Structure Database (LMSD)

Common Name
Catechin 3'-O-beta-D-glucopyranoside
Systematic Name
(2R,3S)-3,5,7,3',4'-Pentahydroxyflavan 3'-O-β-D-glucopyranoside
Synonyms
LM ID
LMPK12020063
Formula
C21H24O11
Exact Mass
Calculate m/z
452.131866
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/
Rheum rhabarbarum (#3621)
Magnoliopsida (#3398)
Tannins and Related Compounds. XLV. Rhubarb. (5). : Isolation and Characterization of Flavan-3-ol and Procyanidin Glucosides,
Chem Pharm Bull (Tokyo), 1986

String Representations

InChiKey (Click to copy)
ZZTOVZGFHZQEAT-FBEISHDNSA-N
InChi (Click to copy)
InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-3-8(1-2-11(15)24)20-13(26)6-10-12(25)4-9(23)5-14(10)30-20/h1-5,13,16-29H,6-7H2/t13-,16+,17+,18-,19+,20+,21+/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=CC(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3)[C@@H](O)CC2=C(O)C=1

Other Databases

METABOLOMICS ID
FL63ACGS0019
PubChem CID
21626705

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 381.47
Topological Polar Surface Area 193.67
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 1.02
Molar Refractivity 108.92

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Created at
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Updated at
14th May 2025