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

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ecgonine

	Properties	Image
MNX_ID	MNXM1106116
reference	chebi:4743
formula	C₉H₁₅NO₃
global charge	0
mol weight	185.223
InChIKey	PHMBVCPLDPDESM-FKSUSPILSA-N
InChI	InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1
SMILES	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2

MNX internals

InChI (mnx)	InChI=1/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1
SMILES (mnx)	[CH3:1][N:10]1[C@H:5]2[CH2:2][CH2:3][C@@H:6]1[C@@H:8]([C:9](=[O:12])[OH:13])[C@@H:7]([OH:11])[CH2:4]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	2

Similar chemical compounds in external resources
Identifier	Description
CHEBI:4743 chebi:4743 PHMBVCPLDPDESM-FKSUSPILSA-N	ecgonine (-)-Ecgonine (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid 1-Ecgonine 3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylic acid 3beta-hydroxy-2beta-tropanecarboxylic acid Ecgonine [1R*-(Exo,exo)]-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CHEBI:176716 chebi:176716 PHMBVCPLDPDESM-RLXKETGRSA-N	(2R,3S)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
bigg.metabolite:ecgon biggM:ecgon PHMBVCPLDPDESM-FKSUSPILSA-M	Ecgon
seed.compound:cpd07744 seedM:cpd07744 kegg.compound:C10858 keggC:C10858 PHMBVCPLDPDESM-RLXKETGRSA-N	Ecgonine
hmdb:HMDB0006548 PHMBVCPLDPDESM-RLXKETGRSA-N	Ecgonine (2R,3S)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid 3-b-Hydroxy-2-b-tropanecarboxylic acid 3-beta-Hydroxy-2-beta-tropanecarboxylic acid Ecgonine acetate, (1R-(exo,exo))-isomer Ecgonine hydrochloride Ecgonine, (1R-(2-endo,3-exo))-isomer Ekgonin L-Ecgonine ecgonine
vmhM:ecgon vmhmetabolite:ecgon PHMBVCPLDPDESM-FKSUSPILSA-M	ecgonine (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
hmdb:HMDB06548 biggM:M_ecgon keggC:M_C10858 seedM:M_cpd07744 vmhM:M_ecgon	secondary/obsolete/fantasy identifier