LIPID MAPS

Structure Database (LMSD)

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Common Name

(3S,7R)-iso-jasmonic acid

Systematic Name

(1S,2R)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneacetic acid

Synonyms

(3S,7R)-epi-jasmonic acid
(-)-7-iso-jasmonic acid

LM ID

LMFA02020004

Formula

C₁₂H₁₈O₃

Exact Mass

Calculate m/z

210.125595

Sum Composition

FA 12:3;O

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

ZNJFBWYDHIGLCU-RWCMCFKCSA-N

InChi (Click to copy)

InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+/m0/s1

SMILES (Click to copy)

C(C[C@H]1[C@@H](C/C=C\CC)C(=O)CC1)(=O)O

Other Databases

CHEBI ID

184618

PubChem CID

7251177

Calculated Physicochemical Properties

Heavy Atoms 15

Rings 1

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 222.25

Topological Polar Surface Area 54.37

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 2.41

Molar Refractivity 57.52

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