(E)-endo-beta-bergamoten-12-oic acid (CHEBI:131506)

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CHEBI:131506 - (E)-endo-β-bergamoten-12-oic acid

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ChEBI ID	CHEBI:131506
ChEBI Name	(E)-endo-β-bergamoten-12-oic acid
Stars
ASCII Name	(E)-endo-beta-bergamoten-12-oic acid
Definition	A sesquiterpenoid that is (+)-endo-β-bergamotene in which one of the methyl groups attached to the C=C double bond in the side-chain has been oxidised to form the corresponding carboxylic acid.
Last Modified	15 November 2016
Submitter	mwilliams
Downloads	Molfile

Formula	C15H22O2
Net Charge	0
Average Mass	234.339
Monoisotopic Mass	234.16198
SMILES	C=C1CC[C@H]2C[C@@H]1[C@@]2(C)CC/C=C(\C)C(=O)O
InChI	InChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5,12-13H,1,4,6-9H2,2-3H3,(H,16,17)/b11-5+/t12-,13-,15-/m0/s1
InChIKey	SAMAJCLBXKAWIT-KFCMCJRJSA-N

Roles Classification

Chemical Role:	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:	plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application:	insecticide Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.

ChEBI Ontology

Outgoing Relation(s)
	(E)-endo-β-bergamoten-12-oic acid (CHEBI:131506) has parent hydride (+)-endo-β-bergamotene (CHEBI:61678)
	(E)-endo-β-bergamoten-12-oic acid (CHEBI:131506) has role insecticide (CHEBI:24852)
	(E)-endo-β-bergamoten-12-oic acid (CHEBI:131506) has role plant metabolite (CHEBI:76924)
	(E)-endo-β-bergamoten-12-oic acid (CHEBI:131506) is a bridged compound (CHEBI:35990)
	(E)-endo-β-bergamoten-12-oic acid (CHEBI:131506) is a sesquiterpenoid (CHEBI:26658)
	(E)-endo-β-bergamoten-12-oic acid (CHEBI:131506) is a α,β-unsaturated monocarboxylic acid (CHEBI:79020)

IUPAC Name
(2E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidenebicyclo[3.1.1]heptan-6-yl]pent-2-enoic acid

Synonyms	Source
(+)-(E)-endo-β-bergamoten-12-oic acid	ChEBI
(+)-(E)-endo-β-bergamotenoic acid	ChEBI
(E)-endo-β-bergamotenoic acid	ChEBI
β-(E)-endo-bergamoten-12-oic acid	ChEBI

Manual Xrefs	Databases
28283628	ChemSpider

Registry Numbers	Sources
Reaxys:5010007	Reaxys

Citations