Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50071
Common Name:	Protoporphyrin
Systematic Name:	7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid
RefMet Name:	Protoporphyrin
Synonyms:	3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid; 3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoic acid; H2ppIX; Kammerer's prophyrin; PROTOPORPHYRIN IX; ooporphyrin [PubChem Synonyms]
Exact Mass:	562.2580 (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:	C34H34N4O4
InChIKey:	KSFOVUSSGSKXFI-UJJXFSCMSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Tetrapyrroles and derivatives [C0001455]
ClassyFire subclass:	Porphyrins [C0000212]
ClassyFire direct parent:	Porphyrins [C0000212]
SMILES:	C=Cc1c(C)c2/C=C/C(=C(CCC(=O)O)C(=N3)/C=c/c(CCC(=O)O)c(C)/c(=C/C4=N/C(=Cc1[nH]2)/C(=C4C=C)C)/[nH]3)C
Studies:	Available studies (via RefMet name)

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PubChem CID:	4971
CHEBI ID:	15430
HMDB ID:	HMDB0000241
KEGG ID:	C02191
MetaCyc ID:	PROTOPORPHYRIN_IX
EPA CompTox DB:	DTXCID5028328
Plant Metabolite Hub(Pmhub):	MS000000968

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