Phenylpyruvic acid
PubChem CID: 997
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| Compound Synonyms | phenylpyruvic acid, 156-06-9, 2-Oxo-3-phenylpropanoic acid, 3-Phenylpyruvic acid, phenylpyruvate, Pyruvic acid, phenyl-, beta-Phenylpyruvic acid, Benzenepropanoic acid, alpha-oxo-, Phenyl pyruvic acid, Phenylpyroracemic acid, keto-phenylpyruvic acid, 3-Phenyl-2-oxopropanoic acid, 2-OXO-3-PHENYLPROPIONIC ACID, Benzenepropanoic acid, .alpha.-oxo-, CHEBI:30851, 3-phenyl-2-oxopropanoate, .beta.-Phenylpyruvic acid, alpha-ketohydrocinnamic acid, 2-Oxo-3-phenylpropanic acid, DTXSID1042281, Phenylbrenztraubensaeure, X7CO62M413, EINECS 205-847-1, MFCD00002589, alpha-oxo-benzenepropanoic acid, 2-oxo-3-phenyl-propionic acid, ALPHA-KETO-PHENYLALANINE, DTXCID9022281, FEMA NO. 3892, PHENYLPYRUVIC ACID [WHO-DD], 3-PHENYL-2-OXO PROPIONIC ACID, .ALPHA.-OXOBENZENEPROPANOIC ACID, 2-OXO-3-PHENYLPROPIONIC ACID [FHFI], a-Oxobenzenepropanoic Acid, b-phenylpyruvic acid, PPY, 2-oxo-3-phenyl-propanoic acid, alpha-ketophenylalanine, alpha-Keto-DL-phenylalanine, UNII-X7CO62M413, b-Phenylpyruvate, Phenylpyroracemate, 4kif, beta-Phenylpyruvate, phenyl-pyruvic acid, 3Phenylpyruvic acid, a-oxo-Benzenepropanoic acid, 2-oxo-3-phenylpropanoic acid, Phenylpyroracemic acid, ss-Phenylpyruvic acid, a-hydroxycinnamic acid, 3-Phenyl-pyruvic acid, alpha-Ketohydrocinnamate, starbld0007879, 2Oxo3phenylpropanoic acid, 2Oxo3phenylpropionic acid, 3Phenyl2oxopropanoic acid, Phenylpyruvic acid, 98%, SCHEMBL43235, Phenylpyruvic acid (Standard), Benzenepropanoic acid, alphaoxo, a-Oxobenzenepropanoic acid, 9CI, CHEMBL1162488, FEMA 3892, HY-W012530R, Tox21_301362, ALPHA-OXOBENZENEPROPANOIC ACID, BDBM50167651, s6131, AKOS000161798, CS-W013246, DB03884, FP11833, HY-W012530, Phenylpyruvic acid, analytical standard, NCGC00255726-01, CAS-156-06-9, SY040637, 2-Hydroxy-3-phenyl-2-propenoic acid, 9CI, AC-116009, DB-043302, DB-315591, Phenylpyruvic acid, purum, >=98.0% (T), NS00003384, P0154, EN300-49247, C00166, D91915, 1R-0191, A883597, Q425030, SR-01000580517, SR-01000580517-1, 7D5F143E-52E8-4FBB-87F1-0D4F96B4CA60, Z285151774, 205-847-1 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Pathway Kegg Map Id | map00360 |
| Description | Flavouring ingredient |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 180.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | P14174, P17735, P17174, P00505, Q16773 |
| Uniprot Id | P14174, P17735, P17174, P00505, Q16773, P22309, P32754, Q96RQ9, Q8VC69, Q80UJ1, P56545, P68400, Q16236 |
| Iupac Name | 2-oxo-3-phenylpropanoic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Target Id | NPT4109 |
| Xlogp | 1.3 |
| Superclass | Benzenoids |
| Subclass | Phenylpyruvic acid derivatives |
| Molecular Formula | C9H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTNMPGBKDVTSJY-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -1.304 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 0.872 |
| Synonyms | 2-Hydroxy-3-phenyl-2-propenoic acid, 9CI, 2-oxo-3-Phenylpropanoate, 3-Phenyl-2-oxopropanoate, 3-Phenyl-2-oxopropanoic acid, 3-PHENYLPYRUVate, 3-PHENYLPYRUVIC ACID, a-Hydroxycinnamic acid, a-Ketohydrocinnamate, a-Ketohydrocinnamic acid, a-oxo-Benzenepropanoate, a-oxo-Benzenepropanoic acid, a-Oxobenzenepropanoic acid, 9CI, alpha-Ketohydrocinnamate, alpha-Ketohydrocinnamic acid, alpha-oxo-Benzenepropanoate, alpha-oxo-Benzenepropanoic acid, b-Phenylpyruvate, b-Phenylpyruvic acid, beta-Phenylpyruvate, beta-Phenylpyruvic acid, FEMA 3892, keto-Phenylpyruvate, keto-Phenylpyruvic acid, Phenylbrenztraubensaeure, Phenylpyroracemate, Phenylpyroracemic acid, Phenylpyruvic acid, α-ketohydrocinnamate, α-ketohydrocinnamic acid, α-oxo-benzenepropanoate, α-oxo-benzenepropanoic acid, β-phenylpyruvate, β-phenylpyruvic acid, 3-Phenylpyruvic acid, alpha-Oxo-benzenepropanoic acid, Keto-phenylpyruvate, Phenylpyruvate, α-Ketohydrocinnamate, α-Ketohydrocinnamic acid, a-Oxo-benzenepropanoate, a-Oxo-benzenepropanoic acid, alpha-Oxo-benzenepropanoate, α-Oxo-benzenepropanoate, α-Oxo-benzenepropanoic acid, β-Phenylpyruvate, β-Phenylpyruvic acid, 2-Oxo-3-phenylpropanoate, 2-Oxo-3-phenylpropanoic acid, 2-Oxo-3-phenylpropionic acid, 3-Phenyl-2-oxopropionic acid, alpha-Oxobenzenepropanoic acid, alpha-Oxobenzenepropionic acid, α-Oxobenzenepropanoic acid, α-Oxobenzenepropionic acid |
| Substituent Name | Phenylpyruvate, 3-phenylpropanoic-acid, Keto acid, Alpha-keto acid, Alpha-hydroxy ketone, Ketone, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Compound Name | Phenylpyruvic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 164.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -1.829892 |
| Inchi | InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) |
| Smiles | C1=CC=C(C=C1)CC(=O)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Phenylpyruvic acid derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients