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

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Anomurine

	Properties	Image
MNX_ID	MNXM119229
reference	chebi:174630
formula	C₂₀H₂₅NO₄
global charge	0
mol weight	343.423
InChIKey	CMQSBRRTRZPLHE-UHFFFAOYSA-N
InChI	InChI=1S/C20H25NO4/c1-22-14-7-5-13(6-8-14)11-17-16-12-18(23-2)20(25-4)19(24-3)15(16)9-10-21-17/h5-8,12,17,21H,9-11H2,1-4H3
SMILES	COC1=CC=C(CC2NCCC3=C2C=C(OC)C(OC)=C3OC)C=C1

MNX internals

InChI (mnx)	InChI=1/C20H25NO4/c1-22-14-7-5-13(6-8-14)11-17-16-12-18(23-2)20(25-4)19(24-3)15(16)9-10-21-17/h5-8,12,17,21H,9-11H2,1-4H3/t17?
SMILES (mnx)	[CH3:1][O:22][C:14]1=[CH:8][CH:6]=[C:13]([CH2:11][CH:17]2[C:16]3=[C:15]([CH2:9][CH2:10][NH:21]2)[C:19]([O:24][CH3:3])=[C:20]([O:25][CH3:4])[C:18]([O:23][CH3:2])=[CH:12]3)[CH:5]=[CH:7]1

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:174630 chebi:174630 CMQSBRRTRZPLHE-UHFFFAOYSA-N	Anomurine 5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
hmdb:HMDB0030270 CMQSBRRTRZPLHE-UHFFFAOYSA-N	Anomurine 1,2,3,4-Tetrahydro-5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline, 9ci 5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
hmdb:HMDB30270	secondary/obsolete/fantasy identifier