Structure Database (LMSD)

Systematic Name
5,8-Dihydroxy-6,7,4'-trimethoxyflavone 8-glucoside
Synonyms
LM ID
LMPK12111441
Formula
C24H26O12
Exact Mass
Calculate m/z
506.14243
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)
HAQVXLCFBZPLIA-HPCJZBTHSA-N
InChi (Click to copy)
InChI=1S/C24H26O12/c1-31-11-6-4-10(5-7-11)13-8-12(26)15-17(28)21(32-2)22(33-3)23(20(15)34-13)36-24-19(30)18(29)16(27)14(9-25)35-24/h4-8,14,16,18-19,24-25,27-30H,9H2,1-3H3/t14-,16-,18+,19-,24+/m1/s1
SMILES (Click to copy)
C1C=C(OC)C=CC=1C1=CC(=O)C2C(O)=C(OC)C(OC)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=2O1

Other Databases

METABOLOMICS ID
FL3FGAGS0006
PubChem CID
11972372

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 425.98
Topological Polar Surface Area 179.58
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 12
logP 2.99
Molar Refractivity 126.79

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Created at
-
Updated at
23rd Dec 2021