Structure Database (LMSD)

O O OH
Common Name
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid
Systematic Name
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid
Synonyms
LM ID
LMFA02010016
Formula
C14H24O3
Exact Mass
Calculate m/z
240.172545
Sum Composition
FA 14:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
12-oxophytodienoic acid metabolites [FA0201]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
MQWNXLZVXAQZES-RYUDHWBXSA-N
InChi (Click to copy)
InChI=1S/C14H24O3/c1-2-3-4-7-12-11(9-10-13(12)15)6-5-8-14(16)17/h11-12H,2-10H2,1H3,(H,16,17)/t11-,12-/m0/s1
SMILES (Click to copy)
OC(=O)CCC[C@@H]1[C@H](CCCCC)C(=O)CC1

References

Other Databases

CHEBI ID
165751
PubChem CID
16061081

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 1
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 259.49
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.42
Molar Refractivity 66.85

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Created at
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Updated at
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