Structure Database (LMSD)

Systematic Name
6-C-β-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone
Synonyms
LM ID
LMPK12110881
Formula
C21H20O12
Exact Mass
Calculate m/z
464.09548
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)
VGWBNVOKYXNHPW-VJXVFPJBSA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c22-5-14-17(28)19(30)20(31)21(33-14)16-11(27)4-13-15(18(16)29)10(26)3-12(32-13)6-1-8(24)9(25)2-7(6)23/h1-4,14,17,19-25,27-31H,5H2/t14-,17-,19+,20-,21+/m1/s1
SMILES (Click to copy)
C1C(O)=C(O)C=C(O)C=1C1=CC(=O)C2C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FALCS0001
PubChem CID
44258282

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 374.08
Topological Polar Surface Area 223.58
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 12
logP 1.83
Molar Refractivity 111.61

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Created at
-
Updated at
23rd Dec 2021