Structure database (LMSD)

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LM IDLMPK12030014
Common NameMahuannin D
Systematic Name-
Synonymsent-apigeniflavan-(2α->7,4α->8)-epiafzelechin
Exact Mass
528.1420 (neutral)    Calculate m/z:
FormulaC30H24O9
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassProanthocyanidins [PK1203]
PubChem CID21123702
KEGG IDC10234
CHEBI ID6647
InChIKeyBHGCRZWUKWPRDM-TZVIJXGFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20?,23-,28-,30+/m1/s1
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SMILES
C1(O)=CC2O[C@@]3(OC4C=C(O)C5C[C@@H](O)[C@@H](C6=CC=C(O)C=C6)OC=5C=4[C@H](C3)C=2C(O)=C1)C1C=CC(O)=CC=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings7Aromatic Rings4Rotatable Bonds2
 van der Waals
Molecular Volume
444.87Topological Polar
Surface Area
155.28Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
9
 logP4.70Molar
Refractivity
137.08