CHEBI:187511 - C.I. Acid Blue 3

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. Acid Blue 3
ChEBI ID CHEBI:187511
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H31N2O7S2.C27H31N2O7S2.Ca
Net Charge 0
Average Mass 1159.420
Monoisotopic Mass 1158.27713
InChI InChI=1S/2C27H32N2O7S2.Ca/c2*1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h2*9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);/q;;+2/p-2
InChIKey RTMBGDBBDQKNNZ-UHFFFAOYSA-L
SMILES [Ca+2].S([O-])(=O)(=O)C=1C(C(C2=CC=C(N(CC)CC)C=C2)=C3C=CC(=[N+](CC)CC)C=C3)=CC(O)=C(S([O-])(=O)=O)C1.S([O-])(=O)(=O)C=1C(C(C2=CC=C(N(CC)CC)C=C2)=C3C=CC(=[N+](CC)CC)C=C3)=CC(O)=C(S([O-])(=O)=O)C1
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing C.I. Acid Blue 3 (CHEBI:187511) is a diarylmethane (CHEBI:51614)
IUPAC Name
calcium;4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-6-hydroxybenzene-1,3-disulonate
Manual Xref Database
69519 ChemSpider
View more database links
Registry Number Type Source
3536-49-0 CAS Registry Number ChemIDplus