Pantethine (CED0009562)

Record Information

Version

1.0

Creation Date

2016-05-22 05:58:22 UTC

Update Date

2026-05-14 19:07:43 UTC

Accession Number

CHEM019272

Identification

Common Name

Pantethine

Class

Small Molecule

Description

Pantethine belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 554.72 g/mol, Pantethine is a heavy molecule. It has the chemical formula C22H42N4O8S2. In industrial applications, Pantethine is utilized as a softener and conditioner. The compound is identified in eight recorded sources. Within healthcare, pharmaceuticals, and veterinary products, it is found in vitamins. In the category of food, food processing, and cookware, it is used in food preservation and the preparation of wine or sparkling wine. It is also found in household cleaning and consumer products, specifically within soap detergents, bleaching agents, perfumes within detergents and soaps, and tobacco smoke filters. Additionally, Pantethine is present in indoor air, which is categorized under air, dust, and atmospheric transport. Recorded routes of exposure to the compound include oral and inhalation pathways.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Pantosin	Kegg
2,4-Dihydroxy-N-{2-[(2-{[2-({1-hydroxy-3-[(1,2,4-trihydroxy-3,3-dimethylbutylidene)amino]propylidene}amino)ethyl]disulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidate	Generator
2,4-Dihydroxy-N-{2-[(2-{[2-({1-hydroxy-3-[(1,2,4-trihydroxy-3,3-dimethylbutylidene)amino]propylidene}amino)ethyl]disulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidate	Generator
2,4-Dihydroxy-N-{2-[(2-{[2-({1-hydroxy-3-[(1,2,4-trihydroxy-3,3-dimethylbutylidene)amino]propylidene}amino)ethyl]disulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid	Generator
Lipodel	MeSH
Liponet	MeSH
Obliterol	MeSH
Pantethine, (D)-(+)-isomer	MeSH
Pantethine, 14C-labeled CPD	MeSH

Chemical Formula

C₂₂H₄₂N₄O₈S₂

Average Molecular Mass

554.720 g/mol

Monoisotopic Mass

554.244 g/mol

CAS Registry Number

16816-67-4

IUPAC Name

N-(2-{[2-({2-[3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanamido]ethyl}disulfanyl)ethyl]carbamoyl}ethyl)-2,4-dihydroxy-3,3-dimethylbutanamide

Traditional Name

pantethine

SMILES

CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO

InChI Identifier

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)

InChI Key

DJWYOLJPSHDSAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Fatty amide
Monosaccharide
N-acyl-amine
Fatty acyl
Carboxamide group
Organic disulfide
Secondary alcohol
Secondary carboxylic acid amide
Dialkyldisulfide
Sulfenyl compound
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	-0.25	ALOGPS
logP	-3.4	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.38	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.32 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	139.83 m³·mol⁻¹	ChemAxon
Polarizability	59.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
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Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
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Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
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Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0090000000-5efa4c891124df122641	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-002b-0940000000-3b115622b4b4bedb7cc6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-002b-0190610000-8f631c30f43f4501b0cd	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0020920000-5f90d47c5dfd49e6358d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-0930000000-165ab83c38db5253f803	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fb9-0090050000-7ec3d5b80e3a270fdbe2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fk9-0397760000-1690cb06ca8ac54b1f19	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fk9-4896210000-770cc5821e84f09341a3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ukc-2491000000-77f2b49cc71eb1557280	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zg0-0557490000-504a4c1c47e7ae9adc60	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0m2a-4491630000-ecdabd90a79e2305b416	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dj-7902100000-c405a12b14b9b245f3d6	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2762.0	Log mg/kg	[1600:4900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
233	Brushes	Personal care & cosmetics	Not Available
265	Vitamins	Healthcare, pharmaceuticals & veterinary products	Not Available
490		Personal care & cosmetics	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available

Pathways

2 pathways

Pantethine Drug Metabolism

Pantethine Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Pantothenate kinase, putative	Q8ILP4	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	4.7488
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	30.439
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	145.578
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	750.934
Click to view 3D structure	1,4-dihydroxy-2-naphthoyl-CoA synthase	P9WNP5	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	21.0971
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	535.447
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	1040.38
Click to view 3D structure	N-alpha-acetyltransferase 40	Q86UY6	Humans	Predicted (SEA)	23.3548
Click to view 3D structure	Aminoglycoside acetyltransferase	Q70E71	Enterococcus durans	Predicted (SEA)	17.2825
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	1415.07
Click to view 3D structure	Glycylpeptide N-tetradecanoyltransferase	P14743	Saccharomyces cerevisiae S288c	Predicted (SEA)	10.3539
Click to view 3D structure	Palmitoyltransferase ZDHHC7	Q9NXF8	Humans	Predicted (SEA)	19.3845
Click to view 3D structure	Histamine oxidase	Q59118	Arthrobacter globiformis	Predicted (SEA)	6.77288
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	2417.69
Click to view 3D structure	Pepsin A	P00791	Sus scrofa	Predicted (SEA)	414.469
Click to view 3D structure	Cathepsin D	P80209	Bos taurus	Predicted (SEA)	335.063
Click to view 3D structure	Cannabinoid receptor 2	Q9QZN9	Rattus norvegicus	Predicted (SEA)	87.4247
Click to view 3D structure	Acetylcholine receptor subunit delta	Q07001	Humans	Predicted (SEA)	359.118
Click to view 3D structure	Toll-like receptor 2	Q9QUN7	Mus musculus	Predicted (SEA)	112.959
Click to view 3D structure	Glutamate receptor 1	P19490	Rattus norvegicus	Predicted (SEA)	428.482
Click to view 3D structure	Trypanothione reductase	P39040	Crithidia fasciculata	Predicted (SEA)	141.686
Click to view 3D structure	ATP-dependent Clp protease proteolytic subunit	Q5F914	Neisseria gonorrhoeae	Predicted (SEA)	160.992
Click to view 3D structure	Serotonin N-acetyltransferase	Q29495	Ovis aries	Predicted (SEA)	16.504
Click to view 3D structure	Cannabinoid receptor 2	P47936	Mus musculus	Predicted (SEA)	1227.22
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	5036.61