Structure database (LMSD)

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LM IDLMPR0102070026
Common NameIridodial glucoside tetraacetate
Systematic Name-
Synonyms-
Exact Mass
498.2101 (neutral)    Calculate m/z:
FormulaC24H34O11
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID443338
KEGG IDC11657
InChIKeyWRILMBKQMSIVJG-CUBFQIDASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H34O11/c1-11-7-8-17-12(2)9-30-23(19(11)17)35-24-22(33-16(6)28)21(32-15(5)27)20(31-14(4)26)18(34-24)10-29-13(3)25/h9,11,17-24H,7-8,10H2,1-6H3/t11-,17+,18+,19+,20+,21-,22+,23-,24-/m0/s1
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SMILES
C(=O)(OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@H]([C@@H]1OC(C)=O)OC(C)=O)O[C@@H]1OC=C(C)[C@@]2([H])CC[C@H](C)[C@]21[H])C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings3Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
470.17Topological Polar
Surface Area
137.03Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
11
 logP4.01Molar
Refractivity
120.61