Structure Database (LMSD)

Common Name
Okanin 4'-(6''-p-coumarylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12120158
Formula
C30H28O13
Exact Mass
Calculate m/z
596.152995
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

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

Other Databases

METABOLOMICS ID
FL1C3CGS0004
PubChem CID
15755772

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