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CHEBI:81308 - allocholic acid
| Formula | C24H40O5 |
| Net Charge | 0 |
| Average Mass | 408.579 |
| Monoisotopic Mass | 408.28757 |
| 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(=O)O)[C@]1([H])[C@H](O)C2 |
| InChI | InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 |
| InChIKey | BHQCQFFYRZLCQQ-PGHAKIONSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Cyprinus carpio (ncbitaxon:7962) | - | PubMed (12810826) | |
| Sus scrofa (ncbitaxon:9823) | faeces (UBERON:0001988) | PubMed (11041240) | |
| Petromyzon marinus (ncbitaxon:7757) | - | PubMed (12460600) | |
| Rattus norvegicus (ncbitaxon:10116) | - | PubMed (24940599) | |
| Homo sapiens (ncbitaxon:9606) | faeces (UBERON:0001988) | PubMed (5965294) | |
| Oryctolagus cuniculus (ncbitaxon:9986) | - | PubMed (5073332) | |
| Carpiodes carpio (ncbitaxon:154811) | - | PubMed (4644219) | |
| Bos taurus (ncbitaxon:9913) | - | PubMed (4673765) | |
| Uromastix hardwickii (ncbitaxon:40250) | - | PubMed (1255017) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Roles: | human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). marine metabolite Any metabolite produced during a metabolic reaction in marine macro- and microorganisms. rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| allocholic acid (CHEBI:81308) has role human metabolite (CHEBI:77746) |
| allocholic acid (CHEBI:81308) has role marine metabolite (CHEBI:76507) |
| allocholic acid (CHEBI:81308) has role rat metabolite (CHEBI:86264) |
| allocholic acid (CHEBI:81308) is a allo-bile acid (CHEBI:138365) |
| allocholic acid (CHEBI:81308) is a 12α-hydroxy steroid (CHEBI:36846) |
| allocholic acid (CHEBI:81308) is a 3α-hydroxy steroid (CHEBI:36835) |
| allocholic acid (CHEBI:81308) is a 7α-hydroxy steroid (CHEBI:36843) |
| allocholic acid (CHEBI:81308) is a C24-steroid (CHEBI:131620) |
| allocholic acid (CHEBI:81308) is conjugate acid of allocholate (CHEBI:137661) |
| Incoming Relation(s) |
| allocholoyl-CoA (CHEBI:138376) has functional parent allocholic acid (CHEBI:81308) |
| allocholate (CHEBI:137661) is conjugate base of allocholic acid (CHEBI:81308) |
| IUPAC Name |
|---|
| 3α,7α,12α-trihydroxy-5α-cholan-24-oic acid |
| Synonyms | Source |
|---|---|
| 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholanoic acid | KEGG COMPOUND |
| 5α-cholic acid | MetaCyc |
| (3α,5α,7α,12α)-3,7,12-trihydroxycholan-24-oic acid | IUPAC |
| Manual Xrefs | Databases |
|---|---|
| C17737 | KEGG COMPOUND |
| LMST04010092 | LIPID MAPS |
| HMDB0000505 | HMDB |
| CPD-16581 | MetaCyc |
| Registry Numbers | Sources |
|---|---|
| Reaxys:3222495 | Reaxys |
| CAS:2464-18-8 | KEGG COMPOUND |
| CAS:2464-18-8 | ChemIDplus |
| Citations |
|---|