(R)-Pantothenate
PubChem CID: 167945
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | pantothenate, (R)-pantothenate, 20938-62-9, PANTOTHENIC ACID(d) Na salt, CHEBI:29032, 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate, (+)-Pantothenate, (R)-pantothenic acid, 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate, (R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, ion(1-), NCGC00183031-01, 3-((2R)-2,4-dihydroxy-3,3-dimethylbutanamido)propanoate, DTXSID901014233, 3bex, 137-08-6, beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, ion(1-), (R)-, GHOKWGTUZJEAQD-ZETCQYMHSA-M, AB00375056_03 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 233.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C9H16NO5- |
| Prediction Swissadme | 1.0 |
| Inchi Key | GHOKWGTUZJEAQD-ZETCQYMHSA-M |
| Fcsp3 | 0.7777777777777778 |
| Logs | -0.594 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.093 |
| Compound Name | (R)-Pantothenate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.103 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 218.103 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 218.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2569198 |
| 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/t7-/m0/s1 |
| Smiles | CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients