Structure database (LMSD)

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LM IDLMPK12130003
Common NameHispidol 6-glucoside
Systematic Name-
Synonyms-
Exact Mass
416.1107 (neutral)    Calculate m/z:
FormulaC21H20O9
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607740
METABOLOMICS IDFL1A1AGS0001
InChIKeyGVRZCIYFKOQSQL-NFRVFMFJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)28-12-5-6-13-14(8-12)29-15
(17(13)24)7-10-1-3-11(23)4-2-10/h1-8,16,18-23,25-27H,9H2/t16?,18-,19+,20?,21-/m1
/s1
SMILESC12C(=O)C(=CC3C=CC(O)=CC=3)OC=1C=C(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C=C2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
358.61Topological Polar
Surface Area
150.05Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP1.90Molar
Refractivity
104.93