RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138927
RefMet name	Porphobilinogen
Systematic name	3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
Synonyms	PubChem Synonyms
Exact mass	226.095358 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C10H14N2O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37157 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)
InChIKey	QSHWIQZFGQKFMA-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CC(=O)O)c1c[nH]c(CN)c1CC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic nitrogen compounds
Main Class	Amines
Sub Class	Aralkylamines
Distribution of Porphobilinogen in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Porphobilinogen
External Links
Pubchem CID	1021
ChEBI ID	17381
KEGG ID	C00931
HMDB ID	HMDB0000245
Chemspider ID	995
MetaCyc ID	PORPHOBILINOGEN
EPA CompTox	DTXCID3040641
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Porphobilinogen

Rxn ID	KEGG Reaction	Enzyme
R00036	2 5-Aminolevulinate <=> Porphobilinogen + 2 H2O	5-aminolevulinate hydro-lyase (adding 5-aminolevulinate and cyclizing
R00084	4 Porphobilinogen + H2O <=> Hydroxymethylbilane + 4 Ammonia	porphobilinogen:(4-[2-carboxyethyl]-3-[carboxymethyl]pyrrol-2-yl)methyltransferase (hydrolysing)

Table of KEGG human pathways containing Porphobilinogen

Pathway ID	Human Pathway	# of reactions
hsa00860	Porphyrin and chlorophyll metabolism	2