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

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Apional

	Properties	Image
MNX_ID	MNXM119257
reference	chebi:174212
formula	C₁₂H₁₂O₅
global charge	0
mol weight	236.223
InChIKey	WTHYSOXPCHPBOG-ONEGZZNKSA-N
InChI	InChI=1S/C12H12O5/c1-14-9-6-8(4-3-5-13)10(15-2)12-11(9)16-7-17-12/h3-6H,7H2,1-2H3/b4-3+
SMILES	COC1=CC(/C=C/C=O)=C(OC)C2=C1OCO2

MNX internals

InChI (mnx)	InChI=1/C12H12O5/c1-14-9-6-8(4-3-5-13)10(15-2)12-11(9)16-7-17-12/h3-6H,7H2,1-2H3/b4-3+
SMILES (mnx)	[CH3:1][O:14][C:9]1=[C:11]2[C:12](=[C:10]([O:15][CH3:2])[C:8](/[CH:4]=[CH:3]/[CH:5]=[O:13])=[CH:6]1)[O:17][CH2:7][O:16]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:174212 chebi:174212 WTHYSOXPCHPBOG-ONEGZZNKSA-N	Apional (E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-enal
hmdb:HMDB0033096 WTHYSOXPCHPBOG-ONEGZZNKSA-N	Apional (2E)-3-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal 2,5-Dimethoxy-3,4-methylenedioxycinnamaldehyde 3-(2,5-Dimethoxy-3,4-methylenedioxyphenyl)-2-propenal
hmdb:HMDB33096	secondary/obsolete/fantasy identifier