Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	58812
Common Name:	sn-glycero-3-phosphocholine
Systematic Name:	(2R)-2,3-dihydroxypropyl 2-(trimethylammonio)ethyl phosphate
RefMet Name:	sn-Glycero-3-phosphocholine
Synonyms:	Choline glycerophosphate; Cholini glycerophosphas; Glicerofosfato de colina; Glycerophosphate de choline; Glycerophosphocholine; Glycerophosphorylcholine; L-alpha-Glycerophosphorylcholine; L-alpha-Glycerylphosphorylcholine; sn-Glycero-3-phosphocholine; sn-glycero-3-phosphocholine [PubChem Synonyms]
Exact Mass:	257.1028 (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:	C8H20NO6P
InChIKey:	SUHOQUVVVLNYQR-MRVPVSSYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	657272
CHEBI ID:	16870
HMDB ID:	HMDB0000086
MetaCyc ID:	L-1-GLYCERO-PHOSPHORYLCHOLINE
NP-MRD ID(NMR):	NP0000619
Plant Metabolite Hub(Pmhub):	MS000009702

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	230.53 Å3 molecule-1
Toplogical Polar Sufrace Area:	99.05 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	7
logP:	-0.03
Molar Refractivity:	57.97
Fraction sp3 Carbons:	1.00
sp3 Carbons:	8

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