Structure Database (LMSD)

Common Name
8-C-beta-D-Glucopyranosyldiosmetin
Systematic Name
8-β-D-Glucopyranosyl-5,7,3'-trihydroxy-4'-methoxyflavone
Synonyms
LM ID
LMPK12110801
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)
NSUGQZFWSLTJRI-PGPONNFDSA-N
InChi (Click to copy)
InChI=1S/C22H22O11/c1-31-13-3-2-8(4-9(13)24)14-6-12(27)16-10(25)5-11(26)17(21(16)32-14)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-26,28-30H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(OC)=C(O)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAECS0001
PubChem CID
101387091

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