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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA13010032
Common NameTuberonic acid glucoside
Systematic Name(1R,2S)-3-oxo-2-(5'-O-β-D-glucopyranosyloxy-2'Z-pentenyl)-cyclopentaneacetic
acid
SynonymsTuberonic acid glucoside
Exact Mass
388.1733 (neutral)    Calculate m/z:
FormulaC18H28O9
CategoryFatty Acyls [FA]
Main ClassFatty acyl glycosides [FA13]
Sub ClassFatty acyl glycosides of mono- and disaccharides [FA1301]
PubChem CID52922085
KEGG IDC08558
CHEBI ID37419
InChIKeyJFDNMLUPLXZXGV-YXDAKWILSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1-/t10-,11+,13-,15?,16?,17?,18-/m1/s1
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SMILES
C(C[C@@H]1[C@H](C/C=C\CCO[C@H]2C(O)C(O)C([C@@H](CO)O2)O)C(=O)CC1)(=O)O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings2Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
366.43Topological Polar
Surface Area
155.82Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP1.21Molar
Refractivity
95.11