Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51337
Common Name:	Uroporphyrin I
Systematic Name:	3,8,13,18-tetrakis(carboxymethyl)porphyrin-2,7,12,17-tetrapropanoic acid
RefMet Name:	Uroporphyrin I
Synonyms:	[PubChem Synonyms]
Exact Mass:	830.2283 (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:	C40H38N4O16
InChIKey:	DAFUFNRZWDWXJP-JRHDEHKPSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Tetrapyrroles and derivatives [C0001455]
ClassyFire subclass:	Porphyrins [C0000212]
ClassyFire direct parent:	Porphyrins [C0000212]
SMILES:	C(CC(=O)O)c1c(CC(=O)O)c2/C=C/C(=C(CC(=O)O)C(=N3)/C=c/c(CCC(=O)O)c(CC(=O)O)/c(=C/C4=N/C(=Cc1[nH]2)/C(=C4CCC(=O)O)CC(=O)O)/[nH]3)CCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	72424
CHEBI ID:	27484
HMDB ID:	HMDB0000936
KEGG ID:	C05767
EPA CompTox DB:	DTXCID401034511
Plant Metabolite Hub(Pmhub):	MS000018855

Calculated physicochemical properties (?):

Heavy Atoms:	60
Rings:	5
Aromatic Rings:	1
Rotatable Bonds:	20
van der Waals Molecular volume:	762.34 Å3 molecule-1
Toplogical Polar Sufrace Area:	350.94 Å2 molecule-1
Hydrogen Bond Donors:	10
Hydrogen Bond Acceptors:	18
logP:	3.39
Molar Refractivity:	206.59
Fraction sp3 Carbons:	0.30
sp3 Carbons:	12

Human Pathway links:

HMDB and KEGG 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