Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37157
Common Name:	Porphobilinogen
Systematic Name:	3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
RefMet Name:	Porphobilinogen
Synonyms:	[PubChem Synonyms]
Exact Mass:	226.0954 (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:	C10H14N2O4
InChIKey:	QSHWIQZFGQKFMA-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	Aralkylamines [C0003899]
MoNA MS spectra:	View MS spectra
SMILES:	C(CC(=O)O)c1c[nH]c(CN)c1CC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1021
CHEBI ID:	17381
HMDB ID:	HMDB0000245
KEGG ID:	C00931
Chemspider ID:	995
METLIN ID:	76
MetaCyc ID:	PORPHOBILINOGEN
EPA CompTox DB:	DTXCID3040641
Plant Metabolite Hub(Pmhub):	MS000000949

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