Structure Database (LMSD)

Common Name
(9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid
Systematic Name
(1R,2R)-3-oxo-2-(2'Z-pentenyl)cyclopentanehexanoic acid
Synonyms
LM ID
LMFA02010008
Formula
C16H26O3
Exact Mass
Calculate m/z
266.188195
Sum Composition
FA 16:3;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]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
WIJWBOWLVOOYFR-BDSSXFGHSA-N
InChi (Click to copy)
InChI=1S/C16H26O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,13-14H,2,4,6-12H2,1H3,(H,18,19)/b5-3-/t13-,14-/m1/s1
SMILES (Click to copy)
C(CCCCC[C@H]1[C@@H](C/C=C\CC)C(=O)CC1)(=O)O

Other Databases

CHEBI ID
139085
PubChem CID
5716901

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 1
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 291.45
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.97
Molar Refractivity 75.99

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Created at
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Updated at
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