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

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(R)-N-methylcoclaurine

	Properties	Image
MNX_ID	MNXM6558
reference	chebi:57755
formula	C₁₈H₂₂NO₃
global charge	1
mol weight	300.378
InChIKey	BOKVLBSSPUTWLV-MRXNPFEDSA-O
InChI	InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m1/s1
SMILES	COC1=CC2=C(C=C1O)[C@@H](CC1=CC=C(O)C=C1)[NH+](C)CC2

MNX internals

InChI (mnx)	InChI=1/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m1/s1
SMILES (mnx)	[CH3:1][N:19]1[CH2:8][CH2:7][C:13]2=[CH:10][C:18]([O:22][CH3:2])=[C:17]([OH:21])[CH:11]=[C:15]2[C@H:16]1[CH2:9][C:12]1=[CH:4][CH:6]=[C:14]([OH:20])[CH:5]=[CH:3]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	13
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57755 chebi:57755 BOKVLBSSPUTWLV-MRXNPFEDSA-O	(R)-N-methylcoclaurine (1R)-7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium (R)-N-methylcoclaurinium (R)-N-methylcoclaurinium cation (R)-N-methylcoclaurinium(1+)
seed.compound:cpd03107 seedM:cpd03107 BOKVLBSSPUTWLV-MRXNPFEDSA-O	(R)-N-Methylcoclaurine (R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2- methyl-7-isoquinolinol (R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol (R)-1,2,3,4-tetrahydro-1-[ (4-hydroxyphenyl) methyl ] -6-methoxy-2-methyl-7-isoquinolinol (R)-N-methylcoclaurine
kegg.compound:C05243 keggC:C05243 BOKVLBSSPUTWLV-MRXNPFEDSA-N	(R)-N-Methylcoclaurine (R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol
CHEBI:16387 chebi:16387 BOKVLBSSPUTWLV-MRXNPFEDSA-N	(R)-N-methylcoclaurine (1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol (R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol (R)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol (R)-N-Methylcoclaurine
metacyc.compound:R-N-METHYLCOCLAURINE metacycM:R-N-METHYLCOCLAURINE BOKVLBSSPUTWLV-MRXNPFEDSA-O	(R)-N-methylcoclaurine (R)-1,2,3,4-tetrahydro-1-[ (4-hydroxyphenyl) methyl ] -6-methoxy-2-methyl-7-isoquinolinol
chebi:10992 chebi:10993 chebi:18677 chebi:346 keggC:M_C05243 seedM:M_cpd03107	secondary/obsolete/fantasy identifier