EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:176236 - Crassostrea Secocarotenoid

Default Structure
ChEBI IDCHEBI:176236
ChEBI NameCrassostrea Secocarotenoid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H56O5
Net Charge0
Average Mass616.883
Monoisotopic Mass616.41277
SMILESCC(=O)CC1CC(C)C(C)(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC(CC2(C)C)CC3(C)O)O1
InChIInChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-35(45-40)26-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)36(42)27-38(9)32(5)23-34(44-38)24-33(6)41/h11-22,32,34-35,43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+
InChIKeyYCHOPPKXFCUQHM-OMSIYMKDSA-N
ChEBI Ontology
Outgoing Relation(s)
Crassostrea Secocarotenoid (CHEBI:176236) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(3E,5E,7E,9E,11E,13E,15E,17E)-1-[2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-(2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
Manual XrefsDatabases
35014469ChemSpider
HMDB0037789HMDB