LIPID MAPS

Structure Database (LMSD)

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Common Name

Arthromerin A

Systematic Name

Afzelechin-3-O-β-D-xylopyranoside

Synonyms

LM ID

LMPK12020025

Formula

C₂₀H₂₂O₉

Exact Mass

Calculate m/z

406.126385

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View NP-MRD ID(NMR) spectrum

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Viridiplantae (#33090)

Flavonoid imported from http://metabolomics.jp/

Selliguea mairei (#1190828)

Polypodiopsida (#241806)

Two afzelechin glycosides from Arthromeris mairei,
Phytochemistry, 1992

DOI: 10.1016/0031-9422(92)80488-Z

String Representations

InChiKey (Click to copy)

PNKDYHXWXNUKQK-AZQPHWPRSA-N

InChi (Click to copy)

InChI=1S/C20H22O9/c21-10-3-1-9(2-4-10)19-16(29-20-18(26)17(25)14(24)8-27-20)7-12-13(23)5-11(22)6-15(12)28-19/h1-6,14,16-26H,7-8H2/t14-,16-,17+,18-,19+,20+/m1/s1

SMILES (Click to copy)

C1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1CC2=C(C=C(C=C2O[C@H]1C1=CC=C(C=C1)O)O)O

Other Databases

METABOLOMICS ID

FL63AAGS0001

PubChem CID

44257056

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 4

Aromatic Rings 2

Rotatable Bonds 3

Van der Waals Molecular Volume 346.59

Topological Polar Surface Area 153.21

Hydrogen Bond Donors 6

Hydrogen Bond Acceptors 9

logP 2.02

Molar Refractivity 100.63

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Created at

Updated at

24th Jan 2022