Structure Database (LMSD)

Common Name
Epigallocatechin 3-O-p-coumarate
Systematic Name
Synonyms
LM ID
LMPK12020117
Formula
C24H20O9
Exact Mass
Calculate m/z
452.110735
Status
Active
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)
HKPGWUPXXPIOAN-XMTAIGAMSA-N
InChi (Click to copy)
InChI=1S/C24H20O9/c25-14-4-1-12(2-5-14)3-6-22(30)32-21-11-16-17(27)9-15(26)10-20(16)33-24(21)13-7-18(28)23(31)19(29)8-13/h1-10,21,24-29,31H,11H2/b6-3+/t21-,24-/m1/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=C(O)C=3)[C@H](OC(/C=C/C3C=CC(O)=CC=3)=O)CC2=C(O)C=1

Other Databases

HMDB ID
HMDB0038362
CHEBI ID
136601
METABOLOMICS ID
FL63AGNN0002
PubChem CID
6474788

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 391.69
Topological Polar Surface Area 158.98
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 3.51
Molar Refractivity 115.81

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Updated at
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