Structure Database (LMSD)

Common Name
Isoswertisin 6'''-O-feruloyl 2''-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111002
Formula
C38H40O18
Exact Mass
Calculate m/z
784.22147
Status
Active
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)
NOVNUXFLDIDOCB-TVMLTEFGSA-N
InChi (Click to copy)
InChI=1S/C38H40O18/c1-50-23-11-16(3-9-19(23)41)4-10-27(44)52-15-26-31(46)32(47)34(49)38(55-26)56-37-33(48)30(45)25(14-39)54-36(37)29-24(51-2)13-21(43)28-20(42)12-22(53-35(28)29)17-5-7-18(40)8-6-17/h3-13,25-26,30-34,36-41,43,45-49H,14-15H2,1-2H3/b10-4+/t25-,26-,30-,31-,32+,33+,34-,36+,37-,38+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=CC(OC)=C([C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O)=C(OC)C=5)=O)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=2O1

Other Databases

METABOLOMICS ID
FL3FCACS0033
PubChem CID
10795344

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
7th Oct 2021