CHEBI:63312 - O-benzoylecgonine 5-carboxypentyl ester

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ChEBI Name O-benzoylecgonine 5-carboxypentyl ester
ChEBI ID CHEBI:63312
ChEBI ASCII Name O-benzoylecgonine 5-carboxypentyl ester
Definition An azabicycloalkane that consists of ecgonine having benzoyl and 5-carboxypentyl groups attached to the hydroxy and carboxy functions respectively.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C22H29NO6
Net Charge 0
Average Mass 403.46880
Monoisotopic Mass 403.19949
InChI InChI=1S/C22H29NO6/c1-23-16-11-12-17(23)20(22(27)28-13-7-3-6-10-19(24)25)18(14-16)29-21(26)15-8-4-2-5-9-15/h2,4-5,8-9,16-18,20H,3,6-7,10-14H2,1H3,(H,24,25)/t16-,17+,18-,20+/m0/s1
InChIKey SORJFXHTZLIBBZ-HLNWXESRSA-N
SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OCCCCCC(O)=O)N2C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): hapten
Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing O-benzoylecgonine 5-carboxypentyl ester (CHEBI:63312) has functional parent ecgonine (CHEBI:4743)
O-benzoylecgonine 5-carboxypentyl ester (CHEBI:63312) has role hapten (CHEBI:59174)
O-benzoylecgonine 5-carboxypentyl ester (CHEBI:63312) is a azabicycloalkane (CHEBI:38295)
O-benzoylecgonine 5-carboxypentyl ester (CHEBI:63312) is a benzoate ester (CHEBI:36054)
O-benzoylecgonine 5-carboxypentyl ester (CHEBI:63312) is a monocarboxylic acid (CHEBI:25384)
IUPAC Name
6-({[(R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-yl]carbonyl}oxy)hexanoic acid
Synonyms Sources
ecgonine benzoate 5-carboxypentyl ester ChEBI
GNC ChEBI
GNC hapten ChEBI
Registry Number Type Source
9957318 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
11469854 PubMed citation Europe PMC
Last Modified
01 December 2011