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

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vanillylmandelic acid

MNXM163196 is deprecated and here replaced by MNXM1371258
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1371258
reference	chebi:20106
formula	C₉H₁₀O₅
global charge	0
mol weight	198.174
InChIKey	CGQCWMIAEPEHNQ-UHFFFAOYSA-N
InChI	InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
SMILES	COC1=C(O)C=CC(C(O)C(=O)O)=C1

MNX internals

InChI (mnx)	InChI=1/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8?
SMILES (mnx)	[CH3:1][O:14][C:7]1=[C:6]([OH:10])[CH:3]=[CH:2][C:5]([CH:8]([C:9](=[O:12])[OH:13])[OH:11])=[CH:4]1

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:20106 chebi:20106 CGQCWMIAEPEHNQ-UHFFFAOYSA-N	vanillylmandelic acid 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid 3-methoxy-4-hydroxymandelic acid Vanillylmandelic acid Vanilmandelic acid hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid
bigg.metabolite:3mox4hoxm biggM:3mox4hoxm CGQCWMIAEPEHNQ-UHFFFAOYSA-M	3-Methoxy-4-hydroxymandelate
kegg.compound:C05584 keggC:C05584 CGQCWMIAEPEHNQ-UHFFFAOYSA-N	3-Methoxy-4-hydroxymandelate Vanillylmandelic acid
hmdb:HMDB0304531 CGQCWMIAEPEHNQ-UHFFFAOYSA-M	vanillyl mandelate 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate 3-Methoxy-4-hydroxymandelate 3-Methoxy-4-hydroxymandelic acid Vanillyl mandelic acid Vanillylmandelic acid Vanilmandelate Vanilmandelic acid vanilmandelate
CHEBI:27622 chebi:27622 CGQCWMIAEPEHNQ-UHFFFAOYSA-M	vanillylmandelate 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate 3-Methoxy-4-hydroxymandelate vanilmandelate
chebi:1573 chebi:20105 biggM:M_3mox4hoxm keggC:M_C05584	secondary/obsolete/fantasy identifier