(S,S,S)-avenic acid A
PubChem CID: 16070023
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| Compound Synonyms | (S,S,S)-avenic acid A, N-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]-L-homoserine, N-[(3S)-3-Carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]propyl]-L-homoserine, SCHEMBL19473245, CHEBI:38154, DTXSID201136365, Q27117398, (2S)-4-[[(1S)-1-carboxy-3-hydroxypropyl]amino]-2-[[(3S)-3-carboxy-3-hydroxypropyl]amino]butanoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Aminoacids |
| Deep Smiles | OCC[C@@H]C=O)O))NCC[C@@H]C=O)O))NCC[C@@H]C=O)O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-4-[[(1S)-1-carboxy-3-hydroxypropyl]amino]-2-[[(3S)-3-carboxy-3-hydroxypropyl]amino]butanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -6.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22N2O8 |
| Inchi Key | QUKMQOBHQMWLLR-CIUDSAMLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | avenic, avenic acid, avenic acid a |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CNC, CO |
| Compound Name | (S,S,S)-avenic acid A |
| Exact Mass | 322.138 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.138 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 322.31 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/t7-,8-,9-/m0/s1 |
| Smiles | C(CN[C@@H](CCO)C(=O)O)[C@@H](C(=O)O)NCC[C@@H](C(=O)O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Linum Perenne (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17388893 - 3. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:ISBN:9788172362140