Stizolobinic acid
PubChem CID: 167652
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| Compound Synonyms | Stizolobinic acid, 17388-96-4, UNII-0AM79OKI57, Stizolobinate, 0AM79OKI57, 5-[(2S)-2-amino-2-carboxyethyl]-6-oxopyran-2-carboxylic acid, alpha-Amino-6-carboxy-2-oxo-2H-pyran-3-propionic acid, DTXSID10169677, 2H-Pyran-3-propanoic acid, alpha-amino-6-carboxy-2-oxo-, (S)-, 5-[(2S)-2-amino-2-carboxy-ethyl]-6-oxo-pyran-2-carboxylic acid, 2H-PYRAN-3-PROPANOIC ACID, .ALPHA.-AMINO-6-CARBOXY-2-OXO-, (S)-, 2H-PYRAN-3-PROPIONIC ACID, .ALPHA.-AMINO-6-CARBOXY-2-OXO-, (S)-, 2H-PYRAN-3-PROPIONIC ACID, .ALPHA.-AMINO-6-CARBOXY-2-OXO-, L-, 2H-PYRAN-3-PROPANOIC ACID, .ALPHA.-AMINO-6-CARBOXY-2-OXO-, (.ALPHA.S)-, AC1L50CB, 5-((2S)-2-amino-2-carboxyethyl)-6-oxopyran-2-carboxylic acid, 3-((2S)-2-Amino-2-carboxyethyl)-2-oxo-2H-pyran-6-carboxylate, 3-[(2S)-2-Amino-2-carboxyethyl]-2-oxo-2H-pyran-6-carboxylate, 5-((2S)-2-amino-2-carboxy-ethyl)-6-oxo-pyran-2-carboxylic acid, DTXCID0092168, CHEBI:181950, C06048, Q27236548, (alphaS)-alpha-Amino-6-carboxy-2-oxo-2H-pyran-3-propanoic acid, 2H-PYRAN-3-PROPIONIC ACID, ALPHA-AMINO-6-CARBOXY-2-OXO-, (S)-, 2H-PYRAN-3-PROPIONIC ACID, ALPHA-AMINO-6-CARBOXY-2-OXO-, L-, 2H-PYRAN-3-PROPANOIC ACID, ALPHA-AMINO-6-CARBOXY-2-OXO-, (ALPHAS)- |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[(2S)-2-amino-2-carboxyethyl]-6-oxopyran-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -2.8 |
| Molecular Formula | C9H9NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHFJNBYZGVNAOV-YFKPBYRVSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.61 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.041 |
| Compound Name | Stizolobinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 227.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 227.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 227.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.4613336000000006 |
| Inchi | InChI=1S/C9H9NO6/c10-5(7(11)12)3-4-1-2-6(8(13)14)16-9(4)15/h1-2,5H,3,10H2,(H,11,12)(H,13,14)/t5-/m0/s1 |
| Smiles | C1=C(C(=O)OC(=C1)C(=O)O)C[C@@H](C(=O)O)N |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helicteres Isora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xanthium Chasei (Plant) Rel Props:Source_db:cmaup_ingredients