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

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Oblongine

	Properties	Image
MNX_ID	MNXM128810
reference	chebi:175045
formula	C₁₉H₂₄NO₃
global charge	1
mol weight	314.405
InChIKey	POJZOQWVMMYVBU-UHFFFAOYSA-O
InChI	InChI=1S/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1
SMILES	COC1=C(O)C2=C(C=C1)CC[N+](C)(C)C2CC1=CC=C(O)C=C1

MNX internals

InChI (mnx)	InChI=1/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/t16?
SMILES (mnx)	[CH3:1][N+:20]1([CH3:2])[CH2:11][CH2:10][C:14]2=[C:18]([CH:16]1[CH2:12][C:13]1=[CH:5][CH:8]=[C:15]([OH:21])[CH:7]=[CH:4]1)[C:19]([O-:22])=[C:17]([O:23][CH3:3])[CH:9]=[CH:6]2

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:175045 chebi:175045 POJZOQWVMMYVBU-UHFFFAOYSA-O	Oblongine 1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol
hmdb:HMDB0040697 POJZOQWVMMYVBU-UHFFFAOYSA-O	Oblongine 1,2,3,4-tetrahydro-8-Hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethylisoquinolinium 8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium 8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium Oblongine chloride Oblongine chloride, (+-)-isomer Oblongine chloride, (-)-isomer Oblongine?
hmdb:HMDB40697	secondary/obsolete/fantasy identifier