Structure database (LMSD)

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LM IDLMPK12040002
Common NameKolaflavanone
Systematic Name-
Synonyms-
Exact Mass
588.1268 (neutral)    Calculate m/z:
FormulaC31H24O12
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassBiflavonoids and polyflavonoids [PK1204]
PubChem CID155169
KEGG IDC09761
CHEBI ID28521
InChIKeyGJWXCPDVDRIBKP-CNTBMXMRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3/t25-,28-,29+,30+/m0/s1
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SMILES
C1(O)=CC2O[C@H](C3C=CC(O)=CC=3)[C@@H](C3=C(O)C=C(O)C4C(=O)[C@H](O)[C@@H](C5=CC=C(OC)C(O)=C5)OC3=4)C(=O)C=2C(O)=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings6Aromatic Rings4Rotatable Bonds4
 van der Waals
Molecular Volume
495.62Topological Polar
Surface Area
207.58Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
12
 logP3.99Molar
Refractivity
146.97