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vanillylmandelate

Properties

Image

Occurences in reactions

MNX_ID

MNXM730643

	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	8

formula

C₉H₉O₅

charge

-1

mass

197.04555

reference

metacycM:VANILLYL_MANDELATE

InChIKey

CGQCWMIAEPEHNQ-MRVPVSSYSA-M

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)/p-1/t8-/m1/s1

SMILES

COc1cc([C@@H](O)C(=O)[O-])ccc1O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
metacyc.compound:VANILLYL_MANDELATE metacycM:VANILLYL_MANDELATE	vanillylmandelate 3-methoxy-4-hydroxymandelate 4-hydroxy-3-methoxymandelate vanillylmandelic acid
hmdb:HMDB0133489	2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid 2-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate 3-Methoxy-4-hydroxymandelate 3-Methoxy-4-hydroxymandelic acid 4 Hydroxy 3 methoxymandelic acid 4-Hydroxy-3-methoxymandelic acid Acid, 4-hydroxy-3-methoxymandelic Acid, methoxyhydroxymandelic Acid, vanillylmandelic Acid, vanilmandelic Hydroxy(4-hydroxy-3-methoxyphenyl)acetate Hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid Methoxyhydroxymandelic acid Vanillylmandelate Vanillylmandelic acid Vanilmandelate Vanilmandelic acid vanillylmandelic acid
bigg.metabolite:3mox4hoxm biggM:3mox4hoxm	3-Methoxy-4-hydroxymandelate
kegg.compound:C05584 keggC:C05584	3-Methoxy-4-hydroxymandelate Vanillylmandelic acid
seed.compound:cpd03314 seedM:cpd03314	Vanillylmandelic acid 3-Methoxy-4-hydroxymandelate 3-methoxy-4-hydroxymandelate 4-hydroxy-3-methoxymandelate VMA benzeneacetic acid, alpha,4-dihydroxy-3-methoxy- vanillyl mandelate vanillylmandelic acid
CHEBI:27622 chebi:27622	vanillylmandelate 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate 3-Methoxy-4-hydroxymandelate vanilmandelate
CHEBI:20106 chebi:20106	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
chebi:1573 chebi:20105 biggM:M_3mox4hoxm keggC:M_C05584 seedM:M_cpd03314	secondary/obsolete/fantasy identifier