Structure Database (LMSD)
Common Name
Callicarboric acid A
Systematic Name
Methyl (1R,2R)-4-oxo-5-(2-oxo-3E-pentenyl)-2-cyclopentene-1-octanoate
Synonyms
- methyl (9R,13R)-15,16-dihydro-12,15-dioxo-10,17-phytodienoic acid
LM ID
LMFA02030075
Formula
Exact Mass
Calculate m/z
320.19876
Sum Composition
Status
Active
3D model of Callicarboric acid A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
NQBKYDBKVLTDIR-PBAYLPGOSA-N
InChi (Click to copy)
InChI=1S/C19H28O4/c1-3-9-16(20)14-17-15(12-13-18(17)21)10-7-5-4-6-8-11-19(22)23-2/h3,9,12-13,15,17H,4-8,10-11,14H2,1-2H3/b9-3+/t15-,17-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@H]1[C@@H](CC(=O)/C=C/C)C(=O)C=C1)(=O)OC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Callicarpa arborea
(#536986)
Magnoliopsida
(#3398)
Two New Prostaglandin-Like Compounds from Callicarpa arborea Roxb and Their NLRP3 Inflammasome Activation Inhibitory Activity.,
Chem Biodivers, 2023
Chem Biodivers, 2023
Pubmed ID:
37964626
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
1
Aromatic Rings
Rotatable Bonds
12
Van der Waals Molecular Volume
346.86
Topological Polar Surface Area
60.44
Hydrogen Bond Donors
Hydrogen Bond Acceptors
4
logP
3.80
Molar Refractivity
89.90
Admin
Created at
18th Dec 2023
Updated at
18th Dec 2023