General
Preferred name
trans-Aconitic acid
Synonyms
ACONITIC ACID ()
TAA ()
P&D ID
PD001974
CAS
585-84-2
4023-65-8
Tags
available
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
PRICE 29
DESCRIPTION Trans-Aconitic acid is normally present in normal human urine, and it has been suggested that is present in larger amounts with Reye's syndrome and organic aciduria. trans-Aconitic acid is a substrate of enzyme trans-aconitate 2-methyltransferase (EC 2.1.1.144). Trans-aconitate in the urine is a biomarker for the consumption of soy products.trans-Aconitic acid is an antimicrobial agent that blocks the transformation of Leishmania donovani amastigotes to prostigotes. (TargetMol Bioactive Compound Library)
Compound Sets
4
MedChem Express Bioactive Compound Library
HY-W016813
Selleckchem Bioactive Compound Library
trans-aconitic-acid
TargetMol Bioactive Compound Library
T4861
The Spectrum Collection
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)
Target
ATP-citrate synthase(rat)
Endogenous Metabolite
Human Endogenous Metabolite
Pathway
Membrane Transporter/Ion Channel
Metabolism
Metabolic Enzyme/Protease
Source data