Structure Database (LMSD)

Common Name
Epigallocatechin 3-O-vanillate
Systematic Name
Synonyms
LM ID
LMPK12020132
Formula
C23H20O10
Exact Mass
Calculate m/z
456.10565
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)
ZQUCIEABYDEGHK-IFMALSPDSA-N
InChi (Click to copy)
InChI=1S/C23H20O10/c1-31-19-6-10(2-3-14(19)25)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)11-4-16(27)21(29)17(28)5-11/h2-8,20,22,24-29H,9H2,1H3/t20-,22-/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)=CC=3)=O)CC2=C(O)C=1

Other Databases

CHEBI ID
180380
METABOLOMICS ID
FL63AGNS0016
PubChem CID
44257119

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 385.82
Topological Polar Surface Area 168.21
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 3.12
Molar Refractivity 112.66

Admin

Created at
-
Updated at
-