Structure Database (LMSD)

Common Name
(1S,2S)-3-oxo-2-pentyl-cyclopentaneoctanoic acid
Systematic Name
(1S,2S)-3-oxo-2-pentyl-cyclopentaneoctanoic acid
Synonyms
LM ID
LMFA02010013
Formula
C18H32O3
Exact Mass
Calculate m/z
296.235145
Sum Composition
FA 18:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
ITXGIRZCCUTEJX-HOTGVXAUSA-N
InChi (Click to copy)
InChI=1S/C18H32O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h15-16H,2-14H2,1H3,(H,20,21)/t15-,16-/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H]1[C@H](CCCCC)C(=O)CC1)(=O)O

Other Databases

CHEBI ID
187930
PubChem CID
16061078

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 328.69
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.98
Molar Refractivity 85.32

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Updated at
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