CHEBI:166807 - 3-Oxo-7alpha-hydroxycholesterol

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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 3-Oxo-7alpha-hydroxycholesterol
ChEBI ID CHEBI:166807
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C27H44O2
Net Charge 0
Average Mass 400.647
Monoisotopic Mass 400.33413
InChI InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,21-25,29H,6-15H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey RHAPOGOMBGUDQA-RQDYSCIWSA-N
SMILES O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CC[C@@]2([C@@]4(C(=C1)CC(=O)CC4)C)[H])C)[H])[H]
ChEBI Ontology
Outgoing 3-Oxo-7alpha-hydroxycholesterol (CHEBI:166807) is a cholestanoid (CHEBI:50401)
IUPAC Name
(7S,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Manual Xrefs Databases
66424482 ChemSpider
LMST01010271 LIPID MAPS
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