Structure Database (LMSD)

Common Name
Spinosin 6'''-(E)-sinapoyl ester
Systematic Name
Synonyms
  • Swertisin 6'''-O-sinapoyl 2''-O-glucoside
LM ID
LMPK12110994
Formula
C39H42O19
Exact Mass
Calculate m/z
814.232035
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
BFWPTYMTWQBGHH-HBUIBRSASA-N
InChi (Click to copy)
InChI=1S/C39H42O19/c1-51-21-13-22-28(19(42)12-20(55-22)17-5-7-18(41)8-6-17)33(47)29(21)37-38(35(49)31(45)25(14-40)56-37)58-39-36(50)34(48)32(46)26(57-39)15-54-27(43)9-4-16-10-23(52-2)30(44)24(11-16)53-3/h4-13,25-26,31-32,34-41,44-50H,14-15H2,1-3H3/b9-4+/t25-,26-,31-,32-,34+,35+,36-,37+,38-,39+/m1/s1
SMILES (Click to copy)
O(C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C3C(=O)C=C(C4C=CC(O)=CC=4)OC=3C=C2OC)O1)C(/C=C/C1C=C(OC)C(O)=C(OC)C=1)=O

Other Databases

METABOLOMICS ID
FL3FCACS0025
PubChem CID
101616450

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 6
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 698.19
Topological Polar Surface Area 298.10
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 19
logP 4.25
Molar Refractivity 202.97

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Created at
-
Updated at
29th Nov 2021