C.I. Direct Red 45 (CHEBI:180759)

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CHEBI:180759 - C.I. Direct Red 45

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ChEBI ID	CHEBI:180759
ChEBI Name	C.I. Direct Red 45
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C24H17N3O7S3.Na
Net Charge	+1
Average Mass	578.605
Monoisotopic Mass	578.01208
SMILES	Cc1ccc2nc(-c3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4O)cc3)sc2c1S(=O)(=O)O.[Na+]
InChI	InChI=1S/C24H17N3O7S3.Na/c1-13-6-11-18-22(23(13)37(32,33)34)35-24(25-18)14-7-9-15(10-8-14)26-27-19-12-20(36(29,30)31)16-4-2-3-5-17(16)21(19)28;/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34);/q;+1/b27-26+;
InChIKey	LMGRYSKYVOBTBB-JGUILPGDSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	blood serum (BTO:0000133)	Article

ChEBI Ontology

Outgoing Relation(s)
	C.I. Direct Red 45 (CHEBI:180759) is a naphthalenesulfonic acid (CHEBI:36336)

IUPAC Name
sodium;2-[4-[(1-hydroxy-4-sulonaphthalen-2-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulonic acid