Metabolomics Structure Database

 
MW REGNO: 42459
Common Name:Pyrroloquinoline quinone
Systematic Name:4,5-dioxo-1H,4H,5H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
RefMet Name:Pyrroloquinoline quinone
Synonyms: [PubChem Synonyms]
Exact Mass:
330.0124 (neutral)    Calculate m/z:
Formula:C14H6N2O8
InChIKey:MMXZSJMASHPLLR-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Quinolines and derivatives [C0001253]
ClassyFire subclass:Pyrroloquinolines [C0001734]
ClassyFire direct parent:Pyrroloquinoline quinones [C0000005]
SMILES:O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:1024
CHEBI ID:18315
HMDB ID:HMDB0013636
KEGG ID:C00113
Chemspider ID:997
MetaCyc ID:PQQ
Plant Metabolite Hub(Pmhub):MS000016801

Calculated physicochemical properties (?):

Heavy Atoms: 24  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 3  
van der Waals Molecular volume: 257.80 Å3 molecule-1  
Toplogical Polar Sufrace Area: 174.72 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 9  
logP: 0.39  
Molar Refractivity: 73.49  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

  logo