Structure Database (LMSD)

Systematic Name
5,7,2',3',4'-Pentahydroxy-3,6-dimethoxyflavone 7-glucoside
Synonyms
LM ID
LMPK12113046
Formula
C23H24O14
Exact Mass
Calculate m/z
524.11661
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)
VRDVBYFMIGJXEG-VBUZMKOSSA-N
InChi (Click to copy)
InChI=1S/C23H24O14/c1-33-21-10(36-23-19(32)18(31)15(28)11(6-24)37-23)5-9-12(16(21)29)17(30)22(34-2)20(35-9)7-3-4-8(25)14(27)13(7)26/h3-5,11,15,18-19,23-29,31-32H,6H2,1-2H3/t11-,15-,18+,19-,23-/m1/s1
SMILES (Click to copy)
C1(O)C(O)=C(O)C=CC=1C1=C(OC)C(=O)C2C(O)=C(OC)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FELGS0004
PubChem CID
44259890

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 426.26
Topological Polar Surface Area 231.04
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.09
Molar Refractivity 125.24

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Created at
-
Updated at
23rd Sep 2021