Structure Database (LMSD)

Common Name
Palustrinoside
Systematic Name
Synonyms
LM ID
LMPK12111087
Formula
C22H20O11
Exact Mass
Calculate m/z
460.100565
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
RXOPIWRTYRCEMW-QSUZLTIMSA-N
InChi (Click to copy)
InChI=1S/C22H20O11/c1-30-13-8-12-14(10(23)7-11(31-12)9-5-3-2-4-6-9)19(15(13)24)32-22-18(27)16(25)17(26)20(33-22)21(28)29/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/t16-,17-,18+,20-,22+/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC=CC=3)=CC(=O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=C1O

Other Databases

METABOLOMICS ID
FL3FE9GS0007
PubChem CID
5320391

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 379.95
Topological Polar Surface Area 178.19
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 2.78
Molar Refractivity 113.75

Admin

Created at
-
Updated at
2nd Dec 2021