CHEBI:186649 - 5beta-Cholest-25-ene-3alpha,7alpha,12alpha-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 5beta-Cholest-25-ene-3alpha,7alpha,12alpha-triol
ChEBI ID CHEBI:186649
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H46O3
Net Charge 0
Average Mass 418.662
Monoisotopic Mass 418.34470
InChI InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h17-25,28-30H,1,6-15H2,2-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey RLQDOQMQCAYWQZ-XJZYBRFWSA-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(C)=C)C)[H])[H])C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 5beta-Cholest-25-ene-3alpha,7alpha,12alpha-triol (CHEBI:186649) is a cholestanoid (CHEBI:50401)
IUPAC Name
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-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
4447298 ChemSpider
LMST04030036 LIPID MAPS
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