Structure Database (LMSD)

Common Name
Nothofagin
Systematic Name
1-(3-β-D-Glucopyranosyl-2,4,6-trihydroxyphenyl)-3-(4-hydroxyphenyl)-1-propanone
Synonyms
LM ID
LMPK12120514
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]
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)
VZBPTZZTCBNBOZ-VJXVFPJBSA-N
InChi (Click to copy)
InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1
SMILES (Click to copy)
C(CC(=O)C1C(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(O)=CC=1O)C1C=CC(O)=CC=1

Other Databases

Wikipedia
Nothofagin
METABOLOMICS ID
FL1DAACS0001
PubChem CID
21722188
PDB ID
E7F

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 382.40
Topological Polar Surface Area 190.21
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 10
logP 1.27
Molar Refractivity 107.45

Admin

Created at
-
Updated at
5th Oct 2021