Structure Database (LMSD)

Common Name
Isoetin 2'-xyloside
Systematic Name
Synonyms
LM ID
LMPK12110883
Formula
C20H18O11
Exact Mass
Calculate m/z
434.084915
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)
KDJLAZUNMUDLGA-RHMWYWNKSA-N
InChi (Click to copy)
InChI=1S/C20H18O11/c21-7-1-11(24)17-12(25)5-14(30-16(17)2-7)8-3-9(22)10(23)4-15(8)31-20-19(28)18(27)13(26)6-29-20/h1-5,13,18-24,26-28H,6H2/t13-,18+,19-,20+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)=CC(O)=C(O)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FALGS0002
PubChem CID
14841187

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 347.99
Topological Polar Surface Area 192.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.43
Molar Refractivity 105.61

Admin

Created at
-
Updated at
12th Apr 2022