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Aconitic Acid

PubChem CID: 643757

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Compound Synonyms cis-Aconitic acid, 585-84-2, ACONITIC ACID, cis-aconitate, Achilleic acid, Citridinic acid, Equisetic acid, Pyrocitric acid, (Z)-prop-1-ene-1,2,3-tricarboxylic acid, Achilleaic acid, Citridic acid, 3-Carboxyglutaconic acid, (1Z)-prop-1-ene-1,2,3-tricarboxylic acid, 499-12-7, cis-Aconic acid, (Z)-Aconitic acid, cis-Oxaloacetic acid, (Z)-1-Propene-1,2,3-tricarboxylic acid, 1-Propene-1,2,3-tricarboxylic acid, Glutaconic acid, 3-carboxy-, Propene-1,2,3-tricarboxylic acid, 2-Pentenedioic acid, 3-carboxy-, NSC 7616, Aconitic acid, cis-, 3-Carboxy-2-pentenedioic acid, FEMA No. 2010, CCRIS 2507, HSDB 635, Aconitic acid, (Z)-, EINECS 207-877-0, MFCD00063184, prop-1-ene-1,2,3-tricarboxylic acid, cis-1-propene-1,2,3-tricarboxylic acid, 1,2,3-Propenetricarboxylic acid, AI3-14615, 1-Propene-1,2,3-tricarboxylic acid, (1Z)-, cis-Propene-1,2,3-tricarboxylic acid, aconitate, OF5471ZHRR, CHEMBL347285, CHEBI:32805, propene-1,2,3-tricarboxylicacid, 93371T1BXP, NSC-7616, NSC-227901, 1-Propene-1,2,3-tricarboxylic acid, cis-, NSC7616, cis-Aconitum acid, UNII-OF5471ZHRR, CHEBI:22211, 1-Propene-1,3-tricarboxylic acid, UNII-93371T1BXP, cis-Aconate, cis-Oxaloacetate, Z-Aconitic acid, cis-aconitic-acid, Cls-Aconitic acid, (Z)-Aconitate, NCGC00182966-01, 1-Propene-1,2,3-tricarboxylic acid, (1Z)-, 1-Propene-1,2,3-tricarboxylic acid, (Z)- (8CI), (1Z)-1-Propene-1,2,3-tricarboxylic acid, (Z)-Aconitic acid, NSC 227901, cis-Aconitic acid, 1-Propene-1,trans-2,3-tricarboxylic acid, EINECS 209-564-4, 1,cis-2,3-Propenetricarboxylic acid, hydrogen cis-aconitate, NSC 227901, 1-Propene-1,2,3-tricarboxylic acid, (E)-, 3Carboxyglutaconic acid, WLN: QV1YVQU1VQ, Glutaconic acid, 3carboxy, 3Carboxy2pentenedioic acid, bmse000705, ACONITIC ACID [MI], ACONITIC ACID [FCC], SCHEMBL16935, 2Pentenedioic acid, 3carboxy, ACONITIC ACID [FHFI], ACONITIC ACID [HSDB], cis-Aconitic acid, >=98%, 1,3-Propenetricarboxylic acid, 1,2,3Propenetricarboxylic acid, Propene1,2,3tricarboxylic acid, 1-cis-2,3-Propenetricarboxylate, 1-propene-1,2,3-tricarboxylate, 1Propene1,2,3tricarboxylic acid, DTXSID30883449, NCI7616, AAA58584, HY-W016814A, FEMA NO. 2010, Z-, 1-cis-2,3-Propenetricarboxylic acid, BBL012090, BDBM50036222, CCG-37620, NSC227901, s4939, STK077565, cis-1-Propene-1,2,3-tricarboxylate, AKOS001426595, (Z)-1-Propene-1,2,3-tricarboxylate, (1Z)-1-Propene-1,2,3-tricarboxylate, NCGC00182966-03, (1Z)-Propene-1,2,3-tricarboxylic acid, 1-Propene-1,3-tricarboxylic acid, cis-, AS-81537, 1-Propene-1,3-tricarboxylic acid, (Z)-, 1-propene-cis(1,2),3-tricarboxylic acid, (1Z)-1-Propene-1,2,3-tricarboxylic acid, DB-336432, 1-Propene-1,2,3-tricarboxylic acid, trans, CS-0063693, NS00069398, 1-Propene-1,2,3-tricarboxylic acid, (Z)-, EN300-18352, C00417, C16034, 1,2,3-PROPENETRICARBOXYLIC ACID,(TRANS), AB01333406-02, (Z)-PROP-1-ENE-1,2,3-TRICARBOXYLICACID, BRD-K71756122-001-02-5, Q27104226, Z57204893, 70398F21-6D08-4F6F-8E72-7AD7EFC52A8B, InChI=1/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
Topological Polar Surface Area 112.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 12.0
Pathway Kegg Map Id map00020
Description Present in apple fruits, maple syrup and passion fruit juice 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. (Z)-Aconitic acid is found in many foods, some of which are swiss chard, other cereal product, pepper (spice), and pepper (c. pubescens).
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
Enzyme Uniprot Id Q99798
Uniprot Id Q99798, P21399, P16638, Q9C0B1, n.a., Q84406, P0DTD1
Iupac Name (Z)-prop-1-ene-1,2,3-tricarboxylic acid
Prediction Hob 1.0
Class Carboxylic acids and derivatives
Xlogp -1.0
Superclass Organic acids and derivatives
Subclass Tricarboxylic acids and derivatives
Molecular Formula C6H6O6
Prediction Swissadme 0.0
Inchi Key GTZCVFVGUGFEME-IWQZZHSRSA-N
Fcsp3 0.1666666666666666
Logs -0.291
Rotatable Bond Count 4.0
State Solid
Logd 2.563
Synonyms (1Z)-1-Propene-1,2,3-tricarboxylate, (1Z)-1-Propene-1,2,3-tricarboxylic acid, (Z)-1-Propene-1,2,3-tricarboxylate, (Z)-1-Propene-1,2,3-tricarboxylic acid, (Z)-Aconitate, (Z)-Aconitic acid, 1-cis-2,3-Propenetricarboxylate, 1-cis-2,3-Propenetricarboxylic acid, 1-Propene-1,2,3-tricarboxylate, 1-Propene-1,2,3-tricarboxylic acid, cis-1-Propene-1,2,3-tricarboxylate, cis-1-Propene-1,2,3-tricarboxylic acid, cis-Aconate, cis-Aconic acid, cis-Aconitate, cis-Aconitic acid, cis-Oxaloacetate, cis-Oxaloacetic acid, 1-Propene-1,2,3-tricarboxylic acid, 9CI, 1,2,3-Propenetricarboxylic acid, 3-Carboxy-2-pentenedioic acid, 3-Carboxyglutaconic acid, Achilleaic acid, Achilleic acid, Citridic acid, Citridinic acid, Equisetic acid, FEMA 2010, Propene-1,2,3-tricarboxylic acid, Pyrocitric acid, Acid, citridic, Acid, citridinic, Aconitic acid, Acontic acid, Adonic acid, Acid, acontic, Acid, equisetic, Acid, achilleic, Aconitate, Acid, aconitic, Acid, adonic, Acid, carboxyglutaconic, Acid, pyrocitric, Carboxyglutaconic acid
Substituent Name Tricarboxylic acid or derivatives, Carboxylic acid, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound
Compound Name 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_IN to/from Achillea Alpina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aconitum Napellus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Beta Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Equisetum Palustre (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Hedyotis Acutangula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Meconopsis Punicea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Papaver Bracteatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Saccharum Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Saccharum Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
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