Structure database (LMSD)

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LM IDLMPK12050046
Common NameCladrin 7-O-glucoside
Systematic Name-
Synonyms-
Exact Mass
460.1370 (neutral)    Calculate m/z:
FormulaC23H24O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257233
METABOLOMICS IDFLIA1CGS0004
InChIKeyYTBPZTCMIQMEMA-ZLXZQHNHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H24O10/c1-29-15-6-3-11(7-17(15)30-2)14-10-31-16-8-12(4-5-13(16)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3/t18?,20-,21+,22?,23-/m1/s1
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SMILES
O([C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C1C=CC2C(=O)C(C3C=C(OC)C(OC)=CC=3)=COC=2C=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings3Rotatable Bonds6
 van der Waals
Molecular Volume
391.10Topological Polar
Surface Area
150.12Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
10
 logP3.27Molar
Refractivity
118.58