Structure Database (LMSD)

Common Name
Irilone 4'-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12050373
Formula
C22H20O11
Exact Mass
Calculate m/z
460.100565
Status
Curated
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)
SWSLNGRJTHYWLO-UDEBZQQRSA-N
InChi (Click to copy)
InChI=1S/C22H20O11/c23-6-14-17(25)19(27)20(28)22(33-14)32-10-3-1-9(2-4-10)11-7-29-12-5-13-21(31-8-30-13)18(26)15(12)16(11)24/h1-5,7,14,17,19-20,22-23,25-28H,6,8H2/t14-,17-,19+,20-,22-/m1/s1
SMILES (Click to copy)
C12OCOC1=C(O)C1C(=O)C(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=COC=1C=2

Other Databases

METABOLOMICS ID
FLIAEAGS0002
PubChem CID
101188243

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 370.23
Topological Polar Surface Area 174.49
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 2.69
Molar Refractivity 113.26

Admin

Created at
-
Updated at
18th Oct 2021