Structure Database (LMSD)

Common Name
Arthromerin B
Systematic Name
Afzelechin-3-O-β-D-glucopyranoside
Synonyms
LM ID
LMPK12020027
Formula
C21H24O10
Exact Mass
Calculate m/z
436.13695
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/
Selliguea mairei (#1190828)
Polypodiopsida (#241806)
Two afzelechin glycosides from Arthromeris mairei,
Phytochemistry, 1992

String Representations

InChiKey (Click to copy)
XWMNERHJDTUVJN-WSRGUFLPSA-N
InChi (Click to copy)
InChI=1S/C21H24O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-6,15-28H,7-8H2/t15-,16-,17-,18+,19-,20+,21-/m1/s1
SMILES (Click to copy)
C(O)[C@H]1O[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
FL63AAGS0003
PubChem CID
44257058

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 1.67
Molar Refractivity 107.15

Admin

Created at
-
Updated at
24th Jan 2022