Structure Database (LMSD)

OH HO OH O O HO HO OH O O O OH
Common Name
Okanin 4'-(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12120157
Formula
C23H24O12
Exact Mass
Calculate m/z
492.12678
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)
PLCKXYSWZCDSJH-NYUCKZKASA-N
InChi (Click to copy)
InChI=1S/C23H24O12/c1-10(24)33-9-17-20(30)21(31)22(32)23(35-17)34-16-7-4-12(18(28)19(16)29)13(25)5-2-11-3-6-14(26)15(27)8-11/h2-8,17,20-23,26-32H,9H2,1H3/b5-2+/t17-,20-,21+,22-,23-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)C=CC(C(=O)/C=C/C2C=CC(O)=C(O)C=2)=C(O)C=1O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C3CGS0003
PubChem CID
14213555

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 3
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 429.30
Topological Polar Surface Area 205.51
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 1.87
Molar Refractivity 119.90

Admin

Created at
-
Updated at
5th Oct 2021