Structure Database (LMSD)

Common Name
Isoscutellarein 7-xyloside
Systematic Name
Synonyms
LM ID
LMPK12111340
Formula
C20H18O10
Exact Mass
Calculate m/z
418.09
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)
LRTHDKCJFOCZMF-MINVPOHDSA-N
InChi (Click to copy)
InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)13-5-10(22)15-11(23)6-14(17(26)19(15)29-13)30-20-18(27)16(25)12(24)7-28-20/h1-6,12,16,18,20-21,23-27H,7H2/t12-,16+,18-,20+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)=C(O)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FFAGS0001
PubChem CID
21589941

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 339.20
Topological Polar Surface Area 172.12
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 2.72
Molar Refractivity 103.95

Admin

Created at
-
Updated at
12th Apr 2022