Metabolomics Structure Database

 
MW REGNO: 52398
Common Name:Pheophytin a
Systematic Name:methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
RefMet Name:Pheophytin a
Synonyms: [PubChem Synonyms]
Exact Mass:
870.5659 (neutral)    Calculate m/z:
Formula:C55H74N4O5
InChIKey:CQIKWXUXPNUNDV-RCBXBCQGSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Tetrapyrroles and derivatives [C0001455]
ClassyFire subclass:Chlorins [C0000716]
ClassyFire direct parent:Chlorins [C0000716]
SMILES:CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(/C)=C/COC(=O)CC[C@H]1[C@H](C)c2cc3[nH]c(cc4[n]c(cc5[nH]c6c([C@@H](C(=O)OC)C(=O)c6c5C)c1[n]2)C(CC)=C4C)c(C=C)c3C
Studies:Available studies (via RefMet name)

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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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