Structure Database (LMSD)

Systematic Name
3,4,2'-Trihydroxy-6'',6''-dimethylpyrano[2'',3'':4',3']chalcone
Synonyms
LM ID
LMPK12120082
Formula
C20H18O5
Exact Mass
Calculate m/z
338.115425
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)
PSRXBIVVQYDUHH-ZZXKWVIFSA-N
InChi (Click to copy)
InChI=1S/C20H18O5/c1-20(2)10-9-14-18(25-20)8-5-13(19(14)24)15(21)6-3-12-4-7-16(22)17(23)11-12/h3-11,22-24H,1-2H3/b6-3+
SMILES (Click to copy)
C1=CC(O)=C(O)C=C1/C=C/C(=O)C1C(O)=C2C=CC(C)(C)OC2=CC=1

Other Databases

METABOLOMICS ID
FL1C1ANP0007
PubChem CID
42607537

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 315.87
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.17
Molar Refractivity 95.50

Admin

Created at
-
Updated at
-