Structure Database (LMSD)

Common Name
Hibiscetin heptamethyl ether
Systematic Name
Synonyms
LM ID
LMPK12113278
Formula
C22H24O9
Exact Mass
Calculate m/z
432.142035
Status
Curated
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)
AFQWYRUBZJYCIF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O9/c1-24-12-10-15(27-4)20(29-6)21-16(12)17(23)22(30-7)18(31-21)11-8-13(25-2)19(28-5)14(9-11)26-3/h8-10H,1-7H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=C(OC)C(OC)=C(OC)C=3)=C(OC)C(=O)C=2C(OC)=C1

Other Databases

CHEBI ID
182687
METABOLOMICS ID
FL5FFGNS0007
PubChem CID
5318050

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 377.37
Topological Polar Surface Area 94.82
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 4.42
Molar Refractivity 113.89

Admin

Created at
-
Updated at
-