Urocanic Acid
PubChem CID: 736715
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| Compound Synonyms | urocanic acid, 4-imidazoleacrylic acid, 104-98-3, trans-Urocanic acid, 3465-72-3, Urocaninic acid, urocanate, imidazoleacrylic acid, 5-Imidazoleacrylic acid, Imidazole-4-acrylic acid, (2E)-3-(1H-IMIDAZOL-4-YL)ACRYLIC ACID, (E)-3-(1H-imidazol-5-yl)acrylic acid, (E)-3-(4-Imidazolyl)acrylic acid, 3-Imidazol-4-ylacrylic acid, 3-(1H-Imidazol-4-yl)-2-propenoic acid, (2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid, (E)-3-(1H-Imidazol-4-yl)-2-propenoic acid, 2-Propenoic acid, 3-(1H-imidazol-4-yl)-, 3-(1H-imidazol-4-yl)acrylic acid, G8D26XJJ3B, NSC 66357, (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid, 3-(4-Imidazolyl)acrylic acid, DTXSID5041148, CHEBI:30817, 4-IMIDAZOLE ACRYLIC ACID DIHYDRATE, (E)-Urocanic acid, NSC-66357, 2-Propenoic acid, 3-(1H-imidazol-4-yl)-, (E)-, 2-Propenoic acid, 3-(1H-imidazol-4-yl)-, (2E)-, UROCANIC ACID, TRANS-, MLS000069482, DTXCID3021148, CHEBI:27248, CCRIS 3414, 3-(1H-imidazol-4-yl)prop-2-enoic acid, IMIDAZOLE-4-ACRYLIC ACID, (E)-, SMR000059098, EINECS 203-258-4, 2-Propenoic acid, 3-(1H-imidazol-5-yl)-, BRN 0081405, (E)-3-(IMIDAZOL-4-YL)-2-PROPENOIC ACID, Acid, Urocanic, (E)-3-(imidazol-4-yl)propenoate, Glyoxalinylacrylic Acid, (Z)-Urocanic acid, cis-UCA, Acid, Glyoxalinylacrylic, 4-25-00-00786 (Beilstein Handbook Reference), MFCD00005203, UNII-G8D26XJJ3B, DTXSID50859181, 3-(1H-Imidazol-5-yl)-2-propenoic acid, 4-Imidazoleacrylic acid, 5-Imidazoleacrylic acid, Urocaninic acid, 5-Imidazoleacrylate, Imidazole-4-acrylate, (E)-3-(1H-Imidazol-5-yl)-2-propenoic acid, Opera_ID_26, (2E)-3-(1H-Imidazole-4-yl)propenoic acid, UROCANIC ACID, CIS, 3-(4-Imidazolyl)acrylate, bmse000279, Lopac0_001255, SCHEMBL15417, trans-4-imidazoleacrylic acid, UROCANIC ACID [INCI], MLS001148240, 4-Imidazoleacrylic acid, 99%, 3-(1H-Imidazol-4-yl)acrylate, CHEMBL1236602, DTXCID10809662, E-3-(4-imidazolyl)propenoic acid, HMS2234N08, HMS3263L12, ALBB-025618, NSC66357, Tox21_202978, Tox21_501255, BBL027507, MFCD01593677, NSC407934, s9449, STK735136, (E)-3-(imidazol-4-yl)acrylic acid, 3-(3H-Imidazol-4-yl)-acrylic acid, 3-(1H-Imidazol-4-yl)-2-propenoate, AKOS001745677, AKOS005265082, AKOS022488522, (e)-3-(Imidazol-4-yl)propenoic acid, CCG-205329, DB01971, FU29984, HS-0075, LP01255, SDCCGSBI-0051222.P002, (E)-3-(1H-imidazol-5-yl)acrylicacid, NCGC00094495-01, NCGC00094495-02, NCGC00094495-03, NCGC00094495-05, NCGC00260524-01, NCGC00261940-01, 3-(1H-imidazol-5-yl)prop-2-enoic acid, CAS-104-98-3, DB-222681, HY-113008, CS-0059340, EU-0101255, I0002, NS00014985, 1H-ImidaZole-4-acrylic acid (Urocanic acid), 2-Propenoic acid, 3-(1H-imidazole-4-yl)-, (E)-3-(1H-imidazol-4-yl)prop-2-enoic acid, A11380, C00785, E72446, EN300-343465, Q30536, U 7500, (2E)-3-(1H-imidazol-5-yl)prop-2-enoic acid, Imidazole-4-propene-2-enoic acid [Urocanic acid], SR-01000076189, SR-01000076189-1, 2-Propenoic acid, 3-(1H-imidazol-4-yl)-, dihydrate, BRD-K52670952-003-01-4, Q60998685, 23A7DA77-EC02-46B9-AA22-514C2B2A62E9 |
|---|---|
| Topological Polar Surface Area | 66.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 10.0 |
| Description | Trans-urocanic acid, also known as 4-imidazoleacrylic acid or urocanate, belongs to imidazolyl carboxylic acids and derivatives class of compounds. Those are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. Trans-urocanic acid is soluble (in water) and a weakly acidic compound (based on its pKa). Trans-urocanic acid can be found in mung bean, which makes trans-urocanic acid a potential biomarker for the consumption of this food product. Trans-urocanic acid can be found primarily in most biofluids, including sweat, feces, blood, and urine, as well as in human liver and skin tissues. Trans-urocanic acid exists in all living organisms, ranging from bacteria to humans. In humans, trans-urocanic acid is involved in the histidine metabolism. Trans-urocanic acid is also involved in a couple of metabolic disorders, which include ammonia recycling and histidinemia. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P42357, Q96N76, B2RXH2, P54132, Q6W5P4, Q96KQ7, P83916, P31648, P31649, P31650, O95149, P15289, n.a., P0DTD1 |
| Iupac Name | (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Class | Azoles |
| Target Id | NPT48, NPT58, NPT1416 |
| Xlogp | 0.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Imidazoles |
| Molecular Formula | C6H6N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOIYMIARKYCTBW-OWOJBTEDSA-N |
| Fcsp3 | 0.0 |
| Logs | -0.238 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | -0.592 |
| Synonyms | (2E)-3-(1H-Imidazol-4-yl)acrylic acid, (e)-3-(1H-Imidazol-4-yl)-2-propenoic acid, (2E)-3-(1H-Imidazol-4-yl)acrylate, (e)-3-(1H-Imidazol-4-yl)-2-propenoate, Urocanate, 3-(1H-Imidazol-4-yl)-2-propenoate, 3-(1H-Imidazol-4-yl)-2-propenoic acid, 3-(1H-Imidazol-4-yl)acrylate, 3-(1H-Imidazol-4-yl)acrylic acid, 3-(4-Imidazolyl)acrylate, 3-(4-Imidazolyl)acrylic acid, 5-Imidazoleacrylate, 5-Imidazoleacrylic acid, Imidazole-4-acrylate, Imidazole-4-acrylic acid, Imidazoleacrylic acid, Acid, glyoxalinylacrylic, Acid, urocanic, Glyoxalinylacrylic acid, (2E)-3-(1H-Imidazol-5-yl)-2-propenoic acid, (e)-3-(4-Imidazolyl)acrylic acid, (e)-3-(Imidazol-4-yl)-2-propenoic acid, (e)-Urocanic acid, trans-Urocanic acid |
| Compound Name | Urocanic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 138.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.043 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 138.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Esol | -0.9658811999999999 |
| Inchi | InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+ |
| Smiles | C1=C(NC=N1)/C=C/C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Imidazolyl carboxylic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Oxyphysus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Centaurea Glastifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cuscuta Reflexa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Armena (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Galanthus Nivalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Grindelia Havardii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hydrodictyon Reticulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Nephelium Maingayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Plantago Depressa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Polyscias Scutellaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Prunus Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Pyrus Pyraster (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Senecio Candollei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Source_db:fooddb_chem_all