Phosphopantetheine

HCID 115254CAS 2226-71-3

基本情報

標準SMILES: CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
InChIKey: JDMUPRLRUUMCTL-VIFPVBQESA-N
分子式: C11H23N2O7PS
平均分子量: 358.35 g/mol
単同位体質量: 358.09635925

名称と識別子

優先名称: Phosphopantetheine
IUPAC: [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate
英語名: [3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphonic acid
分子式: C11H23N2O7PS
分子量: 358.35

名称と別名

4'-phosphopantetheinePhosphopantetheine2226-71-3D-Pantetheine 4'-phosphatepantetheine 4'-phosphatePantetheine-4'-phosphatePsh-4'-PNM39WU8OFM(2R)-2-Hydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethyl-4-(phosphonooxy)butanamideCHEBI:4222[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphateButanamide, 2-hydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethyl-4-(phosphonooxy)-, (R)-

名称をさらに表示

パンテテイン 4'-リン酸(R)-3-Hydroxy-4-((3-((2-mercaptoethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutyl dihydrogen phosphatePhosphopantetheine ammonium4''-PHOSPHOPANTETHEINE (PPT)[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphonic acidButanamide, 2-hydroxy-N-[3-[(2-mercaptoethyl)amino]-3-oxopropyl]-3,3-dimethyl-4-(phosphonooxy)-, (2R)-

[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphonic acidN(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamideCHEBI:16858((3R)-3-hydroxy-2,2-dimethyl-3-((2-((2-sulfanylethyl)carbamoyl)ethyl)carbamoyl)propoxy)phosphonic acid((3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-(2-sulfanylethylamino)propyl)amino)butyl) dihydrogen phosphate(2R)-2-Hydroxy-N-[3-[(2-mercaptoethyl)amino]-3-oxopropyl]-3,3-dimethyl-4-(phosphonooxy)butanamideButanamide, 2-hydroxy-N-[3-[(2-mercaptoethyl)amino]-3-oxopropyl]-3,3-dimethyl-4-(phosphonooxy)-, (R)-N(3)-((2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl)-N-(2-sulfanylethyl)-beta-alaninamide

データベース識別子

CAS: 2226-71-3
PubChem CID: 115254
DTXSID: DTXSID30897420
ChEBI: CHEBI:4222
UNII: NM39WU8OFM
Nikkaji: J819.703B

物性

構造計算による物性

XLogP: -2.1
極性表面積: 146 Å²
水素結合供与体数: 6
水素結合受容体数: 8
回転可能結合数: 10
重原子数: 22
形式電荷: 0
複雑度: 427

実験および物理化学的性質

Physical DescriptionSolid

物理化学的性質

比重(密度): 1.381 · 1.381±0.06 g/cm3(Predicted)
酸解離定数(Pka): 1.89 · 1.89±0.10(Predicted)

化学と産業

薬理情報

Cellular LocationsCytoplasm

Metabolite PathwaysPantothenate and CoA Biosynthesis

サプライヤー5 社

湖北扬信医药科技有限公司15347293736 · [email protected]

成都标样生物科技有限公司028-81700200 13308200041 · [email protected]

南通韦恩迪医药科技有限公司18071612016 · [email protected]

Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]

江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]

補足説明

定義ChEBI: Pantetheine 4'-phosphate with D (R) configuration at the 2' position.