Structure Database (LMSD)

Common Name
12-hydroxyjasmonic acid 12-O-beta-D-glucoside
Systematic Name
2-((1R,2R)-2-((Z)-5-hydroxypent-2-enyl)-3-oxocyclopentyl)acetic acid 5-O-β-D-glucoside
Synonyms
LM ID
LMFA02020207
Status
Active
Exact Mass
Calculate m/z
386.19407
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)
MUTMEENBPQXSKZ-XHNXTXELSA-N
InChi (Click to copy)
InChI=1S/C19H30O8/c1-2-14-16(23)17(24)18(25)19(27-14)26-9-5-3-4-6-12-11(10-15(21)22)7-8-13(12)20/h3-4,11-12,14,16-19,23-25H,2,5-10H2,1H3,(H,21,22)/b4-3-/t11-,12-,14-,16-,17+,18-,19-/m1/s1
SMILES (Click to copy)
C(/C=C\CCO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1[C@H](CCC1=O)CC(O)=O

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 2
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 374.94
Topological Polar Surface Area 135.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 2.34
Molar Refractivity 97.82

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Created at
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Updated at
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