Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37593
Common Name:	Uroporphyrinogen III
Systematic Name:	3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid
RefMet Name:	Uroporphyrinogen III
Synonyms:	[PubChem Synonyms]
Exact Mass:	836.2752 (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:	C40H44N4O16
InChIKey:	HUHWZXWWOFSFKF-UHFFFAOYSA-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)c2Cc3c(CCC(=O)O)c(CC(=O)O)c(Cc4c(CCC(=O)O)c(CC(=O)O)c(Cc5c(CC(=O)O)c(CCC(=O)O)c(Cc1[nH]2)[nH]5)[nH]4)[nH]3
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1179
CHEBI ID:	15437
HMDB ID:	HMDB0001086
KEGG ID:	C01051
Chemspider ID:	1146
METLIN ID:	79
MetaCyc ID:	UROPORPHYRINOGEN-III
EPA CompTox DB:	DTXCID3095935
Plant Metabolite Hub(Pmhub):	MS000017071

Calculated physicochemical properties (?):

Heavy Atoms:	60
Rings:	5
Aromatic Rings:	4
Rotatable Bonds:	20
van der Waals Molecular volume:	737.56 Å3 molecule-1
Toplogical Polar Sufrace Area:	361.56 Å2 molecule-1
Hydrogen Bond Donors:	12
Hydrogen Bond Acceptors:	16
logP:	1.63
Molar Refractivity:	203.31
Fraction sp3 Carbons:	0.40
sp3 Carbons:	16

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