Structure Database (LMSD)

Common Name
Hibiscetin 3-glucoside
Systematic Name
Synonyms
LM ID
LMPK12113193
Formula
C21H20O14
Exact Mass
Calculate m/z
496.08531
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)
FYQLKIUMCHVQQI-MJWKVELYSA-N
InChi (Click to copy)
InChI=1S/C21H20O14/c22-4-10-14(29)16(31)17(32)21(33-10)35-20-15(30)11-6(23)3-9(26)13(28)19(11)34-18(20)5-1-7(24)12(27)8(25)2-5/h1-3,10,14,16-17,21-29,31-32H,4H2/t10-,14-,16+,17-,21+/m1/s1
SMILES (Click to copy)
C1(O)=C(O)C2OC(C3C=C(O)C(O)=C(O)C=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCGL0014
PubChem CID
101939794

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 391.66
Topological Polar Surface Area 253.04
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 14
logP 1.49
Molar Refractivity 115.46

Admin

Created at
-
Updated at
19th Oct 2021