Structure Database (LMSD)

OH O OH OH OH
Common Name
Digitoxic acid
Systematic Name
3,4,5-trihydroxy-hexanoic acid
Synonyms
LM ID
LMFA01050098
Formula
C6H12O5
Exact Mass
Calculate m/z
164.068475
Sum Composition
FA 6:0;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
GANHVRLFUFUPED-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O5/c1-3(7)6(11)4(8)2-5(9)10/h3-4,6-8,11H,2H2,1H3,(H,9,10)
SMILES (Click to copy)
C(O)(C)C(O)C(O)CC(=O)O

References

Other Databases

CHEBI ID
137774
LIPIDBANK ID
DFA0364
PubChem CID
5282934

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 153.67
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP -0.58
Molar Refractivity 37.48

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Created at
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Updated at
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