Metabolomics Structure Database

 
MW REGNO: 51052
Common Name:1D-myo-inositol 1,4-bisphosphate
Systematic Name:1D-myo-inositol 1,4-bis(dihydrogen phosphate)
Synonyms: [PubChem Synonyms]
Exact Mass:
339.9960 (neutral)    Calculate m/z:
Formula:C6H14O12P2
InChIKey:PELZSPZCXGTUMR-RTPHHQFDSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Alcohols and polyols [C0000129]
ClassyFire direct parent:Inositol phosphates [C0002511]
SMILES:[C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O
Studies:-

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Calculated physicochemical properties (?):

Heavy Atoms: 20  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 4  
van der Waals Molecular volume: 245.14 Å3 molecule-1  
Toplogical Polar Sufrace Area: 214.44 Å2 molecule-1  
Hydrogen Bond Donors: 8  
Hydrogen Bond Acceptors: 12  
logP: -1.20  
Molar Refractivity: 60.38  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 6  

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

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