ContaminantDB: Pantethine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:58:22 UTC

Update Date

2016-10-28 10:03:03 UTC

Accession Number

CHEM019272

Identification

Common Name

Pantethine

Class

Small Molecule

Description

Not Available

Contaminant Sources

Cosmetic Chemicals
FooDB Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_5) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0090000000-5efa4c891124df122641	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-002b-0940000000-3b115622b4b4bedb7cc6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-002b-0190610000-8f631c30f43f4501b0cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0020920000-5f90d47c5dfd49e6358d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0930000000-165ab83c38db5253f803	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0fb9-0090050000-7ec3d5b80e3a270fdbe2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0397760000-1690cb06ca8ac54b1f19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-4896210000-770cc5821e84f09341a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ukc-2491000000-77f2b49cc71eb1557280	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zg0-0557490000-504a4c1c47e7ae9adc60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0m2a-4491630000-ecdabd90a79e2305b416	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dj-7902100000-c405a12b14b9b245f3d6	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0256114

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4515

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C12661

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Pantethine (CHEM019272)

Structure for CHEM019272: Pantethine