Structure Database (LMSD)

Common Name
Isoetin 2'-(4''-acetylxyloside)
Systematic Name
Synonyms
LM ID
LMPK12110886
Formula
C22H20O12
Exact Mass
Calculate m/z
476.09548
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)
TUOJCDPSHAVURV-ZDFPQIBNSA-N
InChi (Click to copy)
InChI=1S/C22H20O12/c1-8(23)32-18-7-31-22(21(30)20(18)29)34-16-5-12(26)11(25)4-10(16)15-6-14(28)19-13(27)2-9(24)3-17(19)33-15/h2-6,18,20-22,24-27,29-30H,7H2,1H3/t18-,20+,21-,22+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C(O[C@H]4[C@H](O)[C@@H](O)[C@H](OC(=O)C)CO4)=CC(O)=C(O)C=3)=CC(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FALGS0005
PubChem CID
14841189

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 388.74
Topological Polar Surface Area 198.42
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 3.00
Molar Refractivity 115.16

Admin

Created at
-
Updated at
12th Apr 2022