Structure Database (LMSD)

Common Name
Epigallocatechin 3-O-(3,5-di-O-methylgallate)
Systematic Name
Synonyms
LM ID
LMPK12020122
Formula
C24H22O11
Exact Mass
Calculate m/z
486.116215
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
QAXISZJBSORHRN-NFBKMPQASA-N
InChi (Click to copy)
InChI=1S/C24H22O11/c1-32-18-5-11(6-19(33-2)22(18)30)24(31)35-20-9-13-14(26)7-12(25)8-17(13)34-23(20)10-3-15(27)21(29)16(28)4-10/h3-8,20,23,25-30H,9H2,1-2H3/t20-,23-/m1/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=C(O)C=3)[C@H](OC(C3C=C(OC)C(O)=C(OC)C=3)=O)CC2=C(O)C=1

Other Databases

CHEBI ID
191928
METABOLOMICS ID
FL63AGNS0006
PubChem CID
9913276

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 411.91
Topological Polar Surface Area 177.44
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 3.13
Molar Refractivity 119.21

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Updated at
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