Structure Database (LMSD)

Common Name
Valafolone
Systematic Name
Synonyms
LM ID
LMPK12120358
Formula
C22H24O7
Exact Mass
Calculate m/z
400.152205
Status
Curated
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)
YABVHCBUBNHULG-ZHACJKMWSA-N
InChi (Click to copy)
InChI=1S/C22H24O7/c1-13(2)12-16(24)29-22-19(26)21(28-4)18(25)17(20(22)27-3)15(23)11-10-14-8-6-5-7-9-14/h5-11,13,25-26H,12H2,1-4H3/b11-10+
SMILES (Click to copy)
C1=CC=CC=C1/C=C/C(=O)C1C(O)=C(OC)C(O)=C(OC(=O)CC(C)C)C=1OC

Other Databases

METABOLOMICS ID
FL1CG9NI0003
PubChem CID
14630598

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 380.41
Topological Polar Surface Area 102.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.96
Molar Refractivity 107.77

Admin

Created at
-
Updated at
-