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

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ChEBI Name 3-methyl-1,2-didehydro-2,3-dihydrosqualene
ChEBI ID CHEBI:70860
Definition A triterpenoid obtained by methylation at position 3 of squalene with concomitant double bond migration from position 2 to position 1.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter KAX
Supplier Information
Download Molfile XML SDF
Formula C31H52
Net Charge 0
Average Mass 424.74460
Monoisotopic Mass 424.40690
InChI InChI=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+
InChIKey ANCCRFGXJYBRIW-SKQHXPRYSA-N
SMILES CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
Synonym Source
3-methyl-1,2-didehydro-2,3-dihydrosqualene UniProt
Manual Xref Database
CPD-14263 MetaCyc
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Registry Number Type Source
4500243 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
22241476 PubMed citation SUBMITTER
Last Modified
06 November 2012