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CHEBI:217782 - 3beta,4alpha-dihydroxy-26-methoxyergosta-7,24(28)-dien-6-one

ChEBI IDCHEBI:217782
ChEBI Name3beta,4alpha-dihydroxy-26-methoxyergosta-7,24(28)-dien-6-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H46O4
Net Charge0
Average Mass458.683
Monoisotopic Mass458.33961
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)COC
InChIInChI=1S/C29H46O4/c1-17(19(3)16-33-6)7-8-18(2)21-9-10-22-20-15-25(31)26-27(32)24(30)12-14-29(26,5)23(20)11-13-28(21,22)4/h15,18-19,21-24,26-27,30,32H,1,7-14,16H2,2-6H3/t18-,19?,21-,22+,23+,24+,26+,27-,28-,29-/m1/s1
InChIKeyXCLVYKBMNARCLH-YARWUZRLSA-N
Species of MetaboliteComponentSourceComments
Aspergillus flavus (ncbitaxon:5059) - PubMed (21452344)
ChEBI Ontology
Outgoing Relation(s)
3beta,4alpha-dihydroxy-26-methoxyergosta-7,24(28)-dien-6-one (CHEBI:217782) is a cholanoid (CHEBI:36078)
IUPAC Name 
(3S,4S,5R,9R,10R,13R,14R,17R)-3,4-dihydroxy-17-[(2R)-7-methoxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
Manual XrefsDatabases
27025514ChemSpider