Structure database (LMSD)

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LM IDLMPK12030007
Common Name[Epicatechin-(4β->8)]5-epicatechin
Systematic Name-
Synonyms-
Exact Mass
1730.3960 (neutral)    Calculate m/z:
FormulaC90H74O36
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassProanthocyanidins [PK1203]
PubChem CID16129623
KEGG IDC10222
HMDB IDHMDB0037658
CHEBI ID10150
InChIKeyUUOWTYGESRVWCF-WKWFDMPLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/s1
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SMILES
C1(O)=CC2O[C@H](C3C=CC(O)=C(O)C=3)[C@H](O)[C@@H](C3=C(O)C=C(O)C4[C@H](C5=C(O)C=C(O)C6[C@H](C7=C(O)C=C(O)C8[C@H](C9=C(O)C=C(O)C%10[C@H](C%11=C(O)C=C(O)C%12C[C@@H](O)[C@@H](C%13C=CC(O)=C(O)C=%13)OC=%12%11)[C@@H](O)[C@@H](C%11C=CC(O)=C(O)C=%11)OC=%109)[C@@H](O)[C@@H](C9C=CC(O)=C(O)C=9)OC=87)[C@@H](O)[C@@H](C7C=CC(O)=C(O)C=7)OC=65)[C@@H](O)[C@@H](C5C=CC(O)=C(O)C=5)OC=43)C=2C(O)=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms126Rings18Aromatic Rings12Rotatable Bonds11
 van der Waals
Molecular Volume
1433.68Topological Polar
Surface Area
674.70Hydrogen
Bond Donors
30Hydrogen
Bond Acceptors
36
 logP10.51Molar
Refractivity
429.51