Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39111
Common Name:	CDP-DG(16:0/18:1(9Z))
Systematic Name:	[({[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	979.5299 (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:	C46H83N3O15P2
InChIKey:	FPQIENQTTUVFMM-UQDLJZPTSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	CDP-Glycerols [GP13]
LIPID MAPS subclass:	CDP-diacylglycerols [GP1301]
SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2ccc(N)nc2=O)O1)O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	53477915
LIPID MAPS ID:	LMGP13010006
HMDB ID:	HMDB0006971
Chemspider ID:	24765811
Plant Metabolite Hub(Pmhub):	MS000023451

Calculated physicochemical properties (?):

Heavy Atoms:	66
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	43
van der Waals Molecular volume:	957.41 Å3 molecule-1
Toplogical Polar Sufrace Area:	267.56 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	17
logP:	12.91
Molar Refractivity:	255.43
Fraction sp3 Carbons:	0.83
sp3 Carbons:	38

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