Structure database (LMSD)

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LM IDLMPR0102070019
Common NameDeoxyloganin tetraacetate
Systematic Name-
Synonyms-
Exact Mass
542.1999 (neutral)    Calculate m/z:
FormulaC25H34O13
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID443329
KEGG IDC11646
InChIKeyYAAQITKFMRGHMP-JKYGLUIKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H34O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h9,11,16,18-22,24-25H,7-8,10H2,1-6H3/t11-,16+,18+,19+,20+,21-,22+,24-,25-/m0/s1
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SMILES
C(=O)(OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1OC(C)=O)OC(C)=O)OC(C)=O)O[C@@H]1OC=C(C(=O)OC)[C@@]2([H])CC[C@H](C)[C@]21[H])C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms38Rings3Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
502.41Topological Polar
Surface Area
163.33Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
13
 logP3.16Molar
Refractivity
126.95