trans-Aconitic acid
PubChem CID: 444212
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| Compound Synonyms | trans-Aconitic acid, 4023-65-8, (E)-prop-1-ene-1,2,3-tricarboxylic acid, trans-Aconitate, (E)-1-Propene-1,2,3-tricarboxylic acid, ACONITIC ACID, (E)-Aconitic acid, Aconitic acid, (E)-, ACONITIC ACID, TRANS, (1E)-prop-1-ene-1,2,3-tricarboxylic acid, Aconitic acid, trans-, 1-Propene-1,2,3-tricarboxylic acid, (1E)-, MFCD00002721, aconitate, trans-Propene-1,2,3-tricarboxylic acid, CHEMBL153658, (1E)-1-propene-1,2,3-tricarboxylic acid, DTXSID1048706, CHEBI:32806, 7DB37960CW, NSC43980, NSC-43980, Propene-1,2,3-tricarboxylic acid, 499-12-7, DTXCID8028632, 1-Propene-1,2,3-tricarboxylic acid, TRA, trans Aconitic acid, CAS-4023-65-8, 1-Propene-1,trans-2,3-tricarboxylic acid, 1-Propene-1,2,3-tricarboxylic acid, (E)-, NSC7616, 1-Propene-1,3-tricarboxylic acid, UNII-7DB37960CW, transaconitic acid, NCGC00182966-01, EINECS 223-688-6, NSC 43980, Spectrum5_000568, trans-Aconitic acid, 98%, BSPBio_003135, SPECTRUM310001, SCHEMBL219037, trans-Aconitic acid (Standard), HY-W016813R, STR02775, FEMA NO. 2010, E-, Tox21_113103, BDBM50036212, CCG-38436, NCGC00013082, s3090, trans-Aconitic acid, >=98%, FCC, AKOS000490916, Tox21_113103_1, (1E)1-Propene-1,2,3-tricarboxylate, CS-W017529, FA52485, HY-W016813, SDCCGMLS-0066594.P001, NCGC00013082-02, NCGC00013082-03, NCGC00013082-04, NCGC00095868-01, NCGC00095868-02, (1E)-Prop-1-ene-1,2,3-tricarboxylic, AC-10006, (1E)1-Propene-1,2,3-tricarboxylic acid, (E)-prop-1-ene-1,2,3-tricarboxylicacid, 1-Propene-1,3-tricarboxylic acid, (E)-, 1-Propene-1-trans-2,3-tricarboxylic acid, 1-trans-Propene-1,2,3-tricarboxylic acid, trans-1-Propene-1,2,3-tricarboxylic acid, A0127, NS00001021, C02341, D78372, EN300-7397726, SR-05000002405, SR-05000002405-1, Q27104227, trans-Aconitic acid 1-Propene-1,2,3-tricarboxylic acid, trans-aconitic acid, 1-propene-1,2,3-tricarboxylic acid, 3E5FE8F1-643F-407E-841A-8FF4E837F331, 1,2,3-Propenetricarboxylic acid, trans-Propene-1,2,3-tricarboxylic acid |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 12.0 |
| Description | Isolated from Asarum europaeum, from cane-sugar molasses, roasted chicory root, roasted malt barley, passion fruit, sorghum root and sugar beet. Flavouring agent used in fruit flavours and alcoholic beverages. Aconitic acid is an organic acid. The two isomers are cis-aconitic acid and trans-aconitic acid. The conjugate base of cis-aconitic acid, cis-aconitate is an intermediate in the isomerisation of citrate to isocitrate in the citric acid cycle. It is acted upon by aconitase. Trans-aconitate in the urine is a biomarker for the consumption of soy products. (E)-Aconitic acid is found in many foods, some of which are cereals and cereal products, rice, garden tomato (variety), and root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 251.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16638, B2RXH2, P16473, O97447, Q9Y6L6, Q9NPD5 |
| Iupac Name | (E)-prop-1-ene-1,2,3-tricarboxylic acid |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Target Id | NPT48, NPT210 |
| Xlogp | -1.0 |
| Superclass | Organic acids and derivatives |
| Subclass | Tricarboxylic acids and derivatives |
| Molecular Formula | C6H6O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTZCVFVGUGFEME-HNQUOIGGSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -0.291 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 2.563 |
| Synonyms | (1e)-1-Propene-1,2,3-tricarboxylate, (1E)-1-Propene-1,2,3-tricarboxylic acid, (1e)-Prop-1-ene-1,2,3-tricarboxylic, (1E)-Prop-1-ene-1,2,3-tricarboxylic acid, (1e)1-Propene-1,2,3-tricarboxylate, (1e)1-Propene-1,2,3-tricarboxylic acid, (e)-1-Propene-1,2,3-tricarboxylate, (E)-1-Propene-1,2,3-tricarboxylic acid, (E)-Aconitic acid, 1-Propene-1-trans-2,3-tricarboxylic acid, 1-Propene-1,2,3-tricarboxylic acid, (1E)-, 1-Propene-1,2,3-tricarboxylic acid, (E)- (8CI)(9CI), 1-trans-Propene-1,2,3-tricarboxylic acid, Acid, Aconitic acid, trans, TRA, trans-1-Propene-1,2,3-tricarboxylic acid, trans-Aconitate, trans-Aconitic acid, trans-Propene-1,2,3-tricarboxylic acid, (e)-1-Propene-1,2,3-tricarboxylic acid, (1E)-1-Propene-1,2,3-tricarboxylate, (1E)-Prop-1-ene-1,2,3-tricarboxylic, (1E)1-Propene-1,2,3-tricarboxylate, (1E)1-Propene-1,2,3-tricarboxylic acid, (e)-Aconitic acid, Acid, aconitic, Acid, adonic, Acid, carboxyglutaconic, Acid, citridic, Adonic acid, Achilleic acid, Acid, acontic, Acid, pyrocitric, Carboxyglutaconic acid, Equisetic acid, Pyrocitric acid, Acid, achilleic, Acid, equisetic, Aconitate, Citridic acid, Citridinic acid, Acid, citridinic, Aconitic acid, Acontic acid |
| Substituent Name | Tricarboxylic acid or derivatives, Carboxylic acid, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Compound Name | trans-Aconitic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 174.016 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.016 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 174.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -0.0443695999999999 |
| Inchi | 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+ |
| Smiles | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Tricarboxylic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Alpina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Meconopsis Punicea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Papaver Bracteatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Saccharum Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all