Structure Database (LMSD)

Common Name
12-hydroxyjasmonic acid
Systematic Name
{(1R,2R)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetic acid
Synonyms
  • (-)-12-hydroxyjasmonic acid
  • (1R,2R)-12-hydroxyjasmonic acid
LM ID
LMFA02020011
Formula
C12H18O4
Exact Mass
Calculate m/z
226.12051
Sum Composition
FA 12:3;O2
Status
Active
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]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
RZGFUGXQKMEMOO-BSANDHCLSA-N
InChi (Click to copy)
InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1
SMILES (Click to copy)
C(/C=C\CCO)[C@@H]1[C@H](CCC1=O)CC(O)=O

Other Databases

CHEBI ID
37420
PubChem CID
5497122

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 1
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 231.04
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 1.67
Molar Refractivity 59.42

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Created at
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Updated at
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