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CHEBI:186651 - 5alpha-ergost-22E-en-3alpha,12alpha,16alpha-triol

Default Structure
ChEBI IDCHEBI:186651
ChEBI Name5alpha-ergost-22E-en-3alpha,12alpha,16alpha-triol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H48O3
Net Charge0
Average Mass432.689
Monoisotopic Mass432.36035
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@]4(C)[C@@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@H](O)C[C@@]34[H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C28H48O3/c1-16(2)17(3)7-8-18(4)26-24(30)14-23-21-10-9-19-13-20(29)11-12-27(19,5)22(21)15-25(31)28(23,26)6/h7-8,16-26,29-31H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21+,22-,23-,24+,25-,26-,27-,28+/m0/s1
InChIKeyNJXFGFILMQEWFG-IIUCPLJKSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
5alpha-ergost-22E-en-3alpha,12alpha,16alpha-triol (CHEBI:186651) is a ergostanoid (CHEBI:50403)
IUPAC Name 
(3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
Manual XrefsDatabases
27024035ChemSpider
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