Structure Database (LMSD)

Common Name
Epigallocatechin 5,3',5'-trimethyl ether 3-O-gallate
Systematic Name
Synonyms
LM ID
LMPK12020140
Formula
C25H24O11
Exact Mass
Calculate m/z
500.131865
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)
SMSODIBAMOCYJH-ZJSXRUAMSA-N
InChi (Click to copy)
InChI=1S/C25H24O11/c1-32-17-8-13(26)9-18-14(17)10-21(36-25(31)12-4-15(27)22(29)16(28)5-12)24(35-18)11-6-19(33-2)23(30)20(7-11)34-3/h4-9,21,24,26-30H,10H2,1-3H3/t21-,24-/m1/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(OC)C(O)=C(OC)C=3)[C@H](OC(C3C=C(O)C(O)=C(O)C=3)=O)CC2=C(OC)C=1

Other Databases

METABOLOMICS ID
FL63BINS0001
PubChem CID
44257124

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 429.21
Topological Polar Surface Area 166.44
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 3.43
Molar Refractivity 124.09

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Updated at
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