Structure Database (LMSD)

Common Name
Tuberonic acid glucoside
Systematic Name
(1R,2S)-3-oxo-2-(5'-O-β-D-glucopyranosyloxy-2'Z-pentenyl)-cyclopentaneacetic acid
Synonyms
  • Tuberonic acid glucoside
LM ID
LMFA13010032
Formula
C18H28O9
Exact Mass
Calculate m/z
388.173335
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty acyl glycosides [FA13]
Fatty acyl glycosides of mono- and disaccharides [FA1301]

String Representations

InChiKey (Click to copy)
JFDNMLUPLXZXGV-OAIXPKHMSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C(C[C@@H]1[C@H](C/C=C\CCO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)CC1)(=O)O

Other Databases

PubChem CID
86764688

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 2
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 366.43
Topological Polar Surface Area 155.82
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 1.21
Molar Refractivity 95.11

Admin

Created at
-
Updated at
31st Aug 2021