Structure Database (LMSD)

Common Name
Dihydropedicin
Systematic Name
Synonyms
LM ID
LMPK12120562
Formula
C18H20O6
Exact Mass
Calculate m/z
332.12599
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)
HIEHRZJVVWOTEJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H20O6/c1-22-16-13(12(19)10-9-11-7-5-4-6-8-11)14(20)17(23-2)18(24-3)15(16)21/h4-8,20-21H,9-10H2,1-3H3
SMILES (Click to copy)
C1(OC)C(O)=C(OC)C(C(=O)CCC2C=CC=CC=2)=C(O)C=1OC

Other Databases

CHEBI ID
184598
METABOLOMICS ID
FL1DG9NS0001
PubChem CID
10449415

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 2
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 307.70
Topological Polar Surface Area 85.22
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.94
Molar Refractivity 88.52

Admin

Created at
-
Updated at
-