Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69769
Common Name:	CHEBI:15433
Systematic Name:	magnesium;3-[18-(3-methoxy-3-oxo-propanoyl)-3,7,12,17-tetramethyl-8,13-divinyl-porphyrin-22,24-diid-2-yl]propanoic acid
Synonyms:	AC1L9EN5; C11830; 13(1)-Oxo-Mg-protoporphyrin IX 13-monomethyl ester [PubChem Synonyms]
Exact Mass:	612.2223 (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:	C35H32MgN4O5
InChIKey:	IOQIILLGNAOXJE-JXBSUKTBSA-L
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Tetrapyrroles and derivatives [C0001455]
ClassyFire subclass:	Metallotetrapyrroles [C0001926]
ClassyFire direct parent:	Metalloporphyrins [C0000452]
SMILES:	C=Cc1c(C)/c/2=C/C3=N/C(=C\c4c(c(C)c(/C=C\5/C(=C(C)C(=N5)/C=c/1\[n-]2)C=C)[n-]4)C(=O)CC(=O)OC)/C(=C3C)CCC(=O)O.[Mg+2]
Studies:	-

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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