Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38080
Common Name:	Uroporphyrinogen I
Systematic Name:	3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-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
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:	QTTNOSKSLATGQB-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(CCC(=O)O)c(CC(=O)O)c(Cc1[nH]2)[nH]5)[nH]4)[nH]3
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440775
CHEBI ID:	28766
HMDB ID:	HMDB0002211
KEGG ID:	C05766
Chemspider ID:	389644
METLIN ID:	6550
MetaCyc ID:	CPD-11444
Plant Metabolite Hub(Pmhub):	MS000018854

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