Structure Database (LMSD)

Common Name
Catechin 5-O-beta-D-glucopyranoside-4'-Me
Systematic Name
Synonyms
LM ID
LMPK12020112
Formula
C22H26O11
Exact Mass
Calculate m/z
466.147515
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)
GPVCBKWGXPUYOQ-GNWPIFJVSA-N
InChi (Click to copy)
InChI=1S/C22H26O11/c1-30-14-3-2-9(4-12(14)25)21-13(26)7-11-15(31-21)5-10(24)6-16(11)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-6,13,17-29H,7-8H2,1H3/t13-,17+,18+,19-,20+,21+,22+/m0/s1
SMILES (Click to copy)
C12C[C@H](O)[C@@H](C3C=CC(OC)=C(O)C=3)OC=1C=C(O)C=C2O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL63AEGS0001
PubChem CID
44257111

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 398.77
Topological Polar Surface Area 182.67
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 1.33
Molar Refractivity 113.80

Admin

Created at
-
Updated at
15th Oct 2021