Sodium pangamate
PubChem CID: 45934202
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| Compound Synonyms | Sodium pangamate, Pangamic acid, sodium salt, Vitamin B15, sodium salt, Vitamin B15 sodium, PANGAMIC ACID SODIUM, PANGAMIC ACID SODIUM SALT, 6888-14-8, 7M7487Z3L6, UNII-7M7487Z3L6, D-Gluconic acid, 6-ester with N,N-dimethylglycine, monosodium salt, D-Gluconic acid, 6-ester with N,N-dimethylglycine, sodium salt, SODIUM PANGAMATE [WHO-DD], CCG-214648, Q27268561 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Aminosugars |
| Deep Smiles | O[C@@H][C@H][C@@H][C@H]C=O)[O-]))O))O))O))COC=O)CNC)C.[Na+] |
| 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 | 314.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | sodium, (2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18NNaO8 |
| Inchi Key | MKVDFFROCUECAJ-CKDSBIORSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | pangamic acid |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)[O-], CN(C)C, CO, COC(C)=O, [Na+] |
| Compound Name | Sodium pangamate |
| Exact Mass | 303.093 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.093 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 303.24 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H19NO8.Na/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18, /h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18), /q, +1/p-1/t5-,7-,8+,9-, /m1./s1 |
| Smiles | CN(C)CC(=O)OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.[Na+] |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Aminosugars and aminoglycosides |
- 1. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Reference:ISBN:9788172363178 - 2. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172362140