Allura red AC (CHEBI:172687)

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CHEBI:172687 - Allura red AC

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ChEBI ID	CHEBI:172687
ChEBI Name	Allura red AC
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C18H14N2O8S2.2Na
Net Charge	0
Average Mass	496.430
Monoisotopic Mass	495.99870
SMILES	COc1cc(S(=O)(=O)[O-])c(C)cc1/N=N/c1c(O)ccc2cc(S(=O)(=O)[O-])ccc12.[Na+].[Na+]
InChI	InChI=1S/C18H16N2O8S2.2Na/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;
InChIKey	CEZCCHQBSQPRMU-LLIZZRELSA-L

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	blood plasma (BTO:0000131)	MetaboLights (MTBLS2633)

ChEBI Ontology

Outgoing Relation(s)
	Allura red AC (CHEBI:172687) is a naphthalenesulfonic acid (CHEBI:36336)

IUPAC Name
disodium;6-hydroxy-5-[(2-methoxy-5-methyl-4-sulonatophenyl)diazenyl]naphthalene-2-sulonate

Manual Xrefs	Databases
23242907	ChemSpider