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CHEBI:218392 - 22E, 24R-ergosta-7,22-diene-3beta,5alpha-diol-6beta-inoleate

ChEBI IDCHEBI:218392
ChEBI Name22E, 24R-ergosta-7,22-diene-3beta,5alpha-diol-6beta-inoleate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H76O4
Net Charge0
Average Mass693.110
Monoisotopic Mass692.57436
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=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/C46H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-42-32-38-40-27-26-39(36(5)25-24-35(4)34(2)3)44(40,6)30-29-41(38)45(7)31-28-37(47)33-46(42,45)49/h12-13,15-16,24-25,32,34-37,39-42,47,49H,8-11,14,17-23,26-31,33H2,1-7H3/b13-12-,16-15-,25-24+/t35-,36+,37-,39+,40-,41-,42+,44+,45+,46-/m0/s1
InChIKeyIASUPFYZOZPFLS-UPZXWOEYSA-N
Species of MetaboliteComponentSourceComments
Catathelasma imperiale (ncbitaxon:181976) - DOI (10.1002/cjoc.20030211031)
ChEBI Ontology
Outgoing Relation(s)
22E, 24R-ergosta-7,22-diene-3beta,5alpha-diol-6beta-inoleate (CHEBI:218392) is a ergostanoid (CHEBI:50403)
IUPAC Name 
[(3S,5R,6R,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] (9Z,12Z)-octadeca-9,12-dienoate
Manual XrefsDatabases
78442718ChemSpider