Structure database (LMSD)

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LM IDLMFA02020207
Common Name12-hydroxyjasmonic acid 12-O-β-D-glucoside
Systematic Name2-((1R,2R)-2-((Z)-5-hydroxypent-2-enyl)-3-oxocyclopentyl)acetic acid 5-O-β-D-
glucoside
Synonyms-
Exact Mass
386.1941 (neutral)    Calculate m/z:
FormulaC19H30O8
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassJasmonic acids [FA0202]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105]
PubChem CID11966210
CHEBI ID37419
InChIKeyMUTMEENBPQXSKZ-XHNXTXELSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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
SMILESC(/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
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings2Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
374.94Topological Polar
Surface Area
135.59Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP2.34Molar
Refractivity
97.82