Structure Database (LMSD)

Common Name
1-Deoxy-D-glucitol
Systematic Name
hexane-1,2,3,4,5-pentol
Synonyms
LM ID
LMFA05000598
Formula
C6H14O5
Exact Mass
Calculate m/z
166.084125
Sum Composition
FOH 6:0;O4
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

String Representations

InChiKey (Click to copy)
SKCKOFZKJLZSFA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3
SMILES (Click to copy)
CC(C(C(C(CO)O)O)O)O

Other Databases

HMDB ID
HMDB0041500
CHEBI ID
165503
PubChem CID
3429

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 156.31
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP -1.13
Molar Refractivity 39.33

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Updated at
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