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ecgonine benzoate

MNXM51786 is deprecated and here replaced by MNXM737557
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM737557 Image of MNXM737557
referencechebi:41001
formulaC16H19NO4
global charge0
mol weight289.331
InChIKeyGVGYEFKIHJTNQZ-RFQIPJPRSA-N
InChIInChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)C1=CC=CC=C1)C2
MNX internals
InChI (mnx)InChI=1/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 Image of MNXM737557
SMILES (mnx)[CH3:1][N:17]1[C@H:11]2[CH2:7][CH2:8][C@@H:12]1[C@@H:14]([C:15](=[O:18])[OH:19])[C@@H:13]([O:21][C:16]([C:10]1=[CH:5][CH:3]=[CH:2][CH:4]=[CH:6]1)=[O:20])[CH2:9]2
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-5693712
reactomeM:R-ALL-5693712
CHEBI:41001
chebi:41001
GVGYEFKIHJTNQZ-RFQIPJPRSA-N 		ecgonine benzoate
(-)-benzoylecgonine
(1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
(1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid
3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
BCG
BEG
Benzoylecgonine
O-Benzoyl-(-)-ecgonine
O-benzoylecgonine

seed.compound:cpd07733
seedM:cpd07733
GVGYEFKIHJTNQZ-RFQIPJPRSA-N 		Benzoylecgonine
benzoylecgonine

metacyc.compound:CPD-14389
metacycM:CPD-14389
GVGYEFKIHJTNQZ-RFQIPJPRSA-N 		benzoylecgonine

envipath:...3efc551faf6c
envipathM:...3efc551faf6c
GVGYEFKIHJTNQZ-RFQIPJPRSA-M 		compound 0051076

chebi:3041
seedM:M_cpd07733 		secondary/obsolete/fantasy identifier