Structure Database (LMSD)

Common Name
Casticin
Systematic Name
3,6,7,4'-Tetra-O-methyl-5,3'-dihydroxyflavone
Synonyms
  • Quercetagetin 3,6,7,4'-tetramethyl ether
LM ID
LMPK12113010
Formula
C19H18O8
Exact Mass
Calculate m/z
374.10017
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
PJQLSMYMOKWUJG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O)C(OC)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

HMDB ID
HMDB0030660
CHEBI ID
69355
METABOLOMICS ID
FL5FECNS0029
PubChem CID
5315263
Cayman ID
16976

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 316.68
Topological Polar Surface Area 107.59
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 3.81
Molar Refractivity 97.57

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Updated at
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