Structure Database (LMSD)

Systematic Name
5,2',6'-Trihydroxy-6,7-dimethoxyflavone 2'-glucoside
Synonyms
LM ID
LMPK12111079
Formula
C23H24O12
Exact Mass
Calculate m/z
492.12678
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)
RAHSMXDAFMQQCL-ZTATXHNCSA-N
InChi (Click to copy)
InChI=1S/C23H24O12/c1-31-14-7-13-17(19(28)22(14)32-2)10(26)6-12(33-13)16-9(25)4-3-5-11(16)34-23-21(30)20(29)18(27)15(8-24)35-23/h3-7,15,18,20-21,23-25,27-30H,8H2,1-2H3/t15-,18-,20+,21-,23-/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)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FE8GS0003
PubChem CID
102445447

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 408.68
Topological Polar Surface Area 190.58
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.68
Molar Refractivity 121.91

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Created at
-
Updated at
20th Dec 2021