기본 정보
- 표준 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- 분자식
- C22H42N4O8S2
- 평균 분자량
- 554.7 g/mol
- 단동위원소 질량
- 554.2444063
개요
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.
이름 및 식별자
- 우선 이름
- 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
이름 및 동의어
pantethineD-Pantethine16816-67-4PantominPantetinaPantosinBis(pantothenamidoethyl) disulfideD-Bis(N-pantothenyl-beta-aminoethyl) disulfideDTXSID9046815Bis(N-pantothenylamidoethyl) disulfide7K81IL792LD-Bis(N-pantothenyl-2-aminoethyl)-disulfide
이름 더 보기
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
데이터베이스 식별자
- 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
물성
구조 계산 물성
- XLogP
- -2.2
- 극성 표면적
- 248 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 652
실험 및 물리화학적 성질
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]
안전 및 규제
GHS 분류
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.
유해성 정보
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%)
화학 및 산업
약리 정보
ATC Code
A - Alimentary tract and metabolism
QA - Alimentary tract and metabolism
Cellular LocationsCytoplasm
용도 및 제조
Household ProductsInformation on 4 consumer products that contain Pantethine in the following categories is provided:
Use ClassificationCosmetics -> Hair conditioning; Emollient
관련 반응
4건
연결된 노트
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