Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102070007
Common NameCatalpol (W)
Systematic Name-
Synonyms-
Exact Mass
362.1213 (neutral)    Calculate m/z:
FormulaC15H22O10
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID91520
KEGG IDC09773
CAYMAN ID24925
InChIKeyLHDWRKICQLTVDL-PZYDOOQISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1
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SMILES
O([C@@H]1OC=C[C@@]2([H])[C@H](O)[C@]3([H])O[C@]3(CO)[C@]21[H])[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
303.88Topological Polar
Surface Area
165.74Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
10
 logP-0.44Molar
Refractivity
82.13