Structure database (LMSD)

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LM IDLMPR0102070010
Common NameHarpagoside
Systematic Name-
Synonyms-
Exact Mass
494.1788 (neutral)    Calculate m/z:
FormulaC24H30O11
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID5281542
KEGG IDC09783
InChIKeyKVRQGMOSZKPBNS-FMHLWDFHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1
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SMILES
O([C@@H]1OC=C[C@@]2(O)[C@@H](C[C@](C)(OC(=O)/C=C/C3C=CC=CC=3)[C@]21[H])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 Atoms35Rings4Aromatic Rings1Rotatable Bonds7
 van der Waals
Molecular Volume
444.27Topological Polar
Surface Area
179.51Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
11
 logP1.66Molar
Refractivity
123.00