L-Pantothenic acid
PubChem CID: 5748353
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| Compound Synonyms | L-PANTOTHENIC ACID, S-Pantothenic acid, (-)-Pantothenic acid, S-Pantothenic acid [WHO-DD], D9B629W4Q4, 37138-77-5, UNII-D9B629W4Q4, beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (S)-, beta-Alanine, N-((2S)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, beta-Alanine, N-[(2S)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, Prestwick0_000472, Prestwick1_000472, Prestwick2_000472, SCHEMBL21547, SPBio_002543, CHEMBL1741144, Rotenone, (R)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propanoic acid, DB-007449, (S)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propanoic acid |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C9H17NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHOKWGTUZJEAQD-SSDOTTSWSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -0.594 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.093 |
| Compound Name | L-Pantothenic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 219.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 219.111 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 219.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3559693999999999 |
| 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)/t7-/m1/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