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sodium caffeine benzoate

Properties

Image

Occurences in reactions

MNX_ID

MNXM161113

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

formula

C₁₅H₁₅N₄NaO₄

charge

mass

338.0991

reference

InChIKey

JWBPVFVNISJVEM-UHFFFAOYSA-M

InChI

InChI=1S/C8H10N4O2.C7H6O2.Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6;/h4H,1-3H3;1-5H,(H,8,9);/q;;+1/p-1

SMILES

Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C([O-])c1ccccc1.[Na+]

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:32140 chebi:32140	sodium caffeine benzoate Annaca caffeine and sodium benzoate caffeine benzoic acid sodium salt caffeine sodium benzoate sodium 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione benzoate sodium benzoate and caffeine sodium benzoate--1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
kegg.drug:D02409 keggD:D02409	Caffeine and sodium benzoate (JP18) Annaca (TN) Sodium caffeine benzoate
seed.compound:cpd09425 seedM:cpd09425 kegg.compound:C13403 keggC:C13403	Sodium caffeine benzoate
keggC:M_C13403 keggD:M_D02409 seedM:M_cpd09425	secondary/obsolete/fantasy identifier