Structure Database (LMSD)

O O HO OH O O OH O O OH O OH HO OH
Common Name
Okanin 4'-(4''-acetyl-6''-p-coumarylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12120159
Formula
C32H30O14
Exact Mass
Calculate m/z
638.16356
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)
WKVRKYAYLUKIBW-KNSAYTCFSA-N
InChi (Click to copy)
InChI=1S/C32H30O14/c1-16(33)44-31-25(15-43-26(38)13-6-17-2-7-19(34)8-3-17)46-32(30(42)29(31)41)45-24-12-9-20(27(39)28(24)40)21(35)10-4-18-5-11-22(36)23(37)14-18/h2-14,25,29-32,34,36-37,39-42H,15H2,1H3/b10-4+,13-6+/t25-,29-,30-,31-,32-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(C)=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
FL1C3CGS0005
PubChem CID
10371911

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 4
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 566.12
Topological Polar Surface Area 231.81
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 3.84
Molar Refractivity 160.91

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Created at
-
Updated at
13th Oct 2021