C30 botryococcene (CHEBI:70786)

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CHEBI:70786 - C₃₀ botryococcene

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ChEBI ID	CHEBI:70786
ChEBI Name	C₃₀ botryococcene
Stars
ASCII Name	C30 botryococcene
Definition	A triterpene that is docosa-2,6,11,16,20-pentaene bearing six methyl substituents at positions 2, 6, 10, 13, 17 and 21 as well as a vinyl substituent at position 10 (with all-E-configuration).
Last Modified	9 November 2012
Submitter	KAX
Downloads	Molfile

Formula	C30H50
Net Charge	0
Average Mass	410.730
Monoisotopic Mass	410.39125
SMILES	C=C[C@@](C)(/C=C/[C@H](C)CC/C=C(\C)CCC=C(C)C)CC/C=C(\C)CCC=C(C)C
InChI	InChI=1S/C30H50/c1-10-30(9,23-14-21-28(7)18-12-16-26(4)5)24-22-29(8)20-13-19-27(6)17-11-15-25(2)3/h10,15-16,19,21-22,24,29H,1,11-14,17-18,20,23H2,2-9H3/b24-22+,27-19+,28-21+/t29-,30-/m1/s1
InChIKey	LRCNPQXZCZKGDI-OFGMELEWSA-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)
	C₃₀ botryococcene (CHEBI:70786) has role metabolite (CHEBI:25212)
	C₃₀ botryococcene (CHEBI:70786) is a triterpene (CHEBI:35191)
Incoming Relation(s)
	20-methyl-21,22-didehydro-20,21-dihydrobotryococcene (CHEBI:70864) has functional parent C₃₀ botryococcene (CHEBI:70786)
	3-methyl-1,2-didehydro-2,3-dihydrobotryococcene (CHEBI:70863) has functional parent C₃₀ botryococcene (CHEBI:70786)
	3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene (CHEBI:70865) has functional parent C₃₀ botryococcene (CHEBI:70786)

IUPAC Name
(6E,10S,11E,13R,16E)-10-ethenyl-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaene

Synonyms	Source
(10S,13R)-10-ethenyl-2,6,10,13,17,21-hexamethyldocosa-2,5,11,16,20-pentaene	SUBMITTER
(10S,13R)-C₃₀ botryococcene	ChEBI
(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyl-10-vinyldocosa-2,6,11,16,20-pentaene	IUPAC

UniProt Name	Source
C₃₀ botryococcene	UniProt

Manual Xrefs	Databases
CPD-10662	MetaCyc

Registry Numbers	Sources
Reaxys:22597362	Reaxys

Citations