Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
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:	c1c(c2c3c(cc(C(=O)O)[nH]3)C(=O)C(=O)c2nc1C(=O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

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

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