Metabolomics Structure Database

 
MW REGNO: 51007
Common Name:D-apiitol
Systematic Name:(3S)-2-(hydroxymethyl)butane-1,2,3,4-tetrol
RefMet Name:Apiitol
Synonyms:(S)-2-(hydroxymethyl)-1,2,3,4-butanetetrol; 2-(hydroxymethyl)erythritol; D-apiitol [PubChem Synonyms]
Exact Mass:
152.0685 (neutral)    Calculate m/z:
Formula:C5H12O5
InChIKey:SDXWEZQDLHNYFR-BYPYZUCNSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:Sugar alcohols [C0002210]
SMILES:C([C@@H](C(CO)(CO)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:151720
CHEBI ID:17702

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 4  
van der Waals Molecular volume: 139.01 Å3 molecule-1  
Toplogical Polar Sufrace Area: 101.15 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 5  
logP: -1.52  
Molar Refractivity: 34.71  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 5  

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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