Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55293
Common Name:	Hematoporphyrin
Systematic Name:	7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid
RefMet Name:	Hematoporphyrin
Synonyms:	7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid; Haematoporphyrin; hematoporphyrin; hematoporphyrin IX [PubChem Synonyms]
Exact Mass:	598.2791 (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:	C34H38N4O6
InChIKey:	UJKPHYRXOLRVJJ-AMPAVEGJSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Tetrapyrroles and derivatives [C0001455]
ClassyFire subclass:	Porphyrins [C0000212]
ClassyFire direct parent:	Porphyrins [C0000212]
SMILES:	CC1=C(CCC(=O)O)C2=N/C/1=C\c1c(C)c(C(C)O)c(/C=C\3/C(=C(C(C)O)C(=N3)/C=c\3/c(C)c(CCC(=O)O)/c(=C/2)/[nH]3)C)[nH]1
Studies:	Available studies (via RefMet name)

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PubChem CID:	11103
CHEBI ID:	36162
HMDB ID:	HMDB0000668
Plant Metabolite Hub(Pmhub):	MS000010130

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