Structure Database (LMSD)

Common Name
Spinacetin
Systematic Name
3,4',5,7-Tetrahydroxy-3',6-dimethoxyflavone
Synonyms
  • Quercetagetin 3',6-dimethyl ether
LM ID
LMPK12112995
Formula
C17H14O8
Exact Mass
Calculate m/z
346.06887
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)
XWIDINOKCRFVHQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1OC

Other Databases

Wikipedia
Spinacetin
HMDB ID
HMDB0030587
CHEBI ID
175364
METABOLOMICS ID
FL5FECNS0014
PubChem CID
5321435

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 282.08
Topological Polar Surface Area 129.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 3.20
Molar Refractivity 87.79

Admin

Created at
-
Updated at
-