Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37600
Common Name:	Protoporphyrinogen IX
Systematic Name:	3-[20-(2-carboxyethyl)-9,14-diethenyl-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:	Protoporphyrinogen IX
Synonyms:	[PubChem Synonyms]
Exact Mass:	568.3050 (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:	C34H40N4O4
InChIKey:	UHSGPDMIQQYNAX-UHFFFAOYSA-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)c2Cc3c(C)c(CCC(=O)O)c(Cc4c(CCC(=O)O)c(C)c(Cc5c(C=C)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:	121893
CHEBI ID:	15435
HMDB ID:	HMDB0001097
KEGG ID:	C01079
Chemspider ID:	108741
METLIN ID:	6003
MetaCyc ID:	PROTOPORPHYRINOGEN
Plant Metabolite Hub(Pmhub):	MS000017083

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