Structure Database (LMSD)

O OH HO OH O
Common Name
Sappanchalcone
Systematic Name
Synonyms
LM ID
LMPK12120114
Formula
C16H14O5
Exact Mass
Calculate m/z
286.084125
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
JVGNTXGHBHMJDO-QHHAFSJGSA-N
InChi (Click to copy)
InChI=1S/C16H14O5/c1-21-16-9-11(17)4-5-12(16)13(18)6-2-10-3-7-14(19)15(20)8-10/h2-9,17,19-20H,1H3/b6-2+
SMILES (Click to copy)
C1(O)=CC=C(C(=O)/C=C/C2C=CC(O)=C(O)C=2)C(OC)=C1

References

Taxonomy Information

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

Other Databases

CHEBI ID
66172
METABOLOMICS ID
FL1C1CNS0004
PubChem CID
5319493

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 261.67
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.71
Molar Refractivity 77.79

Admin

Created at
-
Updated at
-