Structure database (LMSD)

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LM IDLMPK12112546
Common NameAzaleatin (W)
Systematic Name-
Synonyms-
Exact Mass
316.0583 (neutral)    Calculate m/z:
FormulaC16H12O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavones and Flavonols [PK1211]
PubChem CID5281604
METABOLOMICS IDFL5FBCNS0001
KEGG IDC10022
CHEBI ID2945
InChIKeyRJBAXROZAXAEEM-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3
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SMILES
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O)C(=O)C=2C(OC)=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings3Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
255.99Topological Polar
Surface Area
120.36Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP3.19Molar
Refractivity
81.24