Structure Database (LMSD)

Common Name
Iriflogenin 4'-O-glucoside
Systematic Name
Synonyms
  • Irifloside
LM ID
LMPK12050393
Formula
C23H22O12
Exact Mass
Calculate m/z
490.11113
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)
ZYXMBDJAUWLBQW-ZTATXHNCSA-N
InChi (Click to copy)
InChI=1S/C23H22O12/c1-30-12-4-9(2-3-11(12)34-23-21(29)20(28)18(26)15(6-24)35-23)10-7-31-13-5-14-22(33-8-32-14)19(27)16(13)17(10)25/h2-5,7,15,18,20-21,23-24,26-29H,6,8H2,1H3/t15-,18-,20+,21-,23-/m1/s1
SMILES (Click to copy)
C12OCOC1=C(O)C1C(=O)C(C3C=C(OC)C(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
FLIAECGS0001
PubChem CID
102090477

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 396.32
Topological Polar Surface Area 183.72
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 12
logP 2.70
Molar Refractivity 119.81

Admin

Created at
-
Updated at
18th Oct 2021