Structure Database (LMSD)

Common Name
Methyl 12-hydroxyjasmonate
Systematic Name
methyl (1R,2R,2'Z)-2-(5'- hydroxy-2?-enyl)-3-oxo-cyclopentane-acetate
Synonyms
LM ID
LMFA02020218
Status
Active
Exact Mass
Calculate m/z
240.13616
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
XCZTYYQNVNLGKI-LVUHIJSRSA-N
InChi (Click to copy)
InChI=1S/C13H20O4/c1-17-13(16)9-10-6-7-12(15)11(10)5-3-2-4-8-14/h2-3,10-11,14H,4-9H2,1H3/b3-2-/t10-,11-/m1/s1
SMILES (Click to copy)
C1C(=O)[C@H](C/C=C\CCO)[C@@H](CC(OC)=O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Litchi chinensis (#151069)
Magnoliopsida (#3398)
Pronounced anti-neuroinflammatory jasmonates and terpenes isolated from lychee seeds.,
Fitoterapia, 2021
Pubmed ID: 33984432

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 1
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 248.34
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 1.76
Molar Refractivity 63.80

Admin

Created at
7th Oct 2021
Updated at
13th Oct 2021