Structure Database (LMSD)

Common Name
Tambulin 3,5-diacetate
Systematic Name
Synonyms
  • 3,5-Diacetyltambulin
LM ID
LMPK12113173
Formula
C22H20O9
Exact Mass
Calculate m/z
428.110735
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)
AMJOOTWKPBPRPW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H20O9/c1-11(23)29-15-10-16(27-4)20(28-5)21-17(15)18(25)22(30-12(2)24)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3
SMILES (Click to copy)
C1C=C(OC)C=CC=1C1=C(OC(C)=O)C(=O)C2C(OC(C)=O)=CC(OC)=C(OC)C=2O1

Other Databases

CHEBI ID
191967
METABOLOMICS ID
FL5FFANS0025
PubChem CID
5316626

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 372.09
Topological Polar Surface Area 110.50
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 4.24
Molar Refractivity 110.30

Admin

Created at
-
Updated at
-