Metabolomics Structure Database

 
MW REGNO: 69918
Common Name:Heme
Systematic Name:ferrous;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7,12-divinyl-porphyrin-21,23-diid-2-yl]propanoic acid
RefMet Name:Heme
Synonyms:Haem; 85758-EP2270016A1; 85758-EP2270505A1; 85758-EP2305243A1; 85758-EP2305825A1 [PubChem Synonyms]
Exact Mass:
616.1773 (neutral)    Calculate m/z:
Formula:C34H32FeN4O4
InChIKey:KABFMIBPWCXCRK-RGGAHWMASA-L
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Tetrapyrroles and derivatives [C0001455]
ClassyFire subclass:Metallotetrapyrroles [C0001926]
ClassyFire direct parent:Metalloporphyrins [C0000452]
SMILES:[Fe+2].CC1=C(C=C)c2cc3[n-]c(cc4[n]c(cc5[n-]c(cc1[n]2)c(C=C)c5C)C(C)=C4CCC(O)=O)c(CCC(O)=O)c3C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:26945
CHEBI ID:26355
HMDB ID:HMDB0003178
KEGG ID:C00032

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

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