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CHEBI:203802 - Erinarol C

ChEBI IDCHEBI:203802
ChEBI NameErinarol C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H74O4
Net Charge0
Average Mass691.094
Monoisotopic Mass690.55871
SMILESCC/C=C\C/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/C46H74O4/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/h9-10,12-13,15-16,24-25,32,34-37,39-42,47,49H,8,11,14,17-23,26-31,33H2,1-7H3/b10-9-,13-12-,16-15-,25-24+/t35-,36+,37-,39+,40-,41-,42+,44+,45+,46-/m0/s1
InChIKeyXZUZJKFYUFSQNX-DMKUNACRSA-N
Species of MetaboliteComponentSourceComments
Hericium erinaceus (ncbitaxon:91752) - PubMed (25437304)
ChEBI Ontology
Outgoing Relation(s)
Erinarol C (CHEBI:203802) 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,15Z)-octadeca-9,12,15-trienoate
Manual XrefsDatabases
58133363ChemSpider