Structure database (LMSD)

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LM IDLMPK12160046
Common NameGancaonin I
Systematic Name-
Synonyms-
Exact Mass
354.1467 (neutral)    Calculate m/z:
FormulaC21H22O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID480777
METABOLOMICS IDFLII1LNI0002
HMDB IDHMDB0038756
InChIKeyDKVBYQAVNNRVNN-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H22O5/c1-12(2)5-7-15-18(24-3)11-20-16(21(15)25-4)10-19(26-20)14-8-6-
13(22)9-17(14)23/h5-6,8-11,22-23H,7H2,1-4H3
SMILESC1(O)=CC=C(C2OC3C=C(OC)C(C/C=C(\C)/C)=C(OC)C=3C=2)C(O)=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings3Aromatic Rings3Rotatable Bonds5
 van der Waals
Molecular Volume
324.91Topological Polar
Surface Area
72.06Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP5.04Molar
Refractivity
101.22