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CHEBI:215835 - (22E)-5alpha-Ergosta-7,22-diene-3beta,5,6alpha-triol 6-palmitate

ChEBI IDCHEBI:215835
ChEBI Name(22E)-5alpha-Ergosta-7,22-diene-3beta,5,6alpha-triol 6-palmitate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H76O4
Net Charge0
Average Mass669.088
Monoisotopic Mass668.57436
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O
InChIInChI=1S/C44H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-41(46)48-40-30-36-38-25-24-37(34(5)23-22-33(4)32(2)3)42(38,6)28-27-39(36)43(7)29-26-35(45)31-44(40,43)47/h22-23,30,32-35,37-40,45,47H,8-21,24-29,31H2,1-7H3/b23-22+/t33-,34+,35-,37+,38-,39-,40-,42+,43+,44-/m0/s1
InChIKeyONJYKWSANGGHSP-DMYFEHIWSA-N
Species of MetaboliteComponentSourceComments
Aspergillus awamori (ncbitaxon:105351) - DOI (10.1002/hlca.200790116)
ChEBI Ontology
Outgoing Relation(s)
(22E)-5alpha-Ergosta-7,22-diene-3beta,5,6alpha-triol 6-palmitate (CHEBI:215835) is a ergostanoid (CHEBI:50403)
IUPAC Name 
[(3S,5R,6S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hexadecanoate
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20575927ChemSpider