Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51233
Common Name:	1-(sn-glycero-3-phospho)-1D-myo-inositol
Systematic Name:	1D-myo-inositol 1-[(2R)-2,3-dihydroxypropyl hydrogen phosphate]
RefMet Name:	sn-Glycero-3-phosphoinositol
Synonyms:	1-(sn-glycero-3-phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns [PubChem Synonyms]
Exact Mass:	334.0665 (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:	C9H19O11P
InChIKey:	BMVUIWJCUQSHLZ-UJGXJMNGSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C([C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	45480545
CHEBI ID:	18321
HMDB ID:	HMDB0011649
KEGG ID:	C01225
Plant Metabolite Hub(Pmhub):	MS000017161

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	268.42 Å3 molecule-1
Toplogical Polar Sufrace Area:	197.37 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	11
logP:	-1.60
Molar Refractivity:	68.20
Fraction sp3 Carbons:	1.00
sp3 Carbons:	9

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