Structure Database (LMSD)

O OH HO OH O O OH O
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
Formula
C19H30O8
Exact Mass
Calculate m/z
386.19407
Sum Composition
FA 19:4;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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]

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
37419
PubChem CID
11966210

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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