Structure database (LMSD)

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LM IDLMPK12050048
Common NameCalycosin 7-O-galactoside
Systematic Name-
Synonyms-
Exact Mass
446.1213 (neutral)    Calculate m/z:
FormulaC22H22O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257235
METABOLOMICS IDFLIA1CGS0006
InChIKeyWACBUPFEGWUGPB-YSZROVPYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17?,19-,20-,21?,22+/m0/s1
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SMILES
O([C@@H]1OC(CO)[C@H](O)[C@H](O)C1O)C1C=CC2C(=O)C(C3C=C(O)C(OC)=CC=3)=COC=2C=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings3Rotatable Bonds5
 van der Waals
Molecular Volume
373.80Topological Polar
Surface Area
161.12Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
10
 logP2.97Molar
Refractivity
113.69