Structure Database (LMSD)

Common Name
Isoetin 7-glucoside-2'-xyloside
Systematic Name
Synonyms
LM ID
LMPK12110885
Formula
C26H28O16
Exact Mass
Calculate m/z
596.13774
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)
AANLEWIAEUDQBM-VVLSUMKGSA-N
InChi (Click to copy)
InChI=1S/C26H28O16/c27-6-18-21(34)22(35)24(37)26(42-18)39-8-1-12(30)19-13(31)5-15(40-17(19)2-8)9-3-10(28)11(29)4-16(9)41-25-23(36)20(33)14(32)7-38-25/h1-5,14,18,20-30,32-37H,6-7H2/t14-,18-,20+,21-,22+,23-,24-,25+,26-/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[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
FL3FALGS0004
PubChem CID
14841191

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 483.38
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 1.62
Molar Refractivity 141.39

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Created at
-
Updated at
27th Sep 2021