Structure Database (LMSD)

Common Name
Isoscutellarein 7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111349
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

Biological Context

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
LKPJBEBGOBIWTE-GHNMMOQISA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-13-6-11(25)15-10(24)5-12(30-20(15)17(13)27)8-1-3-9(23)4-2-8/h1-6,14,16,18-19,21-23,25-29H,7H2/t14-,16-,18+,19-,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)=C(O)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FFAGS0010
PubChem CID
101260296
NP-MRD ID(NMR)
NP0052615

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 365.29
Topological Polar Surface Area 192.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.37
Molar Refractivity 110.47

Admin

Created at
-
Updated at
2nd Jan 2022