Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102070006
Common NameAucubin (W)
Systematic Name-
Synonyms-
Exact Mass
346.1264 (neutral)    Calculate m/z:
FormulaC15H22O9
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID91458
KEGG IDC09771
CAYMAN ID24928
InChIKeyRJWJHRPNHPHBRN-FKVJWERZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1
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SMILES
O([C@@H]1OC=C[C@@]2([H])[C@@H](C=C([C@@]12[H])CO)O)[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 Atoms24Rings3Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
304.81Topological Polar
Surface Area
153.21Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
9
 logP-0.23Molar
Refractivity
81.58