Structure Database (LMSD)

O O OH
Common Name
(9S,13S)-10,11-dihydro-12-oxo-15-phytoenoic acid
Systematic Name
(1S,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneoctanoic acid
Synonyms
LM ID
LMFA02010007
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;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]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
BZXZFDKIRZBJEP-JMTMCXQRSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H]1[C@H](C/C=C\CC)C(=O)CC1)(=O)O

References

Other Databases

KEGG ID
C04780
CHEBI ID
137132
PubChem CID
5280729

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 326.05
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.75
Molar Refractivity 85.22

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Created at
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Updated at
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