Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102070018
Common NameLamioside
Systematic Name-
Synonyms-
Exact Mass
420.1632 (neutral)    Calculate m/z:
FormulaC18H28O11
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID443328
KEGG IDC11645
InChIKeyKPUSIQDGYABESP-CJHMEAONSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H28O11/c1-7-6-26-16(28-15-13(24)12(23)11(22)9(5-19)27-15)14-17(3,29-8(2)20)4-10(21)18(7,14)25/h6,9-16,19,21-25H,4-5H2,1-3H3/t9-,10-,11-,12+,13-,14-,15+,16+,17+,18-/m1/s1
Click to highlight InChI
SMILES
C(=O)(O[C@@]1(C)C[C@@H](O)[C@]2(O)C(C)=CO[C@@H](O[C@H]3[C@H](O)[C@H]([C@H](O)[C@H](O3)CO)O)[C@@]21[H])C
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
374.29Topological Polar
Surface Area
179.51Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
11
 logP0.36Molar
Refractivity
97.81