Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51711
Common Name:	Coproporphyrin I
Systematic Name:	3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
RefMet Name:	Coproporphyrin I
Synonyms:	[PubChem Synonyms]
Exact Mass:	654.2690 (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:	C36H38N4O8
InChIKey:	VORBHEGMEBOMMB-JRHDEHKPSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Tetrapyrroles and derivatives [C0001455]
ClassyFire subclass:	Porphyrins [C0000212]
ClassyFire direct parent:	Porphyrins [C0000212]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1c(CCC(=O)O)c2/C=C\3/C(=C(CCC(=O)O)C(=N3)/C=c\3/c(C)c(CCC(=O)O)/c(=C/C4=N/C(=C\c1[nH]2)/C(=C4C)CCC(=O)O)/[nH]3)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68271
CHEBI ID:	28421
HMDB ID:	HMDB0000643
KEGG ID:	C05769
Plant Metabolite Hub(Pmhub):	MS000018857

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