Structure Database (LMSD)

Common Name
Okanin 4'-(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12120157
Status
Active
Exact Mass
Calculate m/z
492.12678
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
PubChem CID

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