Structure Database (LMSD)

Common Name
8-O-Methylretusin 7-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12050130
Formula
C23H24O10
Exact Mass
Calculate m/z
460.13695
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
WTXMHYXTGODDJX-PUIBNRJISA-N
InChi (Click to copy)
InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-21-13(17(14)25)7-8-15(22(21)30-2)32-23-20(28)19(27)18(26)16(9-24)33-23/h3-8,10,16,18-20,23-24,26-28H,9H2,1-2H3/t16-,18-,19+,20-,23-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=CC2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1OC

Other Databases

METABOLOMICS ID
FLIA3AGS0002
PubChem CID
131637615

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 391.10
Topological Polar Surface Area 150.12
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 3.27
Molar Refractivity 118.58

Admin

Created at
-
Updated at
18th Oct 2021