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CHEBI:16577 - 3α,7α-dihydroxy-5β-cholestan-26-oic acid
| Formula | C27H46O4 |
| Net Charge | 0 |
| Average Mass | 434.661 |
| Monoisotopic Mass | 434.33961 |
| SMILES | [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCCC(C)C(=O)O)[C@]1([H])[C@H](O)C2 |
| InChI | InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1 |
| InChIKey | ITZYGDKGRKKBSN-HKFUITGCSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | - | DOI (10.1038/nbt.2488) | |
| Mus musculus (ncbitaxon:10090) | - | PubMed (19425150) | Source: BioModels - MODEL1507180067 |
| 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). mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3α,7α-dihydroxy-5β-cholestan-26-oic acid (CHEBI:16577) has parent hydride 5β-cholestane (CHEBI:35517) |
| 3α,7α-dihydroxy-5β-cholestan-26-oic acid (CHEBI:16577) has role human metabolite (CHEBI:77746) |
| 3α,7α-dihydroxy-5β-cholestan-26-oic acid (CHEBI:16577) has role mouse metabolite (CHEBI:75771) |
| 3α,7α-dihydroxy-5β-cholestan-26-oic acid (CHEBI:16577) is a 3α-hydroxy steroid (CHEBI:36835) |
| 3α,7α-dihydroxy-5β-cholestan-26-oic acid (CHEBI:16577) is a 7α-hydroxy steroid (CHEBI:36843) |
| 3α,7α-dihydroxy-5β-cholestan-26-oic acid (CHEBI:16577) is a cholestanoid (CHEBI:50401) |
| 3α,7α-dihydroxy-5β-cholestan-26-oic acid (CHEBI:16577) is a dihydroxy monocarboxylic acid (CHEBI:35972) |
| Incoming Relation(s) |
| 3α,7α-dihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:15494) has functional parent 3α,7α-dihydroxy-5β-cholestan-26-oic acid (CHEBI:16577) |
| (25R)-3α,7α-dihydroxy-5β-cholestan-26-oic acid (CHEBI:48467) is a 3α,7α-dihydroxy-5β-cholestan-26-oic acid (CHEBI:16577) |
| IUPAC Name |
|---|
| 3α,7α-dihydroxy-5β-cholestan-26-oic acid |
| Synonyms | Source |
|---|---|
| 3alpha,7alpha-Dihydroxy-5beta-cholestanate | KEGG COMPOUND |
| 3alpha,7alpha-Dihydroxy-5beta-cholestanoate | KEGG COMPOUND |
| 3α,7α-dihydroxy-5β-cholestanic acid | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| C04554 | KEGG COMPOUND |
| LMST04030066 | LIPID MAPS |
| Registry Numbers | Sources |
|---|---|
| Reaxys:5384167 | Reaxys |