CHEBI:63465 - marneral

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name marneral
ChEBI ID CHEBI:63465
Definition A 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).
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
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Formula C30H50O
Net Charge 0
Average Mass 426.71740
Monoisotopic Mass 426.38617
InChI InChI=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
InChIKey VNBRFEUEYRHQBM-OPEBEUCHSA-N
SMILES C[C@@H]1CCC([C@@H](CCC=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C
ChEBI Ontology
Outgoing 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
Synonyms Sources
(+)-marneral ChEBI
marneral UniProt
Manual Xref Database
CPD-10285 MetaCyc
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Registry Number Type Source
10612097 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
16425307 PubMed citation Europe PMC
18533667 PubMed citation Europe PMC
Last Modified
03 January 2012
General Comment
2012-01-03 Needed for the IUBMB reaction (3S)-2,3-epoxy-2,3-dihydrosqualene = marneral, EC 5.4.99.53.