Structure Database (LMSD)

Common Name
Chalconaringenin 2'-xyloside
Systematic Name
Synonyms
LM ID
LMPK12120249
Formula
C20H20O9
Exact Mass
Calculate m/z
404.110735
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
YFTPPEJHVJJJMC-QZZFVNFASA-N
InChi (Click to copy)
InChI=1S/C20H20O9/c21-11-4-1-10(2-5-11)3-6-13(23)17-14(24)7-12(22)8-16(17)29-20-19(27)18(26)15(25)9-28-20/h1-8,15,18-22,24-27H,9H2/b6-3+/t15-,18+,19-,20+/m1/s1
SMILES (Click to copy)
C1(O)C=C(O)C(C(=O)/C=C/C2C=CC(O)=CC=2)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)C=1

Other Databases

METABOLOMICS ID
FL1CAAGS0003
PubChem CID
42607603

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 353.67
Topological Polar Surface Area 158.98
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 1.95
Molar Refractivity 102.17

Admin

Created at
-
Updated at
12th Apr 2022