CHEBI:166743 - 3alpha,12alpha,25-Trihydroxy-5beta-cholestan-7-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 3alpha,12alpha,25-Trihydroxy-5beta-cholestan-7-one
ChEBI ID CHEBI:166743
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H46O4
Net Charge 0
Average Mass 434.661
Monoisotopic Mass 434.33961
InChI InChI=1S/C27H46O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-21,23-24,28,30-31H,6-15H2,1-5H3/t16-,17+,18-,19-,20+,21+,23+,24+,26+,27-/m1/s1
InChIKey CEGKKENOGCRSLA-CPOXXCQMSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3=O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(O)(C)C)C)[H])[H])C
ChEBI Ontology
Outgoing 3alpha,12alpha,25-Trihydroxy-5beta-cholestan-7-one (CHEBI:166743) is a cholestanoid (CHEBI:50401)
IUPAC Name
(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
Manual Xrefs Databases
4447292 ChemSpider
LMST04030029 LIPID MAPS
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