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CHEBI:229840 - amitenone

ChEBI IDCHEBI:229840
ChEBI Nameamitenone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H72O8
Net Charge0
Average Mass837.151
Monoisotopic Mass836.52272
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(O)C(=O)C(CC2=C(O)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(O)C2=O)=C(O)C1=O
InChIInChI=1S/C53H72O8/c1-34(2)17-11-19-36(5)21-13-23-38(7)25-15-27-40(9)29-31-42-46(54)50(58)44(51(59)47(42)55)33-45-52(60)48(56)43(49(57)53(45)61)32-30-41(10)28-16-26-39(8)24-14-22-37(6)20-12-18-35(3)4/h17-18,21-22,25-26,29-30,54,56,59,61H,11-16,19-20,23-24,27-28,31-33H2,1-10H3/b36-21+,37-22+,38-25+,39-26+,40-29+,41-30+
InChIKeyLJHHBOPEDAEYGJ-JULFZRGUSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
amitenone (CHEBI:229840) is a diterpenoid (CHEBI:23849)
IUPAC Name 
2-[[2,5-dihydroxy-3,6-dioxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-1,4-dien-1-yl]methyl]-3,6-dihydroxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione
Manual XrefsDatabases
30776780ChemSpider
HMDB0029550HMDB