Structure Database (LMSD)

Systematic Name
7,3',4'-Trihydroxyflavone 7-glucoside
Synonyms
LM ID
LMPK12110037
Formula
C21H20O10
Exact Mass
Calculate m/z
432.10565
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)
IVCZEZUJCMWBBR-YMQHIKHWSA-N
InChi (Click to copy)
InChI=1S/C21H20O10/c22-8-17-18(26)19(27)20(28)21(31-17)29-10-2-3-11-13(24)7-15(30-16(11)6-10)9-1-4-12(23)14(25)5-9/h1-7,17-23,25-28H,8H2/t17-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL3F1CGS0001
PubChem CID
14656729

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 356.50
Topological Polar Surface Area 172.12
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 2.67
Molar Refractivity 108.80

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Created at
-
Updated at
28th Nov 2021