Structure Database (LMSD)

Common Name
Eupalitin 3-galactoside
Systematic Name
Synonyms
LM ID
LMPK12112814
Formula
C23H24O12
Exact Mass
Calculate m/z
492.12678
Status
Active
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)
FFRYQAOUWMJQCX-LTGKLFRMSA-N
InChi (Click to copy)
InChI=1S/C23H24O12/c1-31-12-7-11-14(16(27)21(12)32-2)17(28)22(20(33-11)9-3-5-10(25)6-4-9)35-23-19(30)18(29)15(26)13(8-24)34-23/h3-7,13,15,18-19,23-27,29-30H,8H2,1-2H3/t13-,15+,18+,19-,23+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FEAGA0003
PubChem CID
9805669

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 408.68
Topological Polar Surface Area 190.58
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.68
Molar Refractivity 121.91

Admin

Created at
-
Updated at
27th Oct 2021