Pantothenate
PubChem CID: 5191579
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| Compound Synonyms | 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate, CHEBI:16454, 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate, N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alaninate, DTXSID901014233, beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, ion(1-), (R)-, DTXCID201436767, Q27101914, betaAlanine, N(2,4dihydroxy3,3dimethyl1oxobutyl), ion(1), (R) |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | GHOKWGTUZJEAQD-UHFFFAOYSA-M |
| Fcsp3 | 0.7777777777777778 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 15.0 |
| Compound Name | Pantothenate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.103 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 218.103 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 233.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 218.23 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -0.9641197999999997 |
| Inchi | InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1 |
| Smiles | CC(C)(CO)C(C(=O)NCCC(=O)[O-])O |
| Xlogp | -0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C9H16NO5- |
- 1. Outgoing r'ship
FOUND_INto/from Chlamydomonas Reinhardtii (Plant) Rel Props:Source_db:cmaup_ingredients