Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37689
Common Name:	Coproporphyrinogen III
Systematic Name:	3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetramethyl-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:	Coproporphyrinogen III
Synonyms:	[PubChem Synonyms]
Exact Mass:	660.3159 (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:	C36H44N4O8
InChIKey:	NIUVHXTXUXOFEB-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Tetrapyrroles and derivatives [C0001455]
ClassyFire subclass:	Porphyrins [C0000212]
ClassyFire direct parent:	Porphyrins [C0000212]
SMILES:	Cc1c(CCC(=O)O)c2Cc3c(C)c(CCC(=O)O)c(Cc4c(C)c(CCC(=O)O)c(Cc5c(CCC(=O)O)c(C)c(Cc1[nH]2)[nH]5)[nH]4)[nH]3
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	321
CHEBI ID:	15439
HMDB ID:	HMDB0001261
KEGG ID:	C03263
Chemspider ID:	315
METLIN ID:	6116
MetaCyc ID:	COPROPORPHYRINOGEN_III
EPA CompTox DB:	DTXCID80103366
Plant Metabolite Hub(Pmhub):	MS000017869

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