Structure Database (LMSD)

OH O O
Common Name
(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid
Systematic Name
(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid
Synonyms
LM ID
LMFA02010014
Formula
C16H28O3
Exact Mass
Calculate m/z
268.203845
Sum Composition
FA 16:2;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)
MTWJEFNRVOYKJI-ZIAGYGMSSA-N
InChi (Click to copy)
InChI=1S/C16H28O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h13-14H,2-12H2,1H3,(H,18,19)/t13-,14-/m1/s1
SMILES (Click to copy)
C(O)(=O)CCCCC[C@H]1[C@@H](CCCCC)C(=O)CC1

References

Other Databases

CHEBI ID
138420
PubChem CID
16061079

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 1
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 294.09
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.20
Molar Refractivity 76.08

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Created at
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Updated at
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