTJBRPOHKIMDT-MVFHLHSISA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | - | PubMed (11146090) | |
| Mus musculus (ncbitaxon:10090) | - | PubMed (19425150) | Source: BioModels - MODEL1507180067 |
| Roles Classification |
|---|
| Chemical Role: | acyl donor Any donor that can transfer acyl groups between molecular entities. |
| Biological Roles: | human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoA (CHEBI:28533) has role human metabolite (CHEBI:77746) |
| 3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoA (CHEBI:28533) has role mouse metabolite (CHEBI:75771) |
| 3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoA (CHEBI:28533) is a cholestanoyl-CoA (CHEBI:23197) |
| 3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoA (CHEBI:28533) is conjugate acid of 3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoA(4−) (CHEBI:87704) |
| Incoming Relation(s) |
| 3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoA(4−) (CHEBI:87704) is conjugate base of 3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoA (CHEBI:28533) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} |
| Synonyms | Source |
|---|---|
| 3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA | KEGG COMPOUND |
| 3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-coenzyme A | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| C05449 | KEGG COMPOUND |
| Citations |
|---|