Structure Database (LMSD)

Common Name
(S)-4-hydroxy-2-oxohexanoic acid
Systematic Name
4S-hydroxy-2-oxohexanoic acid
Synonyms
LM ID
LMFA01050435
Formula
C6H10O4
Exact Mass
Calculate m/z
146.05791
Sum Composition
FA 6:1;O2
Status
Curated
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)
ALFQPWXBAWHVDP-BYPYZUCNSA-N
InChi (Click to copy)
InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/t4-/m0/s1
SMILES (Click to copy)
CC[C@H](O)CC(=O)C(=O)O

Other Databases

CHEBI ID
73151
PubChem CID
71306366

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 142.24
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 0.09
Molar Refractivity 34.07

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Created at
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Updated at
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