Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55294
Common Name:	Ferroheme a
Systematic Name:	[3,3'-{7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(2-)]iron
Synonyms:	(cytoporphyrinato)iron(II) [PubChem Synonyms]
Exact Mass:	852.3549 (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:	C49H56FeN4O6
InChIKey:	ZGGYGTCPXNDTRV-ONCSLILDSA-L
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Tetrapyrroles and derivatives
ClassyFire subclass:	Metallotetrapyrroles
ClassyFire direct parent:	Metalloporphyrins
SMILES:	C=CC1=C(C)C2=Cc3c(c(C)c4C=C5C(=C(CCC(=O)O)C6=[N+]5[Fe-2]5([N+]2=C1C=c1c(C)c(CCC(=O)O)c(=C6)n51)n34)C=O)C(CC/C=C(C)/CC/C=C(C)/CCC=C(C)C)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	51351652
CHEBI ID:	36163
HMDB ID:	HMDB0006901
KEGG ID:	C15670
Plant Metabolite Hub(Pmhub):	MS000251063

Calculated physicochemical properties:

No data available

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.