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

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ChEBI Name 3-methyl-1,2-didehydro-2,3-dihydrobotryococcene
ChEBI ID CHEBI:70863
Definition A triterpenoid obtained by methylation at position 3 of botryococcene 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
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Formula C31H52
Net Charge 0
Average Mass 424.74460
Monoisotopic Mass 424.40690
InChI InChI=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
InChIKey UJRFKENHJISTAF-KHZPPISQSA-N
SMILES C[C@H](CC\C=C(/C)CCC=C(C)C)\C=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.
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ChEBI Ontology
Outgoing 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 Sources
(6E,10S,11E,13R,16E)-2,3,6,10,13,17,21-heptamethyl-10-vinyldocosa-1,6,11,16,20-pentaene IUPAC
3-methyl-1,2-didehydro-2,3-dihydrobotryococcene UniProt
isoshowacene ChEBI
Citation Waiting for Citations Type Source
22241476 PubMed citation SUBMITTER
Last Modified
19 November 2012