CHEBI:190350 - 7alpha,25-Dihydroxy-5beta-cholestan-3-one

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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 7alpha,25-Dihydroxy-5beta-cholestan-3-one
ChEBI ID CHEBI:190350
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/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h17-18,20-24,29-30H,6-16H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,26+,27-/m1/s1
InChIKey RZGBUYPXUNUTNL-PJRINEHDSA-N
SMILES O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCCC(O)(C)C)C)[H])(CC[C@@]2([C@@]4([C@](C1)(CC(=O)CC4)[H])C)[H])C)[H])[H]
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in intestinal content (MEO:0000968). of strain C57BL/6J  [EFO:0000606] See: MetaboLights Study
ChEBI Ontology
Outgoing 7alpha,25-Dihydroxy-5beta-cholestan-3-one (CHEBI:190350) is a cholestanoid (CHEBI:50401)
IUPAC Name
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Manual Xrefs Databases
4447354 ChemSpider
LMST04030106 LIPID MAPS
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