Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56411
Common Name:	Bacteriopheophytin a
Systematic Name:	methyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylate
RefMet Name:	Bacteriopheophytin a
Synonyms:	BACTERIOPHEOPHYTIN A; Bacteriopheophytin; bacteriopheophytin a; methyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7S,11S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylate [PubChem Synonyms]
Exact Mass:	888.5765 (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:	C55H76N4O6
InChIKey:	KWOZSBGNAHVCKG-SZQBJALDSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Tetrapyrroles and derivatives [C0001455]
ClassyFire subclass:	Tetrapyrroles and derivatives [C0001455]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC[C@@H]1[C@@H](C)/C/2=C/c3c(c(C)c(/C=C/[C@@H](C)[C@H](CCC(=O)OC/C=C(C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=N4)C4=c5c(c(C)/c(=C/C1=N2)/[nH]5)C(=O)[C@@H]4C(=O)OC)[nH]3)C(=O)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5281890
CHEBI ID:	41213

Calculated physicochemical properties (?):

Heavy Atoms:	65
Rings:	6
Aromatic Rings:	1
Rotatable Bonds:	22
van der Waals Molecular volume:	934.78 Å3 molecule-1
Toplogical Polar Sufrace Area:	139.28 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	8
logP:	12.31
Molar Refractivity:	262.51
Fraction sp3 Carbons:	0.60
sp3 Carbons:	33

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