Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	155990
Common Name:	Cytochrome C
Systematic Name:	ferrous;3-[7,12-bis[1-[2-amino-3-(methylamino)-3-oxo-propyl]sulfanylethyl]-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-porphyrin-21,23-diid-2-yl]propanoic acid
RefMet Name:	Cytochrome C
Synonyms:	Holocytochrome C [PubChem Synonyms]
Exact Mass:	884.2801 (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:	C42H52FeN8O6S2
InChIKey:	WFVBWSTZNVJEAY-VQGVYVAWSA-L
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire subclass:	Porphyrins
ClassyFire direct parent:	Porphyrins
SMILES:	CC1=C(CCC(=O)O)C2=N/C/1=Cc1c(C)c(C(C)SCC(C(=O)NC)N)c(/C=C/C(=C(C(C)SCC(C(=O)NC)N)C(=N3)/C=c/c(C)c(CCC(=O)O)/c(=C/2)/[n-]3)C)[n-]1.[Fe+2]
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties:

No data available

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.