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O-benzoylecgonine 5-carboxypentyl ester

Go to external page http://purl.obolibrary.org/obo/CHEBI_63312

An azabicycloalkane that consists of ecgonine having benzoyl and 5-carboxypentyl groups attached to the hydroxy and carboxy functions respectively.

Term info

Label

O-benzoylecgonine 5-carboxypentyl ester

Synonyms
  • 6-({[(R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-yl]carbonyl}oxy)hexanoic acid
database cross reference
Subsets

3_STAR

IUPAC NAME
6-({[(R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-yl]carbonyl}oxy)hexanoic acid [ IUPAC ]

charge

0

formula

C22H29NO6

has obo namespace

chebi_ontology

has related synonym

GNC hapten, ecgonine benzoate 5-carboxypentyl ester, GNC

id

CHEBI:63312

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

mass

403.46880

monoisotopicmass

403.19949

smiles

[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OCCCCCC(O)=O)N2C