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CHEBI:208416 - (24R)ergosta-7, 22E-diene-3beta, 5alpha, 6beta-triol-3-O-palmitate

ChEBI IDCHEBI:208416
ChEBI Name(24R)ergosta-7, 22E-diene-3beta, 5alpha, 6beta-triol-3-O-palmitate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H76O4
Net Charge0
Average Mass669.088
Monoisotopic Mass668.57436
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4C3=C[C@@H](O)[C@@]2(O)C1
InChIInChI=1S/C44H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-41(46)48-35-26-29-43(7)39-27-28-42(6)37(34(5)23-22-33(4)32(2)3)24-25-38(42)36(39)30-40(45)44(43,47)31-35/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
InChIKeyHUCZPJCUFQNFOO-BRMPDJHFSA-N
Species of MetaboliteComponentSourceComments
Bulgaria inquinans (ncbitaxon:73172) - DOI (10.1007/bf02973872)
ChEBI Ontology
Outgoing Relation(s)
(24R)ergosta-7, 22E-diene-3beta, 5alpha, 6beta-triol-3-O-palmitate (CHEBI:208416) is a steroid ester (CHEBI:47880)
IUPAC Name 
[(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
Manual XrefsDatabases
78441082ChemSpider