Structure Database (LMSD)

Systematic Name
5,2',6'-Trihydroxy-6,7,8-trimethoxyflavone 2'-glucoside
Synonyms
LM ID
LMPK12111422
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)
DKQNLLRUQPBLQO-NVZSQUQVSA-N
InChi (Click to copy)
InChI=1S/C24H26O13/c1-32-21-17(29)15-10(27)7-12(35-20(15)22(33-2)23(21)34-3)14-9(26)5-4-6-11(14)36-24-19(31)18(30)16(28)13(8-25)37-24/h4-7,13,16,18-19,24-26,28-31H,8H2,1-3H3/t13-,16-,18+,19-,24-/m1/s1
SMILES (Click to copy)
C1(O)C=CC=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=1C1=CC(=O)C2C(O)=C(OC)C(OC)=C(OC)C=2O1

Other Databases

METABOLOMICS ID
FL3FG8GS0001
PubChem CID
44258627

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

Admin

Created at
-
Updated at
23rd Dec 2021