Structure Database (LMSD)

Common Name
Irisolidone 7-O-glucoside
Systematic Name
Synonyms
  • Kakkalidone
LM ID
LMPK12050375
Formula
C23H24O11
Exact Mass
Calculate m/z
476.131865
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
XKNZYDKRYPYTHS-ZTATXHNCSA-N
InChi (Click to copy)
InChI=1S/C23H24O11/c1-30-11-5-3-10(4-6-11)12-9-32-13-7-14(22(31-2)19(27)16(13)17(12)25)33-23-21(29)20(28)18(26)15(8-24)34-23/h3-7,9,15,18,20-21,23-24,26-29H,8H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C(OC)=C(O)C2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAEAGS0004
PubChem CID
10027948

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 399.89
Topological Polar Surface Area 170.35
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 2.98
Molar Refractivity 120.24

Admin

Created at
-
Updated at
18th Oct 2021