Structure database (LMSD)

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LM IDLMPK12040007
Common NameManniflavanone
Systematic Name-
Synonyms-
Exact Mass
590.1060 (neutral)    Calculate m/z:
FormulaC30H22O13
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassBiflavonoids and polyflavonoids [PK1204]
PubChem CID198549
KEGG IDC09763
InChIKeyUKRJEVDCOVVSAB-BENTYHEHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H/t24-,27-,28+,29+/m0/s1
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SMILES
C1(O)=CC2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](C3=C(O)C=C(O)C4C(=O)[C@H](O)[C@@H](C5=CC=C(O)C(O)=C5)OC3=4)C(=O)C=2C(O)=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings6Aromatic Rings4Rotatable Bonds3
 van der Waals
Molecular Volume
487.11Topological Polar
Surface Area
238.81Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP3.40Molar
Refractivity
143.75