Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:42:36 UTC
Update Date2022-08-31 06:25:37 UTC
Metabolite IDMMDBc0006555
Metabolite Identification
Common NameDiphenazithionin
Description8-{[9-carboxy-4-(methoxycarbonyl)phenazin-2-yl]sulfanyl}-9-hydroxy-6-(methoxycarbonyl)phenazine-1-carboxylic acid belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring. 8-{[9-carboxy-4-(methoxycarbonyl)phenazin-2-yl]sulfanyl}-9-hydroxy-6-(methoxycarbonyl)phenazine-1-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Synonyms
ValueSource
8-{[9-carboxy-4-(methoxycarbonyl)phenazin-2-yl]sulfanyl}-9-hydroxy-6-(methoxycarbonyl)phenazine-1-carboxylateGenerator
8-{[9-carboxy-4-(methoxycarbonyl)phenazin-2-yl]sulphanyl}-9-hydroxy-6-(methoxycarbonyl)phenazine-1-carboxylateGenerator
8-{[9-carboxy-4-(methoxycarbonyl)phenazin-2-yl]sulphanyl}-9-hydroxy-6-(methoxycarbonyl)phenazine-1-carboxylic acidGenerator
Molecular FormulaC30H18N4O9S
Average Mass610.55
Monoisotopic Mass610.07944935
IUPAC Name8-{[9-carboxy-4-(methoxycarbonyl)phenazin-2-yl]sulfanyl}-9-hydroxy-6-(methoxycarbonyl)phenazine-1-carboxylic acid
Traditional Name8-{[9-carboxy-4-(methoxycarbonyl)phenazin-2-yl]sulfanyl}-9-hydroxy-6-(methoxycarbonyl)phenazine-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC(=O)C1=C2N=C3C=CC=C(C(O)=O)C3=NC2=CC(SC2=CC(C(=O)OC)=C3N=C4C=CC=C(C(O)=O)C4=NC3=C2O)=C1
InChI Identifier
InChI=1S/C30H18N4O9S/c1-42-29(40)15-9-12(10-19-23(15)31-17-7-3-5-13(27(36)37)21(17)33-19)44-20-11-16(30(41)43-2)24-25(26(20)35)34-22-14(28(38)39)6-4-8-18(22)32-24/h3-11,35H,1-2H3,(H,36,37)(H,38,39)
InChI KeyUHLDAFHHLLDMRD-UHFFFAOYSA-N