Structure Database (LMSD)

Common Name
Isoetin 7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110882
Formula
C21H20O12
Exact Mass
Calculate m/z
464.09548
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)
NVUHNNHRBAHSFM-QNDFHXLGSA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c22-6-16-18(28)19(29)20(30)21(33-16)31-7-1-12(26)17-13(27)5-14(32-15(17)2-7)8-3-10(24)11(25)4-9(8)23/h1-5,16,18-26,28-30H,6H2/t16-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C(O)=CC(O)=C(O)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FALGS0001
PubChem CID
44258283

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 374.08
Topological Polar Surface Area 212.58
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 2.08
Molar Refractivity 112.13

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Created at
-
Updated at
24th Sep 2021