CHEBI:224084 - Neoergosterol

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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 Neoergosterol
ChEBI ID CHEBI:224084
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H40O
Net Charge 0
Average Mass 380.616
Monoisotopic Mass 380.30792
InChI InChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h6-8,10,17-19,21,25-26,28H,9,11-16H2,1-5H3/b7-6+/t18-,19+,21-,25?,26-,27+/m0/s1
InChIKey MNMJPUHGVUDRCV-PBUYBTHQSA-N
SMILES O[C@@H]1CC2=C(C3=C([C@H]4[C@](C([C@@H](/C=C/[C@@H](C(C)C)C)C)CC4)(C)CC3)C=C2)CC1
Metabolite of Species Details
Phycomyces blakesleeanus (NCBI:txid4837) See: PubMed
ChEBI Ontology
Outgoing Neoergosterol (CHEBI:224084) is a cholestanoid (CHEBI:50401)
IUPAC Name
(3S,13R,14R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
Manual Xref Database
78436179 ChemSpider
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