CHEBI:181196 - 5alpha-Cholestane-3beta,7alpha,26-triol

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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-3beta,7alpha,26-triol
ChEBI ID CHEBI:181196
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H48O3
Net Charge 0
Average Mass 420.678
Monoisotopic Mass 420.36035
InChI InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey OQIJRBFRXGIHMI-KZBWLCAVSA-N
SMILES O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCCC(CO)C)C)[H])(CC[C@@]2([C@@]4([C@@](C1)(C[C@@H](O)CC4)[H])C)[H])C)[H])[H]
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-3beta,7alpha,26-triol (CHEBI:181196) is a bile acid (CHEBI:3098)
IUPAC Name
(3S,5R,7R,8R,9S,10S,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-diol
Manual Xrefs Databases
4447278 ChemSpider
LMST04030011 LIPID MAPS
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