2-Amino-3-(3-oxo-1-propen-1-yl)-2-butenedioic acid
PubChem CID: 23
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| Compound Synonyms | 2-Amino-3-(3-oxo-1-propen-1-yl)-2-butenedioic acid, SCHEMBL188166, DTXSID10274255, 1-amino-4-formyl-1,3-butadiene-1,2-dicarboxylic acid |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 13.0 |
| Pathway Kegg Map Id | map00380 |
| Description | 2-amino-3-carboxymuconic acid semialdehyde is an intermediate metabolite of the tryptophan-niacin catabolic pathway. Current interest in the degradation of tryptophan is mostly due to the role of quinolinate and other metabolites in several neuropathological conditions. Quinolinate is a neurotoxin formed nonenzymatically from 2-amino-3-carboxymuconic semialdehyde in mammalian tissues. 2-Amino-3-carboxymuconic semialdehyde is enzymatically converted to 2-aminomuconate via 2-aminomuconic semialdehyde. (PMID: 10510494, 16267312, 14275129) [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 302.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | Q8TDX5, P46952 |
| Iupac Name | 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | -0.5 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C7H7NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KACPVQQHDVBVFC-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 2-amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate, 2-amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioic acid, 2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioate, 2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioic acid, 2-amino-3-carboxymuconate semialdehyde, 2-amino-3-carboxymuconate-6-semialdehyde, ACS, Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate, Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioic acid |
| Substituent Name | Alpha-amino acid, Medium-chain fatty acid, Branched fatty acid, Amino fatty acid, Fatty acyl, Fatty acid, Unsaturated fatty acid, Dicarboxylic acid or derivatives, Vinylogous amide, Enal, Alpha,beta-unsaturated aldehyde, Enamine, Carboxylic acid, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Aldehyde, Aliphatic acyclic compound |
| Compound Name | 2-Amino-3-(3-oxo-1-propen-1-yl)-2-butenedioic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 185.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 185.032 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 185.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -0.42773700000000003 |
| Inchi | InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13) |
| Smiles | C(=CC(=C(C(=O)O)N)C(=O)O)C=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients