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

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neopinone

	Properties	Image
MNX_ID	MNXM2268
reference	chebi:59950
formula	C₁₈H₂₀NO₃
global charge	1
mol weight	298.362
InChIKey	LJVKMVSYTWPNGA-UUWFMWQGSA-O
InChI	InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1
SMILES	COC1=CC=C2C[C@@H]3C4=CCC(=O)[C@@H]5OC1=C2[C@]45CC[NH+]3C

MNX internals

InChI (mnx)	InChI=1/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/t12-,17+,18+/m1/s1
SMILES (mnx)	[CH3:1][N:19]1[CH2:8][CH2:7][C@@:18]23[C:11]4=[CH:4][CH2:5][C:13](=[O:20])[C@@H:17]2[O:22][C:16]2=[C:14]([O:21][CH3:2])[CH:6]=[CH:3][C:10](=[C:15]23)[CH2:9][C@H:12]41

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:59950 chebi:59950 LJVKMVSYTWPNGA-UUWFMWQGSA-O	neopinone 3-methoxy-17-methyl-6-oxo-8,14-didehydro-4,5alpha-epoxymorphinan-17-ium neopinone(1+)
kegg.compound:C06172 keggC:C06172 vmhM:npn vmhmetabolite:npn LJVKMVSYTWPNGA-UUWFMWQGSA-N LJVKMVSYTWPNGA-UWPQDFKNSA-N	Neopinone
seed.compound:cpd03682 seedM:cpd03682 LJVKMVSYTWPNGA-UUWFMWQGSA-O	Neopinone neopinone
CHEBI:7510 chebi:7510 LJVKMVSYTWPNGA-UUWFMWQGSA-N	neopinone (5alpha)-8,14-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-one 3-methoxy-17-methyl-8,14-didehydro-4,5alpha-epoxymorphinan-6-one neopinon
metacyc.compound:CPD-7712 metacycM:CPD-7712 LJVKMVSYTWPNGA-UUWFMWQGSA-O	neopinone 3-methoxy-17-methyl-8,14-didehydro-4,5a-epoxymorphinan-6-one
keggC:M_C06172 seedM:M_cpd03682 vmhM:M_npn	secondary/obsolete/fantasy identifier