Structure Database (LMSD)

Common Name
Zeravschanoside
Systematic Name
Synonyms
LM ID
LMPK12111467
Formula
C21H20O13
Exact Mass
Calculate m/z
480.090395
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
XRZMSYNUNCTBSQ-KKPQBLLMSA-N
InChi (Click to copy)
InChI=1S/C21H20O13/c22-5-11-13(26)15(28)17(30)21(33-11)34-20-16(29)14(27)12-9(25)4-10(32-19(12)18(20)31)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-24,26-31H,5H2/t11-,13-,15+,17-,21+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=CC(=O)C2C(O)=C(O)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(O)C=2O1

Other Databases

METABOLOMICS ID
FL3FGCGS0012
PubChem CID
44258649

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 382.87
Topological Polar Surface Area 232.81
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 1.78
Molar Refractivity 113.80

Admin

Created at
-
Updated at
9th Jan 2022