Structure Database (LMSD)

Common Name
Afzelechin 4'-O-beta-D-glucopyranoside
Systematic Name
(2R,3S)-2α-[4-(β-D-Glucopyranosyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Synonyms
LM ID
LMPK12020032
Formula
C21H24O10
Exact Mass
Calculate m/z
436.13695
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/
Selliguea feei (#194882)
Polypodiopsida (#241806)
Flavonoids and a proanthocyanidin from rhizomes of Selliguea feei,
Phytochemistry, 1994

String Representations

InChiKey (Click to copy)
IXZVCFYFCCLMQA-DPRDWZRASA-N
InChi (Click to copy)
InChI=1S/C21H24O10/c22-8-16-17(26)18(27)19(28)21(31-16)29-11-3-1-9(2-4-11)20-14(25)7-12-13(24)5-10(23)6-15(12)30-20/h1-6,14,16-28H,7-8H2/t14-,16+,17+,18-,19+,20+,21+/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)[C@@H](O)CC2=C(O)C=1

Other Databases

METABOLOMICS ID
FL63AAGS0008
PubChem CID
10094553

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 372.68
Topological Polar Surface Area 173.44
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 1.32
Molar Refractivity 107.25

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Created at
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Updated at
18th May 2025