Structure Database (LMSD)

Common Name
Isoswertisin 2''-acetate
Systematic Name
Synonyms
LM ID
LMPK12110975
Formula
C24H24O11
Exact Mass
Calculate m/z
488.131865
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)
JQUDPNSJXPBHNN-ACNSVSOQSA-N
InChi (Click to copy)
InChI=1S/C24H24O11/c1-10(26)33-24-21(31)20(30)17(9-25)35-23(24)19-16(32-2)8-14(29)18-13(28)7-15(34-22(18)19)11-3-5-12(27)6-4-11/h3-8,17,20-21,23-25,27,29-31H,9H2,1-2H3/t17-,20-,21+,23+,24-/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=CC(OC)=C([C@H]3[C@H](OC(=O)C)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=2O1

Other Databases

METABOLOMICS ID
FL3FCACS0006
PubChem CID
44258319

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 414.55
Topological Polar Surface Area 178.19
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 3.30
Molar Refractivity 122.72

Admin

Created at
-
Updated at
7th Oct 2021