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16816-67-4 molecular structure
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(2R)-N-[2-({2-[(2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}ethyl)disulfanyl]ethyl}carbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide

ChemBase ID: 130778
Molecular Formular: C22H42N4O8S2
Molecular Mass: 554.72088
Monoisotopic Mass: 554.24440632
SMILES and InChIs

SMILES:
CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O
Canonical SMILES:
OCC([C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O)O)(C)C
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

Cite this record

CBID:130778 http://www.chembase.cn/molecule-130778.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-N-[2-({2-[(2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}ethyl)disulfanyl]ethyl}carbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
IUPAC Traditional name
pantethine
Synonyms
D-Pantethine hydrate
D-Pantethine
D-泛酰巯基乙胺 水合物
LBF 因子
双泛酰硫乙胺
泛硫乙胺
D-泛硫乙胺
CAS Number
16816-67-4
EC Number
240-842-8
MDL Number
MFCD00151211
PubChem SID
162225056
24898273
PubChem CID
452306

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 452306 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.383449  H Acceptors
H Donor LogD (pH = 5.5) -3.379129 
LogD (pH = 7.4) -3.3791335  Log P -3.379129 
Molar Refractivity 139.8344 cm3 Polarizability 54.91873 Å3
Polar Surface Area 197.32 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
syrup expand Show data source
RTECS
ES4392700 expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
analytical standard expand Show data source
Impurities
~20% water expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P3407 external link
General description
Cell culture media are generally supplemented with D-Pantothenic acid (vitamin B5) an essential vitamin required for the synthesis of coenzyme-A (CoA) and the metabolism of proteins, carbohydrates, and fats. Cell culture media also contains the inter-convertible sulfur amino acids cysteine and cystine. Pantethine is a dimeric form of pantothenic acid linked by cysteamine bridging groups. The metabolic break-down of pantothine leads to the generation of pantetheine, an intermediate in Co-A biosynthesis. Pantetheine is further metabolized to two pantothenic acid and two cysteamine molecules. Cysteamine is likely to form mixed disulfide with cysteine in solution. The reported activities of pantothenic acid include its hypolipidemic and hypotriglyceridemic effects. The risks/benefits of using D-Pantehine as a cell culture supplement have not been explored.
Sigma Aldrich - P2125 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P2125.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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