Pantethine

HCID 452306CAS 16816-67-4

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Grundinformationen

Standard-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
Summenformel: C22H42N4O8S2
Durchschnittliche Molmasse: 554,7 g/mol
Monoisotopische Masse: 554,2444063

Überblick

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.

Namen und Bezeichner

Bevorzugter Name: 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

Namen und Synonyme

pantethineD-Pantethine16816-67-4PantominPantetinaPantosinBis(pantothenamidoethyl) disulfideD-Bis(N-pantothenyl-beta-aminoethyl) disulfideDTXSID9046815Bis(N-pantothenylamidoethyl) disulfide7K81IL792LD-Bis(N-pantothenyl-2-aminoethyl)-disulfide

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -2,2
Polarare Oberfläche (TPSA): 248 Å²
H-Brücken-Donoren: 8
H-Brücken-Akzeptoren: 10
Frei drehbare Bindungen: 19
Schwere Atome: 36
Formalladung: 0
Komplexität: 652

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

CosmeticsHair conditioning; Emollient

Physical DescriptionSolid

Collision Cross Section · 2 Einträge

224.97 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

222.5 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

Regulatory Information · 3 Einträge

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%)