Structure database (LMSD)

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LM IDLMPR0102070036
Common NameDeutzioside
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 CID443352
KEGG IDC11671
InChIKeyQSOURIMNVDBNHL-HJJINUIOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H22O9/c1-4-3-21-14(7-6(4)9(18)13-12(7)23-13)24-15-11(20)10(19)8(17)5(2-16)22-15/h3,5-20H,2H2,1H3/t5-,6-,7+,8-,9+,10+,11-,12-,13+,14+,15+/m1/s1
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SMILES
O([C@@H]1OC=C(C)[C@@]2([H])[C@H](O)[C@@H]3O[C@@H]3[C@]21[H])[C@H]1[C@H](O)[C@H]([C@H](O)[C@H](O1)CO)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings4Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
295.09Topological Polar
Surface Area
145.51Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP0.30Molar
Refractivity
80.23