(2S)-4-hydroxy-5-oxo-4-(2,3,4-trihydroxyoxolan-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID: 90472498
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC1C1CCCC1 |
| Deep Smiles | OCCOCC5O))O)CO)C[C@H]NC5=O)))C=O)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1NCCC1C1CCCO1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-4-hydroxy-5-oxo-4-(2,3,4-trihydroxyoxolan-2-yl)pyrrolidine-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H13NO8 |
| Scaffold Graph Node Bond Level | O=C1NCCC1C1CCCO1 |
| Inchi Key | FLVJBXHFHKVHJN-NRVMPZMMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | ascorbalamic acid |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)NC, CC(=O)O, CO, COC(C)(C)O |
| Compound Name | (2S)-4-hydroxy-5-oxo-4-(2,3,4-trihydroxyoxolan-2-yl)pyrrolidine-2-carboxylic acid |
| Exact Mass | 263.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 263.064 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 263.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H13NO8/c11-4-2-18-9(17,5(4)12)8(16)1-3(6(13)14)10-7(8)15/h3-5,11-12,16-17H,1-2H2,(H,10,15)(H,13,14)/t3-,4?,5?,8?,9?/m0/s1 |
| Smiles | C1[C@H](NC(=O)C1(C2(C(C(CO2)O)O)O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729