Structure Database (LMSD)

Systematic Name
3'-Formyl-2',4',6'-trihydroxy-5'-methyldihydrochalcone
Synonyms
LM ID
LMPK12120489
Formula
C17H16O5
Exact Mass
Calculate m/z
300.099775
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)
HKKGGXRAYMJKFW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-10-15(20)12(9-18)17(22)14(16(10)21)13(19)8-7-11-5-3-2-4-6-11/h2-6,9,20-22H,7-8H2,1H3
SMILES (Click to copy)
C1(O)C(C=O)=C(O)C(C(=O)CCC2C=CC=CC=2)=C(O)C=1C

Other Databases

METABOLOMICS ID
FL1DA9NM0003
PubChem CID
11033908

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 278.97
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.74
Molar Refractivity 80.65

Admin

Created at
-
Updated at
-