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(R) -Pantetheine

CAT: 0804-HY-126050-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-126050-01Size:5 mg
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Description
(R) -Pantetheine is the biosynthetic precursor to CoA. (R) -Pantetheine and its corresponding disulfide pantethine, play a key role in metabolism as a building block of coenzyme A (CoA) . (R) -Pantetheine has high toxicity[1][2][3].
CAS Number
496-65-1
Product Name Alternative
Pantetheine
UNSPSC
12352211
Hazard Statement
H301
Target
Endogenous Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/r-pantetheine.html
Purity
99.72
Solubility
DMSO : 100 mg/mL (ultrasonic) |H2O : 66.67 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C([C@@H](C(C)(CO)C)O)NCCC(NCCS)=O
Molecular Formula
C11H22N2O4S
Molecular Weight
278.37
Precautions
H301
References & Citations
[1]Rothmann M, et al. Metabolic perturbation of an essential pathway: evaluation of a glycine precursor of coenzyme A. J Am Chem Soc. 2013 Apr 24;135 (16) :5962-5.|[2]Wang Y, et al. Ligand supplementation restores the cancer therapy efficacy of an antirheumatic drug auranofin from serum inactivation. bioRxiv, 2024: 2024.01. 25.577173.|[3]Moretto L, et al. Dissecting how modular polyketide synthase ketoreductases interact with acyl carrier protein-attached substrates. Chem Commun (Camb) . 2017 Oct 25;53 (83) :11457-11460.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Human Endogenous Metabolite

Chemical Information

Pantetheine

Pantetheine is an amide obtained by formal condensation of the carboxy group of pantothenic acid and the amino group of cysteamine. It has a role as a metabolite, a mouse metabolite and a human metabolite. It is a member of pantetheines and a thiol.

CAS Number496-65-1
PubChem CID439322
IUPAC Name(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
Molecular FormulaC11H22N2O4S
Molecular Weight278.37
XLogP-1
Topological Polar Surface Area99.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count18
Formal Charge0
Complexity284
SMILES
CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O
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
Chemical Structure
2D Structure
2D structure of Pantetheine
CAS: 496-65-1
CID: 439322
Formula: C11H22N2O4S
MW: 278.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight278.37
XLogP3-1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass278.13002836
Monoisotopic Mass278.13002836
Topological Polar Surface Area99.7 Ų
Heavy Atom Count18
Formal Charge0
Complexity284
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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