Phytochelatin
PubChem CID: 20756463
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| Compound Synonyms | Phytochelatin, 98726-08-0, 2-azaniumyl-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate, a glutathione group |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Tripeptides |
| Deep Smiles | SCCC=O)NCC=O)[O-])))))NC=O)CCCC=O)[O-]))[NH3+] |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-azaniumyl-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16N3O6S- |
| Inchi Key | RWSXRVCMGQZWBV-UHFFFAOYSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | phytochelatin |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)[O-], CNC(C)=O, CS, C[NH3+] |
| Compound Name | Phytochelatin |
| Exact Mass | 306.076 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 306.076 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 306.32 |
| 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/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1 |
| Smiles | C(CC(=O)NC(CS)C(=O)NCC(=O)[O-])C(C(=O)[O-])[NH3+] |
| 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 Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075