CHEBI:168625 - 5beta-Cholane-3alpha,7alpha,12alpha,24-tetrol

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 5beta-Cholane-3alpha,7alpha,12alpha,24-tetrol
ChEBI ID CHEBI:168625
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H42O4
Net Charge 0
Average Mass 394.596
Monoisotopic Mass 394.30831
InChI InChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15+,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1
InChIKey BMSROUVLRAQRBY-YHEMGIGTSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCO)C)[H])[H])C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 5beta-Cholane-3alpha,7alpha,12alpha,24-tetrol (CHEBI:168625) is a bile acid (CHEBI:3098)
IUPAC Name
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Manual Xrefs Databases
4447143 ChemSpider
LMST04010302 LIPID MAPS
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