Structure database (LMSD)

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LM IDLMPK12030006
Common NameTheasinensin A
Systematic Name-
Synonyms-
Exact Mass
914.1542 (neutral)    Calculate m/z:
FormulaC44H34O22
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassProanthocyanidins [PK1203]
PubChem CID42607505
KEGG IDC09972
InChIKeyYUULFXAQUWEYNP-SSKAMGFJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42?/m1/s1
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SMILES
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms66Rings8Aromatic Rings6Rotatable Bonds9
 van der Waals
Molecular Volume
746.06Topological Polar
Surface Area
398.88Hydrogen
Bond Donors
16Hydrogen
Bond Acceptors
22
 logP5.02Molar
Refractivity
217.86