Structure Database (LMSD)

Common Name
Swertisin 8-methyl ether
Systematic Name
Synonyms
  • Precatorin I
LM ID
LMPK12111338
Formula
C23H24O11
Exact Mass
Calculate m/z
476.131865
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)
LRJVZJKYYZEITI-NLMIBYRWSA-N
InChi (Click to copy)
InChI=1S/C23H24O11/c1-31-21-15(20-19(30)18(29)16(27)13(8-24)34-20)17(28)14-11(26)7-12(33-22(14)23(21)32-2)9-3-5-10(25)6-4-9/h3-7,13,16,18-20,24-25,27-30H,8H2,1-2H3/t13-,16-,18+,19-,20+/m1/s1
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FFACS0002
PubChem CID
102120185

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 399.89
Topological Polar Surface Area 181.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.73
Molar Refractivity 119.72

Admin

Created at
-
Updated at
29th Nov 2021