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CHEBI:70860 - 3-methyl-1,2-didehydro-2,3-dihydrosqualene

ChEBI IDCHEBI:70860
ChEBI Name3-methyl-1,2-didehydro-2,3-dihydrosqualene
Stars
DefinitionA triterpenoid obtained by methylation at position 3 of squalene with concomitant double bond migration from position 2 to position 1.
Last Modified6 November 2012
SubmitterKAX
DownloadsMolfile
FormulaC31H52
Net Charge0
Average Mass424.757
Monoisotopic Mass424.40690
SMILESC=C(C)C(C)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H52/c1-25(2)15-12-18-29(7)21-13-19-27(5)16-10-11-17-28(6)20-14-22-30(8)23-24-31(9)26(3)4/h15-17,21-22,31H,3,10-14,18-20,23-24H2,1-2,4-9H3/b27-16+,28-17+,29-21+,30-22+
InChIKeyANCCRFGXJYBRIW-SKQHXPRYSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
3-methyl-1,2-didehydro-2,3-dihydrosqualene (CHEBI:70860) has functional parent squalene (CHEBI:15440)
3-methyl-1,2-didehydro-2,3-dihydrosqualene (CHEBI:70860) has role metabolite (CHEBI:25212)
3-methyl-1,2-didehydro-2,3-dihydrosqualene (CHEBI:70860) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene
UniProt Name  Source
3-methyl-1,2-didehydro-2,3-dihydrosqualeneUniProt
Manual XrefsDatabases
CPD-14263MetaCyc
Registry NumbersSources
Reaxys:4500243Reaxys
Citations