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Pantethine

CAT: 0013-GTR19177396-02Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19177396-02Size:1 ml x 10 mM (in DMSO)
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Description
Pantethine, the dimeric form of vitamin B5, is a research compound used in studies of lipid metabolism and dermatology. Its applications include in vitro and in vivo research exploring cholesterol regulation and skin health, such as in models of hyperlipidemia and acne.
CAS Number
16816-67-4
Product Name Alternative
VB5, Bis-pantethine, Endogenous Metabolite, D-Pantethine, LBF, LBF disulfide, EndogenousMetabolite, Pantomin, Pantosin, Pantethine, Pantetina
Field of Research
Infectious Disease & Virology, Metabolism Research, Pharmacology & Drug Discovery
Purity
95.86% (May vary between batches)
Solubility
DMSO:100 mg/mL (180.27 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:4 mg/mL (7.21 mM) ; H2O:100 mg/mL (180.27 mM)
Smiles
CC (C) (CO) [C@@H] (O) C (=O) NCCC (=O) NCCSSCCNC (=O) CCNC (=O) [C@H] (O) C (C) (C) CO
Molecular Formula
C22H42N4O8S2
Molecular Weight
554.72
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Pantethine

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.

CAS Number16816-67-4
PubChem CID452306
IUPAC Name(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
Molecular FormulaC22H42N4O8S2
Molecular Weight554.7
XLogP-2.2
Topological Polar Surface Area248
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count10
Rotatable Bond Count19
Heavy Atom Count36
Formal Charge0
Complexity652
SMILES
CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O
InChI
InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1
InChIKey
DJWYOLJPSHDSAL-ROUUACIJSA-N
Chemical Structure
2D Structure
2D structure of Pantethine
CAS: 16816-67-4
CID: 452306
Formula: C22H42N4O8S2
MW: 554.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight554.7
XLogP3-2.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count10
Rotatable Bond Count19
Exact Mass554.24440666
Monoisotopic Mass554.24440666
Topological Polar Surface Area248 Ų
Heavy Atom Count36
Formal Charge0
Complexity652
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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