Structure Database (LMSD)

Common Name
(-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside
Systematic Name
{(1R,2R)-2-[4-(β-D-glucopyranosyloxy)pentyl]-3-oxocyclopentyl}acetic acid
Synonyms
LM ID
LMFA02020206
Formula
C18H30O9
Exact Mass
Calculate m/z
390.188985
Sum Composition
FA 18:3;O7
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Jasmonic acids [FA0202]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
QPYZJXJBZOQDGA-XGNCEZCHSA-N
InChi (Click to copy)
InChI=1S/C18H30O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h9-11,13,15-19,23-25H,2-8H2,1H3,(H,21,22)/t9?,10-,11-,13-,15-,16+,17-,18-/m1/s1
SMILES (Click to copy)
C1[C@H](CC(O)=O)[C@@H](CCCC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C)C(=O)C1

Other Databases

CHEBI ID
18471
PubChem CID
11966292

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 2
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 369.07
Topological Polar Surface Area 155.82
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 1.43
Molar Refractivity 95.20

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Created at
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Updated at
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