Pantethein
Basic information
- CAS
496-65-1- Standard SMILES
CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS- InChIKey
ZNXZGRMVNNHPCA-UHFFFAOYSA-N- Molecular formula
- C11H22N2O4S
- Average molar mass
- 278.37 g/mol
- Monoisotopic mass
- 278.13002836
Overview
Pantetheine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- Pantethein
- IUPAC
- 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
- English name
- (R)-2,4-dihydroxy-N-[3-[(2-mercaptoethyl)amino]-3-oxopropyl]-3,3-dimethylbutyramide
- Molecular formula
- C11H22N2O4S
- Molecular weight
- 278.37
Names & synonyms
pantotheineLBFPantetheinLactobacillus bulgaricSCHEMBL199398AKOS015898640(D)-(+)-Pantetheine, N-(Pantothenyl)-?-aminoethanethiol(R)-2,4-Dihydroxy-N-[2-[(2-mercaptoethyl)carbamoyl]ethyl]-3,3-dimethylbutyramidePantetheine(R)-Pantetheine(D)-(+)-Pantetheine(R)-Pantetheine
Show more names
(R)-Pantetheine[16702]Lactobacillusbulgaricusfactor(R)-Pantetheine >=95.0% (HPLC)N-(Pantothenyl)-β-aminoethanethiolpantethine, Bis(N-pantothenylamidoethyl) disulfide
Database identifiers
- CAS
496-65-1- PubChem CID
- 479
- Nikkaji
- J1.773.905K
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 99.7 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 284
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- alpha
- 20 · D20 +12.9° (c = 4.5 in water)
- Boiling point
- 635 · 635.0±55.0 °C(Predicted)
- Density
- 1.202 · 1.202±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- Methanol (Slightly), Water (Slightly)
- form
- Oil
- pka
- 9.75 · 9.75±0.10(Predicted)
- color
- Pale Yellow to Light Yellow
- optical activity
- 17 · [α]/D 17±2°, c = 1 in H2O
- BRN
- 1714196 · 1714196
- InChI
- InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1
- InChIKey
- ZNXZGRMVNNHPCA-VIFPVBQESA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- Toxicity
- LD50 intraperitoneal in mouse: 440mg/kg
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H301
- Precautionary statements
- P301+P310
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Metabolite PathwaysMalonic Aciduria
Applications
UsesPantetheine-d4 is a deuterated version of Pantetheine, a building block of Coenzyme A.
Additional notes
DefinitionChEBI: An amide obtained by formal condensation of the carboxy group of pantothenic acid and the maino group of cysteamine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…