Structure database (LMSD)

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LM IDLMPK12111081
Common NameBaicalin (W)
Systematic Name-
SynonymsBaicalein 7-glucuronide
Exact Mass
446.0849 (neutral)    Calculate m/z:
FormulaC21H18O11
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavones and Flavonols [PK1211]
PubChem CID64982
METABOLOMICS IDFL3FE9GS0001
KEGG IDC10025
CHEBI ID2981
InChIKeyIKIIZLYTISPENI-ZFORQUDYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
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SMILES
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=CC=CC=3)=CC(=O)C=2C(O)=C1O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
362.65Topological Polar
Surface Area
189.19Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
11
 logP2.47Molar
Refractivity
108.86