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]
Massbank MS spectra:	View MS spectra
SMILES:	CC1=C(C(C)O)c2cc3[nH]c(cc4[n]c(cc5[nH]c(cc1[n]2)c(C(C)O)c5C)C(C)=C4CCC(O)=O)c(CCC(O)=O)c3C
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms:	44
Rings:	5
Aromatic Rings:	1
Rotatable Bonds:	8
van der Waals Molecular volume:	586.48 Å3 molecule-1
Toplogical Polar Sufrace Area:	167.60 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	8
logP:	5.54
Molar Refractivity:	170.25
Fraction sp3 Carbons:	0.35
sp3 Carbons:	12

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