Metabolomics Structure Database

 
MW REGNO: 38834
Common Name:1D-Myo-inositol 3,4-bisphosphate
Systematic Name:{[(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
339.9960 (neutral)    Calculate m/z:
Formula:C6H14O12P2
InChIKey:MCKAJXMRULSUKI-CNWJWELYSA-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]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O
Studies:-

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External database links:

PubChem CID:440211
CHEBI ID:28858
HMDB ID:HMDB0006235
KEGG ID:C04063
Chemspider ID:389196
MetaCyc ID:D-MYO-INOSITOL-34-BISPHOSPHATE
Plant Metabolite Hub(Pmhub):MS000018186

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  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME 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

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