Structure Database (LMSD)

Common Name
(+)-7-epi--9,10-dihydrojasmonic acid
Systematic Name
(1S,2R)-3-oxo-2-pentyl-cyclopentaneacetic acid
Synonyms
LM ID
LMFA02020005
Formula
C12H20O3
Exact Mass
Calculate m/z
212.141245
Sum Composition
FA 12:2;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Jasmonic acids [FA0202]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
PQEYTAGBXNEUQL-VHSXEESVSA-N
InChi (Click to copy)
InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10+/m0/s1
SMILES (Click to copy)
C(O)(=O)C[C@H]1[C@@H](CCCCC)C(=O)CC1

Other Databases

CHEBI ID
180008
PubChem CID
16061083

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 224.89
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.64
Molar Refractivity 57.62

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Created at
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Updated at
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