General
Preferred name
trans-Aconitic acid
Synonyms
ACONITIC ACID ()
TAA ()
P&D ID
PD001974
CAS
585-84-2
4023-65-8
Tags
available
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
4
MedChem Express Bioactive Compound Library
Selleckchem Bioactive Compound Library
TargetMol Bioactive Compound Library
The Spectrum Collection
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
27
Properties
(calculated by RDKit )
Molecular Weight
174.02
Hydrogen Bond Acceptors
3
Hydrogen Bond Donors
3
Rotatable Bonds
4
Ring Count
0
Aromatic Ring Count
0
cLogP
-0.44
TPSA
111.9
Fraction CSP3
0.17
Chiral centers
0.0
Largest ring
0.0
QED
0.5
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Pathway
Metabolism
Membrane Transporter/Ion Channel
Metabolic Enzyme/Protease
Target
Human Endogenous Metabolite
ATP-citrate synthase(rat)
MOA
Endogenous Metabolite
Source data
