Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (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:	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:	C=Cc1c(C)c2/C=C\3/C(=C(CCC(=O)O)C(=N3)/C=c\3/c(CCC(=O)O)c(C)/c(=C/C4=N/C(=C\c1[n-]2)/C(=C4C=C)C)/[n-]3)C.[Fe+2]
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
Plant Metabolite Hub(Pmhub):	MS000016780

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