Structure database (LMSD)

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LM IDLMPK12030010
Common NameGallocatechin-(4α->8)-epigallocatechin
Systematic Name-
Synonyms-
Exact Mass
610.1323 (neutral)    Calculate m/z:
FormulaC30H26O14
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassProanthocyanidins [PK1203]
PubChem CID442682
KEGG IDC10227
CHEBI ID5270
InChIKeyRTEDIEITOBJPNI-MMKMIGCXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28-,29-/m1/s1
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SMILES
C1(O)=CC2O[C@H](C3C=C(O)C(O)=C(O)C=3)[C@@H](O)[C@H](C3=C(O)C=C(O)C4C[C@@H](O)[C@@H](C5C=C(O)C(O)=C(O)C=5)OC=43)C=2C(O)=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings6Aromatic Rings4Rotatable Bonds3
 van der Waals
Molecular Volume
501.18Topological Polar
Surface Area
265.36Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
14
 logP2.98Molar
Refractivity
147.74