CHEBI:193354 - 3beta,5alpha-dihydroxycholesta-7,9(11)-dien-6-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 3beta,5alpha-dihydroxycholesta-7,9(11)-dien-6-one
ChEBI ID CHEBI:193354
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H42O3
Net Charge 0
Average Mass 414.630
Monoisotopic Mass 414.31340
InChI InChI=1S/C27H42O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h12,15,17-19,21-22,28,30H,6-11,13-14,16H2,1-5H3/t18-,19+,21-,22+,25-,26-,27+/m1/s1
InChIKey AOSNBLFAXVTNOJ-PJEZMQEMSA-N
SMILES O[C@]12[C@@](C=3C([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])=CC1=O)(CC[C@H](O)C2)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 3beta,5alpha-dihydroxycholesta-7,9(11)-dien-6-one (CHEBI:193354) is a cholestanoid (CHEBI:50401)
IUPAC Name
(3S,5R,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
Manual Xrefs Databases
9986409 ChemSpider
LMST01010259 LIPID MAPS
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