EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:70863 - 3-methyl-1,2-didehydro-2,3-dihydrobotryococcene

ChEBI IDCHEBI:70863
ChEBI Name3-methyl-1,2-didehydro-2,3-dihydrobotryococcene
Stars
DefinitionA triterpenoid obtained by methylation at position 3 of botryococcene with concomitant double bond migration from position 2 to position 1.
Last Modified19 November 2012
SubmitterKAX
DownloadsMolfile
FormulaC31H52
Net Charge0
Average Mass424.757
Monoisotopic Mass424.40690
SMILESC=C[C@@](C)(/C=C/[C@H](C)CC/C=C(\C)CCC=C(C)C)CC/C=C(\C)CCC(C)C(=C)C
InChIInChI=1S/C31H52/c1-11-31(10,23-14-19-28(7)20-21-30(9)26(4)5)24-22-29(8)18-13-17-27(6)16-12-15-25(2)3/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-17+,28-19+/t29-,30?,31-/m1/s1
InChIKeyUJRFKENHJISTAF-KHZPPISQSA-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-dihydrobotryococcene (CHEBI:70863) has functional parent C30 botryococcene (CHEBI:70786)
3-methyl-1,2-didehydro-2,3-dihydrobotryococcene (CHEBI:70863) has role metabolite (CHEBI:25212)
3-methyl-1,2-didehydro-2,3-dihydrobotryococcene (CHEBI:70863) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(6E,10S,11E,13R,16E)-10-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene
Synonyms  Source
isoshowaceneChEBI
(6E,10S,11E,13R,16E)-2,3,6,10,13,17,21-heptamethyl-10-vinyldocosa-1,6,11,16,20-pentaeneIUPAC
UniProt Name  Source
3-methyl-1,2-didehydro-2,3-dihydrobotryococceneUniProt
Citations