Structure Database (LMSD)

Common Name
Chrysosplenol D
Systematic Name
5,3',4'-Trihydroxy-3,6,7-trimethoxyflavone
Synonyms
  • Quercetagetin 3,6,7-Trimethyl ether
LM ID
LMPK12112998
Formula
C18H16O8
Exact Mass
Calculate m/z
360.08452
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
BYWLLSQTJBXAPV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O)C(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

KEGG ID
C04552
HMDB ID
HMDB0130258
CHEBI ID
18016
METABOLOMICS ID
FL5FECNS0017
PubChem CID
5280699

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 299.38
Topological Polar Surface Area 118.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 3.50
Molar Refractivity 92.68

Admin

Created at
-
Updated at
-