(R)-Pantothenate

HCID 167945CAS 20938-62-9

基本情報

標準SMILES: CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-]
InChIKey: GHOKWGTUZJEAQD-ZETCQYMHSA-M
分子式: C9H16NO5-
平均分子量: 218.23 g/mol
単同位体質量: 218.10339619

概要

(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.

名称と識別子

優先名称: (R)-Pantothenate
IUPAC: 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
英語名: PANTOTHENATE
分子式: C9H16NO5-
分子量: 218.23

名称と別名

(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

名称をさらに表示

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

データベース識別子

CAS: 20938-62-9
PubChem CID: 167945
DTXSID: DTXSID901014233
ChEBI: CHEBI:29032
Nikkaji: J239.030B

物性

構造計算による物性

XLogP: -0.4
極性表面積: 110 Å²
水素結合供与体数: 3
水素結合受容体数: 5
回転可能結合数: 5
重原子数: 15
形式電荷: -1
複雑度: 233

実験および物理化学的性質

Collision Cross Section146.7 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

化学と産業

補足説明

定義ChEBI: A pantothenate that is the conjugate base of (R)-pantothenic acid, obtained by deprotonation of the carboxy group.