Structure Database (LMSD)

Common Name
Echioidin
Systematic Name
Synonyms
LM ID
LMPK12110118
Formula
C22H22O10
Exact Mass
Calculate m/z
446.1213
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)
NCWUWWMZUSHZKJ-MIUGBVLSSA-N
InChi (Click to copy)
InChI=1S/C22H22O10/c1-29-10-6-12(24)18-13(25)8-15(30-16(18)7-10)11-4-2-3-5-14(11)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FA8GS0002
PubChem CID
9496891

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 373.80
Topological Polar Surface Area 161.12
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 2.97
Molar Refractivity 113.69

Admin

Created at
-
Updated at
19th Oct 2021