Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71304
Common Name:	Ferrocytochrome
Systematic Name:	3-[18-(2-carboxyethyl)-3,7,8,13,17-pentamethyl-12-vinyl-porphyrin-21,23-diid-2-yl]propanoic acid;iron
Synonyms:	PROTOPORPHYRIN (PP); NSC2632 (FREE ACID); 553-12-8 (FREE ACID); Ferrocytochrome b-561; HMDB12947 [PubChem Synonyms]
Exact Mass:	604.1773 (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:	C33H32FeN4O4
InChIKey:	KASOULBHUXQGJC-ARTQCDSXSA-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)/[n-]3)C.[Fe]
Studies:	-

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PubChem CID:	76043823
KEGG ID:	C00924

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