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CHEBI:89753 - 3α,7α,12α-trihydroxy-5β-cholestane-5-carboxylic acid
| Formula | C28H48O5 |
| Net Charge | 0 |
| Average Mass | 464.687 |
| Monoisotopic Mass | 464.35017 |
| SMILES | [H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]1(C)[C@@H](O)C[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3(C(=O)O)C[C@@H](O)[C@@]21[H] |
| InChI | InChI=1S/C28H48O5/c1-16(2)7-6-8-17(3)19-9-10-20-24-21(13-23(31)27(19,20)5)26(4)12-11-18(29)14-28(26,25(32)33)15-22(24)30/h16-24,29-31H,6-15H2,1-5H3,(H,32,33)/t17-,18-,19-,20+,21+,22-,23+,24+,26-,27-,28+/m1/s1 |
| InChIKey | JIFNDZCDNLFAKC-YAODFNMUSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | |||
| blood plasma (BTO_0000131) | PubMed (2921319) | ||
| blood serum (BTO:0000133) | DOI (10.1007/BF00441774) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Role: | human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3α,7α,12α-trihydroxy-5β-cholestane-5-carboxylic acid (CHEBI:89753) has role human metabolite (CHEBI:77746) |
| 3α,7α,12α-trihydroxy-5β-cholestane-5-carboxylic acid (CHEBI:89753) is a 12α-hydroxy steroid (CHEBI:36846) |
| 3α,7α,12α-trihydroxy-5β-cholestane-5-carboxylic acid (CHEBI:89753) is a 3α-hydroxy steroid (CHEBI:36835) |
| 3α,7α,12α-trihydroxy-5β-cholestane-5-carboxylic acid (CHEBI:89753) is a 7α-hydroxy steroid (CHEBI:36843) |
| 3α,7α,12α-trihydroxy-5β-cholestane-5-carboxylic acid (CHEBI:89753) is a cholestanoic acid (CHEBI:131648) |
| 3α,7α,12α-trihydroxy-5β-cholestane-5-carboxylic acid (CHEBI:89753) is a hydroxy monocarboxylic acid (CHEBI:35868) |
| IUPAC Name |
|---|
| 3α,7α,12α-trihydroxy-5β-cholestane-5-carboxylic acid |
| Synonyms | Source |
|---|---|
| 3α,7α,12α-trihydroxy-5β-cholestanoic acid | ChemIDplus |
| 3α,7α,12α-trihydroxycoprostanic acid | ChemIDplus |
| 5-Thca | ChemIDplus |
| (1R,3aS,3bR,4R,5aR,7R,9aR,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]hexadecahydro-5aH-cyclopenta[a]phenanthrene-5a-carboxylic acid | ChEBI |
| trihydroxycoprostanoic acid | HMDB |
| 3,7,12-trihydroxycoprostanic acid | ChemIDplus |
| Manual Xrefs | Databases |
|---|---|
| HMDB0002163 | HMDB |
| FDB022877 | FooDB |
| 108961 | ChemSpider |
| Registry Numbers | Sources |
|---|---|
| CAS:863-39-8 | ChemIDplus |
| Citations |
|---|