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CHEBI:70864 - 20-methyl-21,22-didehydro-20,21-dihydrobotryococcene

ChEBI IDCHEBI:70864
ChEBI Name20-methyl-21,22-didehydro-20,21-dihydrobotryococcene
Stars
DefinitionA triterpenoid obtained by methylation at position 20 of C30-botryococcene with concomitant double bond migration from position 20 to position 21.
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)C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-19+,28-17+/t29-,30?,31-/m1/s1
InChIKeyFJYZTSTYDFHWJY-NXBLYNSFSA-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)
20-methyl-21,22-didehydro-20,21-dihydrobotryococcene (CHEBI:70864) has functional parent C30 botryococcene (CHEBI:70786)
20-methyl-21,22-didehydro-20,21-dihydrobotryococcene (CHEBI:70864) has role metabolite (CHEBI:25212)
20-methyl-21,22-didehydro-20,21-dihydrobotryococcene (CHEBI:70864) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(6E,10R,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyl-docosa-1,6,11,16,20-pentaene
Synonyms  Source
showaceneSUBMITTER
(6E,10R,11E,13S,16E)-2,3,6,10,13,17,21-heptamethyl-13-vinyldocosa-1,6,11,16,20-pentaeneIUPAC
UniProt Name  Source
20-methyl-21,22-didehydro-20,21-dihydrobotryococceneUniProt
Manual XrefsDatabases
CPD-14261MetaCyc
Citations