CHEBI:171726 - Orange B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Orange B
ChEBI ID CHEBI:171726
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H16N4O9S2.Na.Na
Net Charge 0
Average Mass 590.490
Monoisotopic Mass 590.01541
InChI InChI=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+;;
InChIKey CWEKGCILYDRKNV-KPOOZVEVSA-L
SMILES S([O-])(=O)(=O)C=1C=2C(C(\N=N\C3=C(NN(C4=CC=C(S([O-])(=O)=O)C=C4)C3=O)C(OCC)=O)=CC1)=CC=CC2.[Na+].[Na+]
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in Pooled sample (NCIT:C45910). of strain [] See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). of strain [] See: MetaboLights Study
ChEBI Ontology
Outgoing 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