avenic acid B
PubChem CID: 16070022
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| Compound Synonyms | avenic acid B, N-[(3S)-3-carboxy-3-hydroxypropyl]-L-homoserine, CHEBI:38156, (2S)-4-[[(1S)-1-carboxy-3-hydroxypropyl]amino]-2-hydroxybutanoic acid, N-((3S)-3-Carboxy-3-hydroxypropyl)-L-homoserine, Avenate b, (2S)-4-(((1S)-1-carboxy-3-hydroxypropyl)amino)-2-hydroxybutanoic acid, 76224-58-3, DTXSID201241796, Q27117399 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Hydroxy fatty acids |
| Deep Smiles | OCC[C@@H]C=O)O))NCC[C@@H]C=O)O))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 219.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-4-[[(1S)-1-carboxy-3-hydroxypropyl]amino]-2-hydroxybutanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H15NO6 |
| Inchi Key | YVTYLIZWVFUUMH-WDSKDSINSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | avenic acid b |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CNC, CO |
| Compound Name | avenic acid B |
| Exact Mass | 221.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 221.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 221.21 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/t5-,6-/m0/s1 |
| Smiles | C(CN[C@@H](CCO)C(=O)O)[C@@H](C(=O)O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:ISBN:9788171360536