Structure database (LMSD)

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LM IDLMPK12140020
Common NameAervanone
Systematic Name(2S)-8-β-D-Galactopyranosyl-2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-4H-1-
benzopyran-4-one
Synonyms-
Exact Mass
418.1264 (neutral)    Calculate m/z:
FormulaC21H22O9
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID42607801
METABOLOMICS IDFL2F1ACS0001
InChIKeyWSJDTGQWBASAKN-QSKLSLQMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H22O9/c22-8-15-17(26)18(27)19(28)21(30-15)16-12(24)6-5-11-13(25)7-14
(29-20(11)16)9-1-3-10(23)4-2-9/h1-6,14-15,17-19,21-24,26-28H,7-8H2/t14-,15+,17-,
18-,19+,21-/m0/s1
SMILESC1(O)=C([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C2O[C@H](C3C=CC(O)=CC=3)CC(=O)C
=2C=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings2Rotatable Bonds3
 van der Waals
Molecular Volume
361.25Topological Polar
Surface Area
161.05Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
9
 logP1.75Molar
Refractivity
103.79