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

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ChEBI Name 20-methyl-21,22-didehydro-20,21-dihydrobotryococcene
ChEBI ID CHEBI:70864
Definition A triterpenoid obtained by methylation at position 20 of C30-botryococcene with concomitant double bond migration from position 20 to position 21.
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/c1-11-31(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
InChIKey FJYZTSTYDFHWJY-NXBLYNSFSA-N
SMILES C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\[C@@](C)(CC\C=C(/C)CCC=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 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 Sources
(6E,10R,11E,13S,16E)-2,3,6,10,13,17,21-heptamethyl-13-vinyldocosa-1,6,11,16,20-pentaene IUPAC
20-methyl-21,22-didehydro-20,21-dihydrobotryococcene UniProt
showacene SUBMITTER
Manual Xref Database
CPD-14261 MetaCyc
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Citation Waiting for Citations Type Source
22241476 PubMed citation SUBMITTER
Last Modified
19 November 2012