CHEBI:180759 - C.I. Direct Red 45

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 C.I. Direct Red 45
ChEBI ID CHEBI:180759
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H17N3O7S3.Na
Net Charge +1
Average Mass 578.580
Monoisotopic Mass 578.01208
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
SMILES S(O)(=O)(=O)C=1C=2SC(=NC2C=CC1C)C3=CC=C(\N=N\C4=C(O)C=5C(C(S(O)(=O)=O)=C4)=CC=CC5)C=C3.[Na+]
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133).
ChEBI Ontology
Outgoing 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