Structure Database (LMSD)

Systematic Name
5,2',6'-Trihydroxy-7-methoxyflavone 2'-O-glucoside
Synonyms
LM ID
LMPK12110123
Formula
C22H22O11
Exact Mass
Calculate m/z
462.116215
Status
Active
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)
OPGQTTVBIMRHFD-RECXWPGBSA-N
InChi (Click to copy)
InChI=1S/C22H22O11/c1-30-9-5-11(25)17-12(26)7-15(31-14(17)6-9)18-10(24)3-2-4-13(18)32-22-21(29)20(28)19(27)16(8-23)33-22/h2-7,16,19-25,27-29H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
SMILES (Click to copy)
C1(OC)C=C2OC(C3C(O)=CC=CC=3O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FA8GS0007
PubChem CID
101262883

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 382.59
Topological Polar Surface Area 181.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.68
Molar Refractivity 115.35

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Created at
-
Updated at
20th Sep 2021