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CHEBI:63465 - marneral

ChEBI IDCHEBI:63465
ChEBI Namemarneral
Stars
DefinitionA triterpenoid and aldehyde that is 3-cyclohexylpropanal in which the cyclohexyl group is substituted by methyl groups at positions 2 and 3, by an (E,E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 2, and by a propan-2-ylidene group at position 6 (the 1S,2R,3R-enantiomer).
Last Modified3 January 2012
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC30H50O
Net Charge0
Average Mass426.729
Monoisotopic Mass426.38617
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)[C@H](C)CCC(=C(C)C)[C@H]1CCC=O
InChIInChI=1S/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1
InChIKeyVNBRFEUEYRHQBM-OPEBEUCHSA-N
ChEBI Ontology
Outgoing Relation(s)
marneral (CHEBI:63465) is a aldehyde (CHEBI:17478)
marneral (CHEBI:63465) is a triterpenoid (CHEBI:36615)
IUPAC Name 
3-{(1S,2R,3R)-2,3-dimethyl-6-(propan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl}propanal
Synonym  Source
(+)-marneralChEBI
UniProt Name  Source
marneralUniProt
Manual XrefsDatabases
CPD-10285MetaCyc
Registry NumbersSources
Reaxys:10612097Reaxys
Citations