Metabolomics Structure Database

 
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:
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:-

Select appropriate tab below to view additional details:

External database links:

PubChem CID:16057927
KEGG ID:C11830
Plant Metabolite Hub(Pmhub):MS000022609

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

  logo