Structure Database (LMSD)

Common Name
3,7-dideoxy-D-threo-hepto-2,6-diuolosonic acid
Systematic Name
(4R,5S)-4,5-dihydroxy-2,6-dioxoheptanoic acid;3,7-dideoxy-D-threo-hepto-2,6-diuolosonic acid
Synonyms
LM ID
LMFA01050489
Formula
C7H10O6
Exact Mass
Calculate m/z
190.04774
Sum Composition
FA 7:2;O4
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]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
JBJFMONKIKZMPK-INEUFUBQSA-N
InChi (Click to copy)
InChI=1S/C7H10O6/c1-3(8)6(11)4(9)2-5(10)7(12)13/h4,6,9,11H,2H2,1H3,(H,12,13)/t4-,6-/m1/s1
SMILES (Click to copy)
C(C(=O)C(O)=O)[C@@H](O)[C@H](O)C(=O)C

References

Other Databases

CHEBI ID
51822
PubChem CID
44176391

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 174.48
Topological Polar Surface Area 111.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP -1.09
Molar Refractivity 40.98

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Created at
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Updated at
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