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CHEBI:70865 - 3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene

ChEBI IDCHEBI:70865
ChEBI Name3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene
Stars
DefinitionA triterpenoid obtained by methylation at positions 3 and 20 of C30-botryococcene with concomitant double bond migration.
Last Modified9 November 2012
SubmitterKAX
DownloadsMolfile
FormulaC32H54
Net Charge0
Average Mass438.784
Monoisotopic Mass438.42255
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)C
InChIInChI=1S/C32H54/c1-12-32(11,23-14-17-28(7)19-21-31(10)26(4)5)24-22-29(8)16-13-15-27(6)18-20-30(9)25(2)3/h12,15,17,22,24,29-31H,1-2,4,13-14,16,18-21,23H2,3,5-11H3/b24-22+,27-15+,28-17+/t29-,30?,31?,32-/m1/s1
InChIKeyYIERDWVPDSIPLW-HDQHPOANSA-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)
3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene (CHEBI:70865) has functional parent C30 botryococcene (CHEBI:70786)
3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene (CHEBI:70865) has role metabolite (CHEBI:25212)
3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene (CHEBI:70865) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(6E,10S,11E,13R,16E)-10-ethenyl-2,3,6,10,13,17,20,21-octamethyl-docosa-1,6,11,16,21-pentaene
Synonyms  Source
dimethylbotryococceneMetaCyc
(6E,10S,11E,13R,16E)-2,3,6,10,13,17,20,21-octamethyl-10-vinyldocosa-1,6,11,16,21-pentaeneIUPAC
UniProt Name  Source
3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococceneUniProt
Manual XrefsDatabases
CPD-14262MetaCyc
Citations