Metabolomics Structure Database

 
MW REGNO: 51337
Common Name:Uroporphyrin I
Systematic Name:3,8,13,18-tetrakis(carboxymethyl)porphyrin-2,7,12,17-tetrapropanoic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
830.2283 (neutral)    Calculate m/z:
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:O=C(O)CCC1=C(CC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)O)c5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O
Studies:-

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External database links:

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

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

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