Structure Database (LMSD)

Common Name
Spinosin 6'''-(E)-ferulate
Systematic Name
Synonyms
  • Swertisin 6'''-O-feruloyl 2''-O-glucoside
LM ID
LMPK12110993
Formula
C38H40O18
Exact Mass
Calculate m/z
784.22147
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
WZAXZHIVHPRTIU-IHIXZLSHSA-N
InChi (Click to copy)
InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/b10-4+/t25-,26-,30-,31-,33+,34+,35-,36+,37-,38+/m1/s1
SMILES (Click to copy)
COC1C(=C(C2=C(C=1)OC(=CC2=O)C1=CC=C(C=C1)O)O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(/C=C/C1=CC=C(C(=C1)OC)O)=O)O)O)CO

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FCACS0024
PubChem CID
21597353

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 672.10
Topological Polar Surface Area 288.87
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 4.24
Molar Refractivity 196.42

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Created at
-
Updated at
29th Nov 2021