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CHEBI:171726 - Orange B

ChEBI IDCHEBI:171726
ChEBI NameOrange B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H16N4O9S2.2Na
Net Charge0
Average Mass590.503
Monoisotopic Mass590.01541
SMILESCCOC(=O)c1nn(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]
InChIInChI=1S/C22H18N4O9S2.2Na/c1-2-35-22(28)20-19(21(27)26(25-20)13-7-9-14(10-8-13)36(29,30)31)24-23-17-11-12-18(37(32,33)34)16-6-4-3-5-15(16)17;;/h3-12,25H,2H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b24-23+;;
InChIKeyCWEKGCILYDRKNV-KPOOZVEVSA-L
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
Pooled sample (NCIT:C45910) MetaboLights (MTBLS2128)
blood plasma (BTO:0000131) MetaboLights (MTBLS2128)
ChEBI Ontology
Outgoing Relation(s)
Orange B (CHEBI:171726) is a naphthalenesulfonic acid (CHEBI:36336)
IUPAC Name 
disodium;4-[[5-ethoxycarbonyl-3-oxo-2-(4-sulonatophenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulonate