Structure Database (LMSD)

OH O HO HO O O OH O O O OH
Common Name
Okanin 3,4,3'-trimethyl ether 4'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12120174
Formula
C24H28O11
Exact Mass
Calculate m/z
492.163165
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
AMJJFXGJSSDKHJ-QPJJXVBHSA-N
InChi (Click to copy)
InChI=1S/C24H28O11/c1-31-15-8-5-12(10-17(15)32-2)4-7-14(26)13-6-9-16(23(33-3)19(13)27)34-24-22(30)21(29)20(28)18(11-25)35-24/h4-10,18,20-22,24-25,27-30H,11H2,1-3H3/b7-4+
SMILES (Click to copy)
C1(OC2OC(CO)C(O)C(O)C2O)C=CC(C(=O)/C=C/C2C=CC(OC)=C(OC)C=2)=C(O)C=1OC

References

Taxonomy Information

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

Other Databases

CHEBI ID
185888
METABOLOMICS ID
FL1C3CGS0020
PubChem CID
42607574

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 3
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 440.45
Topological Polar Surface Area 166.44
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 2.21
Molar Refractivity 125.01

Admin

Created at
-
Updated at
-