Structure Database (LMSD)

Common Name
Okanin 4'-(6''-p-coumarylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12120158
Status
Active
Exact Mass
Calculate m/z
596.152995
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)
SJGXLSYEYLGFRT-SIAGYLGLSA-N
InChi (Click to copy)
InChI=1S/C30H28O13/c31-17-6-1-15(2-7-17)5-12-24(35)41-14-23-27(38)28(39)29(40)30(43-23)42-22-11-8-18(25(36)26(22)37)19(32)9-3-16-4-10-20(33)21(34)13-16/h1-13,23,27-31,33-34,36-40H,14H2/b9-3+,12-5+/t23-,27-,28+,29-,30-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)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 43
Rings 4
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 525.37
Topological Polar Surface Area 225.74
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 3.27
Molar Refractivity 151.37

Admin

Created at
-
Updated at
5th Oct 2021