Structure Database (LMSD)

Common Name
Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester
Systematic Name
Synonyms
LM ID
LMPK12030008
Formula
C37H30O17
Exact Mass
Calculate m/z
746.148305
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Proanthocyanidins [PK1203]

String Representations

InChiKey (Click to copy)
LQQNPVZIFKLQPE-RGOYVLDUSA-N
InChi (Click to copy)
InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1
SMILES (Click to copy)
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](OC(C5=CC(O)=C(O)C(O)=C5)=O)[C@@H](C5C=CC(O)=C(O)C=5)OC=43)C=2C(O)=C1

Other Databases

KEGG ID
C10223
HMDB ID
HMDB0037650
CHEBI ID
4807
PubChem CID
442678

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 7
Aromatic Rings 5
Rotatable Bonds 6
Van der Waals Molecular Volume 614.83
Topological Polar Surface Area 311.89
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 17
logP 4.25
Molar Refractivity 180.71

Admin

Created at
-
Updated at
-