MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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ecgonine methyl ester

	Properties	Image
MNX_ID	MNXM1104153
reference	chebi:59908
formula	C₁₀H₁₈NO₃
global charge	1
mol weight	200.258
InChIKey	QIQNNBXHAYSQRY-UYXSQOIJSA-O
InChI	InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1
SMILES	COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)[NH+]2C

MNX internals

InChI (mnx)	InChI=1/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1
SMILES (mnx)	[CH3:1][N:11]1[C@H:6]2[CH2:3][CH2:4][C@@H:7]1[C@@H:9]([C:10](=[O:13])[O:14][CH3:2])[C@@H:8]([OH:12])[CH2:5]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	9
in models (compartimentalized)	7

Similar chemical compounds in external resources
Identifier	Description
CHEBI:59908 chebi:59908 QIQNNBXHAYSQRY-UYXSQOIJSA-O	ecgonine methyl ester (1R,2R,3S,5S)-3-hydroxy-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane ecgoninium methyl ester(1+)
bigg.metabolite:egme biggM:egme QIQNNBXHAYSQRY-UYXSQOIJSA-N	Ecgonine methyl ester
kegg.compound:C12448 keggC:C12448 QIQNNBXHAYSQRY-ABIFROTESA-N	Ecgonine methyl ester Methyl ecgonine
hmdb:HMDB0006406 QIQNNBXHAYSQRY-ABIFROTESA-N	Ecgonine methyl ester Methyl ecgonine ecgonine methyl ester methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
sabiork.compound:14480 sabiorkM:14480 QIQNNBXHAYSQRY-UYXSQOIJSA-N	Ecgonine methyl ester Methylecgonine
hmdb:HMDB0062751 QIQNNBXHAYSQRY-UYXSQOIJSA-O	Ecgoninium Methyl Ester(1+) (1R,2R,3S,5S)-3-hydroxy-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]octan-8-ium Ecgonine methyl ester Ecgonine methyl ester hydrochloride, (1R-(exo,exo))-isomer Ecgonine methyl ester, (1R-(2-endo,3-exo))-isomer Ecgonine methyl ester, (1R-(2-exo,3-endo))-isomer Ecgonine methyl ester, (1R-(endo,endo))-isomer Ecgonine methyl ester, (1S-(endo,endo))-isomer Methyl ecgonine ecgoninium methyl ester(1+)
seed.compound:cpd09199 seedM:cpd09199 QIQNNBXHAYSQRY-UYXSQOIJSA-O	Methyl ecgonine 2beta-carbomethoxy-3beta-tropine Ecgonine methyl ester ecgonine methyl ester methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate methyl ecgonine
envipath:...933b195ce6b6 envipathM:...933b195ce6b6 QIQNNBXHAYSQRY-UYXSQOIJSA-N	compound 0051077
CHEBI:31529 chebi:31529 QIQNNBXHAYSQRY-UYXSQOIJSA-N	ecgonine methyl ester (1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-ol Methyl ecgonine methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
metacyc.compound:CPD-9777 metacycM:CPD-9777 QIQNNBXHAYSQRY-UYXSQOIJSA-O	ecgonine methyl ester 2beta-carbomethoxy-3beta-tropine methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate methyl ecgonine
vmhM:egme vmhmetabolite:egme QIQNNBXHAYSQRY-ABIFROTESA-N	ecgoninium methyl ester(1+) methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
hmdb:HMDB06406 hmdb:HMDB62751 biggM:M_egme keggC:M_C12448 seedM:M_cpd09199 vmhM:M_egme	secondary/obsolete/fantasy identifier