Structure Database (LMSD)

Common Name
2-Keto-3-deoxy-D-gluconic acid
Systematic Name
(4R,5R)-4,5,6-trihydroxy-2-oxohexanoic acid
Synonyms
LM ID
LMFA01050486
Formula
C6H10O6
Exact Mass
Calculate m/z
178.04774
Sum Composition
FA 6:1;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
WPAMZTWLKIDIOP-NQXXGFSBSA-N
InChi (Click to copy)
InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m1/s1
SMILES (Click to copy)
C(=O)(C(C[C@H]([C@@H](CO)O)O)=O)O

Other Databases

KEGG ID
C01216
HMDB ID
HMDB0001353
CHEBI ID
17028
PubChem CID
194024
PDB ID
JBU

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 159.82
Topological Polar Surface Area 115.06
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP -1.40
Molar Refractivity 37.87

Admin

Created at
-
Updated at
-