EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:37642 - (25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA
| Formula | C48H80N7O20P3S |
| Net Charge | 0 |
| Average Mass | 1200.186 |
| Monoisotopic Mass | 1199.43917 |
| SMILES | [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@]([H])(C)CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)[C@]1([H])[C@H](O)C2 |
| InChI | InChI=1S/C48H80N7O20P3S/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/h23-34,36,38-40,44,56-58,60-61H,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+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 |
| InChIKey | MNYDLIUNNOCPHG-FJWDCHQMSA-N |
| Roles Classification |
|---|
| Chemical Roles: | acyl donor Any donor that can transfer acyl groups between molecular entities. acyl donor Any donor that can transfer acyl groups between molecular entities. |
| Biological Roles: | metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| (25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:37642) is a 3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:15493) |
| (25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:37642) is conjugate acid of (25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA(4−) (CHEBI:58677) |
| Incoming Relation(s) |
| (25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA(4−) (CHEBI:58677) is conjugate base of (25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:37642) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate} |
| Synonyms | Source |
|---|---|
| (25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA | KEGG COMPOUND |
| (25R)-3,7,12-trihydroxycoprostanoyl-CoA | ChEBI |
| (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA | ChEBI |
| (25R)-THCA-CoA | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| C15613 | KEGG COMPOUND |
| Registry Numbers | Sources |
|---|---|
| Beilstein:8185530 | Beilstein |