trans-Aconitic acid - ≥98% , CAS No.4023-65-8

CAS: 4023-65-8 Cat. No.: T130072 Molecular Weight: 174.11 Beilstein Registry Number: 1725830 EC Number: 223-688-6

GRADE & PURITY ≥98%

Synonyms

s3090 | trans Aconitic acid | SR-05000002405-1 | transaconitic acid | trans-Aconitic acid | A824996 | trans-1-Propene-1,2,3-tricarboxylic acid | trans-Aconitic acid, 98% | (E)-Aconitic acid | 1-Propene-1,3-tricarboxylic acid, (E)- | trans-Aconitate | (1E)

Storage

Room temperature

Shipped In

Normal

Overview

Trans-Aconitic acid is inhibitor of the tricarboxylic acid cycle。 Trans-Aconitic acid was used in synthesis of aconitate esters. It may be used for cross-linking polyvinyl alcohol film for preparing composite nanofiltration membranes.

Specifications

Synonyms

s3090 | trans Aconitic acid | SR-05000002405-1 | transaconitic acid | trans-Aconitic acid | A824996 | trans-1-Propene-1, 2, 3-tricarboxylic acid | trans-Aconitic acid, 98% | (E)-Aconitic acid | 1-Propene-1, 3-tricarboxylic acid, (E)- | trans-Aconitate | (1E)

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Antimicrobial agent that blocks the transformation of Leishmania donovani amastigotes to prostigotes.

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189824
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189824
• Canonical Smiles: C(C(=CC(=O)O)C(=O)O)C(=O)O
• IUPAC Name: (E)-prop-1-ene-1,2,3-tricarboxylic acid
• InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-N
• INCHI: 1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
• Isomeric SMILES: C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
• WGK Germany: 3
• Molecular Weight: 174.11
• Beilstein: 1725830
• Reaxy-Rn: 1725828
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1725828&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• External Descriptors: aconitic acid

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ACLY Tclin ATP-citrate synthase (168 Activities)

Discover Target: ACLY

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water at 20°C 400g/L. Slightly soluble in ether.
• Melt Point(°C): 190°C
• Molecular Weight: 174.110 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 174.016 Da
• Monoisotopic Mass: 174.016 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 251.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Qiang Chen, Lili Zheng, Xiaoqin Deng, Menghan Zhang, Wendi Han, Zhengjun Huang, Chenfang Miao, Shaohuang Weng.  (2023)  A fluorescence biosensor for tyrosinase activity analysis based on silicon-doped carbon quantum dots.  CHEMICAL & PHARMACEUTICAL BULLETIN,      [PMID:37704432] [10.1248/cpb.c23-00410]

2. Kui Kang, Mengyi Zhang, Lei Yue, Weiwen Chen, Yangshuo Dai, Kai Lin, Kai Liu, Jun Lv, Zhanwen Guan, Shi Xiao, Wenqing Zhang.  (2023)  Oxalic Acid Inhibits Feeding Behavior of the Brown Planthopper via Binding to Gustatory Receptor Gr23a.  Cells,  12  (5): (771).  [PMID:36899907] [10.3390/cells12050771]

3. Zhang Haijuan, Qiao Xin, Cai Tianpei, Chen Jia, Li Zhan, Qiu Hongdeng.  (2017)  Preparation and characterization of carbon dot-decorated silica stationary phase in deep eutectic solvents for hydrophilic interaction chromatography.  ANALYTICAL AND BIOANALYTICAL CHEMISTRY,  409  (9): (2401-2410).  [PMID:28084509] [10.1007/s00216-017-0187-z]

4. Yuanting Chen, Linlin Xu, Sheng Zhao, Chenfang Miao, Yuyuan Chen, Zhenzhen Wang, Feng Feng, Mingrui Lin, Shaohuang Weng.  (2024)  One-pot hydrothermal synthesis of silicon, nitrogen co-doped carbon dots for enhancing enzyme activity of acid phosphatase (ACP) to dopamine and for cell imaging.  TALANTA,      [PMID:38917549] [10.1016/j.talanta.2024.126451]

5. Qiuyan Lian, Zhengjun Huang, Yuebin Liu, Xiaoyan Lin, Lili Zheng, Shuai Zhan, Yao Wang, Shaohuang Weng.  (2025)  Effectively Determining Dopamine Based on Dopamine Self-polymerization through Fluorescent Method Using Silicon Quantum Dots as Probe.  CHEMICAL & PHARMACEUTICAL BULLETIN,  73  (8): (724-731).  [PMID:40850761] [10.1248/cpb.c25-00099]

6. Nei Wu, Yuling Yang, Jianming Xu, Haizhen Wang.  (2025)  Divergent genomic characteristics and convergent metabolic phenotypes associated with Cd tolerance and soil Cd immobilization in multifunctional bacteria.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:41485336] [10.1016/j.jhazmat.2025.141004]

7. Shibei Shao, Li Nan, Rui Liu, Yingjie Zhang, Yantong Pan, Kai Wen, Xuezhi Yu, Jianzhong Shen, Zhanhui Wang.  (2026)  High Affinity Antibodies for the Development of a Specific Immunoassay for the Determination of Bongkrekic Acid in Food.  ANALYTICAL LETTERS,      [PMID:] [10.1080/00032719.2026.2615056]