データを補完しています。通常は 1 分以内に完了します
基本情報
- CAS
16816-67-4- 標準SMILES
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO- InChIKey
DJWYOLJPSHDSAL-ROUUACIJSA-N- 分子式
- C22H42N4O8S2
- 平均分子量
- 554.7 g/mol
- 単同位体質量
- 554.2444063
概要
Pantethine is an organic disulfide that consists of two molecules of pantothenic acid linked by amide bonds to a cysteamine disulfide bridging group. It has a role as a coenzyme and a nutraceutical. It is functionally related to a pantothenic acid.
名称と識別子
- 優先名称
- Pantethine
- IUPAC
- (2R)-N-[3-[2-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
名称と別名
pantethineD-Pantethine16816-67-4PantominPantetinaPantosinBis(pantothenamidoethyl) disulfideD-Bis(N-pantothenyl-beta-aminoethyl) disulfideDTXSID9046815Bis(N-pantothenylamidoethyl) disulfide7K81IL792LD-Bis(N-pantothenyl-2-aminoethyl)-disulfide
名称をさらに表示
NSC-759269CHEBI:31959DTXCID901473899(2R)-N-[2-({2-[(2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}ethyl)disulfanyl]ethyl}carbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamideBUTANAMIDE, N,N'-(DITHIOBIS(2,1-ETHANEDIYLIMINO(3-OXO-3,1-PROPANEDIYL)))BIS(2,4-DIHYDROXY-3,3-DIMETHYL-, (2R,2'R)-Butanamide, N,N'-[dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2,4-dihydroxy-3,3-dimethyl-, (2R,2'R)-(2R)-N-(2-((2-((2-(3-((2R)-2,4-dihydroxy-3,3-dimethylbutanamido)propanamido)ethyl)disulfanyl)ethyl)carbamoyl)ethyl)-2,4-dihydroxy-3,3-dimethylbutanamideRefChem:169900
データベース識別子
- CAS
16816-67-4、644967-47-5- PubChem CID
- 452306
- DTXSID
DTXSID9046815- ChEMBL
CHEMBL2104786- ChEBI
CHEBI:31959- UNII
- 7K81IL792L
- EC Number
- 240-842-8
- Nikkaji
- J9.893K
物性
構造計算による物性補完中
- XLogP
- -2.2
- 極性表面積
- 248 Ų
- 水素結合供与体数
- 8
- 水素結合受容体数
- 10
- 回転可能結合数
- 19
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 652
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
CosmeticsHair conditioning; Emollient
Physical DescriptionSolid
Collision Cross Section
224.97 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
222.5 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H400 (50%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Butanamide, N,N'-[dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2,4-dihydroxy-3,3-dimethyl-, [R-(R*,R*)]-
Directive (EC) No 46/2002
Butanamide, N,N'-[dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2,4-dihydroxy-3,3-dimethyl-, (2R,2'R)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAquatic Acute 1 (50%)
化学と産業
薬理情報
ATC Code
A - Alimentary tract and metabolism
QA - Alimentary tract and metabolism
Cellular LocationsCytoplasm
用途と製造
Household ProductsInformation on 4 consumer products that contain Pantethine in the following categories is provided:
Use ClassificationCosmetics -> Hair conditioning; Emollient
関連反応
4 件
化合物ノート
読み込み中…