Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	16721
Common Name:	PS(18:0/22:1(11Z))
Systematic Name:	1-octadecanoyl-2-(11Z-docosenoyl)-glycero-3-phosphoserine
RefMet Name:	PS 18:0/22:1(11Z)
Synonyms:	[PubChem Synonyms]
Exact Mass:	845.6146 (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:	C46H88NO10P
InChIKey:	CINDYKHVKZDXKS-WYAZBJGBSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoserines [GP03]
LIPID MAPS subclass:	Diacylglycerophosphoserines [GP0301]
SMILES:	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OC[C@@H](N)C(O)=O)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52925430
LIPID MAPS ID:	LMGP03010320

Calculated physicochemical properties (?):

Heavy Atoms:	58
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	47
van der Waals Molecular volume:	912.53 Å3 molecule-1
Toplogical Polar Sufrace Area:	171.68 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	10
logP:	14.44
Molar Refractivity:	238.00
Fraction sp3 Carbons:	0.89
sp3 Carbons:	41

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