Structure Database (LMSD)

Common Name
Catechin 7-O-beta-D-xyloside
Systematic Name
(2S,3R,4S,5R)-2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychroman-7-yl]oxyoxane-3,4,5-triol
Synonyms
LM ID
LMPK12020046
Formula
C20H22O10
Exact Mass
Calculate m/z
422.1213
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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/
Scolytus multistriatus (#160329)
Insecta (#50557)
Structure of the water-soluble feeding stimulant for Scolytus multistriatus: A revision,
Phytochemistry, 1973

String Representations

InChiKey (Click to copy)
UQKKDJWFQBNZBJ-MLYGIHNMSA-N
InChi (Click to copy)
InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)C=C2O[C@]([H])(C3C=CC(O)=C(O)C=3)[C@@]([H])(O)CC2=C(O)C=1

Other Databases

KEGG ID
C09617
CHEBI ID
28117
METABOLOMICS ID
FL63ACGS0001
PubChem CID
73533

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 355.38
Topological Polar Surface Area 173.44
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 1.38
Molar Refractivity 102.40

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Created at
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Updated at
8th Apr 2025