CHEBI:173266 - 4-methyl-5-cholesta-8-en-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 4-methyl-5-cholesta-8-en-3-one
ChEBI ID CHEBI:173266
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H46O
Net Charge 0
Average Mass 398.675
Monoisotopic Mass 398.35487
InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24H,7-17H2,1-6H3/t19?,20-,22?,23?,24?,27+,28-/m0/s1
InChIKey SDZUXFFGOQZLPK-RJBGAFQBSA-N
SMILES O=C1[C@H](C2[C@@](C3=C(C4[C@@](C(CC4)C(CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C
ChEBI Ontology
Outgoing 4-methyl-5-cholesta-8-en-3-one (CHEBI:173266) is a cholestanoid (CHEBI:50401)
IUPAC Name
(4S,10S,13R)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Manual Xref Database
HMDB0012174 HMDB
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