Basic information
- CAS
20938-62-9- Standard SMILES
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-]- InChIKey
GHOKWGTUZJEAQD-ZETCQYMHSA-M- Molecular formula
- C9H16NO5-
- Average molar mass
- 218.23 g/mol
- Monoisotopic mass
- 218.10339619
Overview
(R)-pantothenate is a pantothenate that is the conjugate base of (R)-pantothenic acid, obtained by deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a pantothenate and a vitamin B5. It is a conjugate base of a (R)-pantothenic acid.
Names & identifiers
- Preferred name
- (R)-Pantothenate
- IUPAC
- 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
- English name
- PANTOTHENATE
- Molecular formula
- C9H16NO5-
- Molecular weight
- 218.23
Names & synonyms
(R)-pantothenateCHEBI:290323-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, ion(1-)3-((2R)-2,4-dihydroxy-3,3-dimethylbutanamido)propanoateRefChem:407438PANTOTHENIC ACID(d) Na salt3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate(+)-Pantothenate(R)-pantothenic acidNCGC00183031-013-{[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino}propanoate
Show more names
β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, ion(1-)beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, ion(1-), (R)-
3bexGHOKWGTUZJEAQD-ZETCQYMHSA-MAB00375056_03
Database identifiers
- CAS
20938-62-9- PubChem CID
- 167945
- DTXSID
DTXSID901014233- ChEBI
CHEBI:29032- Nikkaji
- J239.030B
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- -1
- Complexity
- 233
Experimental & physicochemical properties
Collision Cross Section146.7 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Chemistry & industry
Additional notes
DefinitionChEBI: A pantothenate that is the conjugate base of (R)-pantothenic acid, obtained by deprotonation of the carboxy group.
Related reactions
3 records
Compound notes
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