Structure Database (LMSD)

Common Name
Keyakinin
Systematic Name
6-β-D-Glucopyranosyl-3,4',5-trihydroxy-7-methoxyflavone
Synonyms
LM ID
LMPK12112556
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)
FWCFJKZMFJQKIT-WXZPSOLRSA-N
InChi (Click to copy)
InChI=1S/C22H22O11/c1-31-10-6-11-13(17(27)19(29)21(32-11)8-2-4-9(24)5-3-8)16(26)14(10)22-20(30)18(28)15(25)12(7-23)33-22/h2-6,12,15,18,20,22-26,28-30H,7H2,1H3/t12-,15-,18+,20-,22+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL5FCACS0001
PubChem CID
44559819

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 382.59
Topological Polar Surface Area 192.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.43
Molar Refractivity 114.83

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Created at
-
Updated at
23rd Dec 2021