CHEBI:181118 - 5alpha-Cholestane-3alpha,7alpha,12alpha,26-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 5alpha-Cholestane-3alpha,7alpha,12alpha,26-tetrol
ChEBI ID CHEBI:181118
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H48O4
Net Charge 0
Average Mass 436.677
Monoisotopic Mass 436.35526
InChI InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey XJZGNVBLVFOSKJ-PLAINUPSSA-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](CCCC(CO)C)C)[H])[H])C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 5alpha-Cholestane-3alpha,7alpha,12alpha,26-tetrol (CHEBI:181118) is a bile acid (CHEBI:3098)
IUPAC Name
(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-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
4447275 ChemSpider
LMST04030008 LIPID MAPS
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