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

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ChEBI Name 3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene
ChEBI ID CHEBI:70865
Definition A triterpenoid obtained by methylation at positions 3 and 20 of C30-botryococcene with concomitant double bond migration.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter KAX
Supplier Information ZINC000000004360
Download Molfile XML SDF
Formula C32H54
Net Charge 0
Average Mass 438.77120
Monoisotopic Mass 438.42255
InChI InChI=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
InChIKey YIERDWVPDSIPLW-HDQHPOANSA-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=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 3,20-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 Sources
(6E,10S,11E,13R,16E)-2,3,6,10,13,17,20,21-octamethyl-10-vinyldocosa-1,6,11,16,21-pentaene IUPAC
3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene UniProt
dimethylbotryococcene MetaCyc
Manual Xref Database
CPD-14262 MetaCyc
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Citation
Last Modified
09 November 2012