Structure Database (LMSD)

Systematic Name
5,7,4'-Trihydroxy-6,8,3'-trimethoxyflavone 7-glucoside
Synonyms
LM ID
LMPK12111460
Formula
C24H26O13
Exact Mass
Calculate m/z
522.137345
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)
QSLQKIQXZKDLIH-HPCJZBTHSA-N
InChi (Click to copy)
InChI=1S/C24H26O13/c1-32-13-6-9(4-5-10(13)26)12-7-11(27)15-17(29)21(33-2)23(22(34-3)20(15)35-12)37-24-19(31)18(30)16(28)14(8-25)36-24/h4-7,14,16,18-19,24-26,28-31H,8H2,1-3H3/t14-,16-,18+,19-,24+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(OC)C2OC(C3C=C(OC)C(O)=CC=3)=CC(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL3FGCGS0005
PubChem CID
21721963

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 434.77
Topological Polar Surface Area 199.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 2.69
Molar Refractivity 128.46

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Created at
-
Updated at
23rd Dec 2021