Structure Database (LMSD)

Systematic Name
6'-Hydroxy-3,4,2',3',4'-pentamethoxychalcone
Synonyms
LM ID
LMPK12120347
Formula
Exact Mass
Calculate m/z
374.136555
Status
Curated

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
YYGVWBCOVUSNQT-SOFGYWHQSA-N
InChi (Click to copy)
InChI=1S/C20H22O7/c1-23-15-9-7-12(10-16(15)24-2)6-8-13(21)18-14(22)11-17(25-3)19(26-4)20(18)27-5/h6-11,22H,1-5H3/b8-6+
SMILES (Click to copy)
C1(OC)=C(OC)C(OC)=C(C(=O)/C=C/C2C=CC(OC)=C(OC)C=2)C(O)=C1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 2
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 348.45
Topological Polar Surface Area 83.45
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.33
Molar Refractivity 100.67

Admin

Created at
-
Updated at
-