Structure Database (LMSD)

Common Name
Stillopsin
Systematic Name
Synonyms
LM ID
LMPK12120140
Formula
C21H22O11
Exact Mass
Calculate m/z
450.116215
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
BQFASKRKRAPUFK-YDMJIYBWSA-N
InChi (Click to copy)
InChI=1S/C21H22O11/c22-8-17-18(28)19(29)20(30)21(32-17)31-16-7-13(25)10(6-15(16)27)11(23)3-1-9-2-4-12(24)14(26)5-9/h1-7,17-22,24-30H,8H2/b3-1+/t17-,18-,19+,20-,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)=CC(C(=O)/C=C/C2C=CC(O)=C(O)C=2)=C(O)C=1

Other Databases

METABOLOMICS ID
FL1C2CGS0001
PubChem CID
42607552

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 388.55
Topological Polar Surface Area 199.44
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 1.30
Molar Refractivity 110.35

Admin

Created at
-
Updated at
5th Oct 2021