Structure Database (LMSD)

Common Name
Gossypetin 3,8,3'-trimethyl ether
Systematic Name
5,7,4'-Trihydroxy-3,8,3'-trimethoxyflavone
Synonyms
LM ID
LMPK12113245
Formula
C18H16O8
Exact Mass
Calculate m/z
360.08452
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)
XZGZRRSEIISPEP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)15-18(25-3)14(22)13-10(20)7-11(21)16(24-2)17(13)26-15/h4-7,19-21H,1-3H3
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(OC)C(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCNS0015
PubChem CID
5386961

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
-