Structure database (LMSD)

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LM IDLMPK12070032
Common Name(+)-Maackiain 3-O-glucoside
Systematic Name-
SynonymsSophojaponicin
Exact Mass
446.1213 (neutral)    Calculate m/z:
FormulaC22H22O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID44257440
METABOLOMICS IDFLID1CGS0001
InChIKeyVGSYCWGXBYZLLE-IIIJXXBKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-1
2-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17?,18-,19
+,20?,21-,22-/m1/s1
SMILESO([C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C1C=CC2[C@@]3([H])OC4C=C5OCOC5=CC=4[C@@]3([H
])COC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings6Aromatic Rings2Rotatable Bonds3
 van der Waals
Molecular Volume
365.26Topological Polar
Surface Area
146.65Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
10
 logP2.21Molar
Refractivity
108.55