Structure database (LMSD)

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LM IDLMFA02020205
Common Name(+)-9,10-dihydrojasmonic acid
Systematic Name[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetic acid
Synonyms-
Exact Mass
212.1412 (neutral)    Calculate m/z:
FormulaC12H20O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassJasmonic acids [FA0202]
Alternative ClassesOxo fatty acids[FA0106], Carbocyclic fatty acids[FA0114]
PubChem CID40469793
CHEBI ID18436
InChIKeyPQEYTAGBXNEUQL-UWVGGRQHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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
SMILESC1(=O)[C@@H](CCCCC)[C@H](CC(=O)O)CC1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings1Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
224.89Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP2.64Molar
Refractivity
57.62