Structure Database (LMSD)

Common Name
(-)-11-hydroxy-9,10-dihydrojasmonic acid
Systematic Name
[(1R,2R)-2-(4-hydroxypentyl)-3-oxocyclopentyl]acetic acid
Synonyms
LM ID
LMFA02020012
Formula
C12H20O4
Exact Mass
Calculate m/z
228.13616
Sum Composition
FA 12:2;O2
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]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
ZJPORBFEYXKGKA-VXRWAFEHSA-N
InChi (Click to copy)
InChI=1S/C12H20O4/c1-8(13)3-2-4-10-9(7-12(15)16)5-6-11(10)14/h8-10,13H,2-7H2,1H3,(H,15,16)/t8?,9-,10-/m1/s1
SMILES (Click to copy)
C1[C@H](CC(O)=O)[C@@H](CCCC(O)C)C(=O)C1

Other Databases

CHEBI ID
38152
PubChem CID
11966225

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 1
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 233.68
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 1.89
Molar Refractivity 59.52

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Updated at
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