Structure database (LMSD)

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LM IDLMPK12070036
Common NameMethylnissolin 3-O-glucoside
Systematic Name-
Synonyms-
Exact Mass
462.1526 (neutral)    Calculate m/z:
FormulaC23H26O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID44257444
METABOLOMICS IDFLID1CGS0005
InChIKeyPCIXSTFFMHVOMF-FPDANSLFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H26O10/c1-28-14-6-5-11-13-9-30-15-7-10(3-4-12(15)20(13)33-21(11)22(1
4)29-2)31-23-19(27)18(26)17(25)16(8-24)32-23/h3-7,13,16-20,23-27H,8-9H2,1-2H3/t1
3?,16?,17-,18+,19?,20?,23-/m1/s1
SMILESO([C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C1C=CC2C3OC4C(OC)=C(OC)C=CC=4C3COC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings2Rotatable Bonds5
 van der Waals
Molecular Volume
394.92Topological Polar
Surface Area
142.51Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
10
 logP2.49Molar
Refractivity
115.53