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137-08-6 molecular structure
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({3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoyl}oxy)calcio 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate

ChemBase ID: 130810
Molecular Formular: C18H32CaN2O10
Molecular Mass: 476.53208
Monoisotopic Mass: 476.16828621
SMILES and InChIs

SMILES:
CC(C)(CO)[C@H](C(=O)NCCC(=O)O[Ca]OC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O
Canonical SMILES:
OCC([C@H](C(=O)NCCC(=O)O[Ca]OC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O)O)(C)C
InChI:
InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m00./s1
InChIKey:
FAPWYRCQGJNNSJ-UBKPKTQASA-L

Cite this record

CBID:130810 http://www.chembase.cn/molecule-130810.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoyl}oxy)calcio 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate
IUPAC Traditional name
({3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoyl}oxy)calcio 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate
Synonyms
Calcium D-pantothenate
Vitamin B5
(R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-β-alanine hemicalcium salt
Calcium pantothenate
D-Pantothenic acid hemicalcium salt
(R)-(+)-N-(2,4-二羟基-3,3-二甲基-1-氧代丁基)-β-丙氨酸 半钙盐
D-泛酸 半钙盐
D-泛酸钙
维生素 B5
泛酸钙
D-泛酸 半钙盐
CAS Number
137-08-6
EC Number
205-278-9
MDL Number
MFCD00002766
Beilstein Number
3769272
PubChem SID
24898300
24898695
24852721
24871540
162225088
24893098
24898601
PubChem CID
11306073

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.379978  H Acceptors
H Donor LogD (pH = 5.5) -2.8912 
LogD (pH = 7.4) -2.8912046  Log P -2.8912 
Molar Refractivity 101.167 cm3 Polarizability 43.33774 Å3
Polar Surface Area 191.72 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble0.5 M, clear, colorless expand Show data source
H2O: soluble50 mg/mL at 25 °C, clear, almost colorless expand Show data source
Optical Rotation
[α]20/D +27±2°, c = 5% in H2O expand Show data source
pH
6.8-7.2 (25 °C, 50 mg/mL in H2O) expand Show data source
RTECS
RU4375000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 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
Purity
≥98% (TLC) expand Show data source
≥99.0% (T) expand Show data source
Grade
analytical standard expand Show data source
meets USP testing specifications expand Show data source
puriss. expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Suitability
suitable for cell culture expand Show data source
suitable for insect cell culture expand Show data source
suitable for plant cell culture expand Show data source
Impurities
≤0.0005% Phosphorus (P) expand Show data source
≤0.002% heavy metals expand Show data source
≤0.1% Insoluble matter expand Show data source
Cation Traces
Al: ≤0.0005% expand Show data source
Cu: ≤0.0005% expand Show data source
Fe: ≤0.0005% expand Show data source
K: ≤0.005% expand Show data source
Mg: ≤0.01% expand Show data source
Na: ≤0.005% expand Show data source
NH4+: ≤0.05% expand Show data source
Pb: ≤0.001% expand Show data source
Zn: ≤0.0005% expand Show data source
Antion Traces
chloride (Cl-): ≤0.05% expand Show data source
sulfate (SO42-): ≤0.05% expand Show data source
Loss on Drying
≤3% loss on drying expand Show data source
Mol. Weight
monograph mol wt. 476.53 (C18H32CaN2O10) expand Show data source
Feature
standard type water soluble vitamin expand Show data source
Linear Formula
HOCH2C(CH3)2CH(OH)CONHCH2CH2CO2 ·1/2Ca expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 21210 external link
Application
Precursor in the biosynthesis of coenzyme A.
Biochem/physiol Actions
D-Panthenol is the alcohol analogue and biological precursor of D-pantothenic acid. These analogues are precursors in the biosynthesis of coenzyme A. D-Panthenol and D-Pantothenic acid are used in a variety of skin protection products. D-pantothenic acid may have a role in controlling keratinocyte proliferation and differentiation. D-Panthenol may be used for studies of skin protection emulsions from UV irradiation and as a humectant.
Physical properties
Due to the unstable, hygroscopic nature of the free acid, the calcium salt is employed.
Sigma Aldrich - P5710 external link
Application
生物合成辅酶 A 的前体。
Biochem/physiol Actions
D-Panthenol is the alcohol analogue and biological precursor of D-pantothenic acid. These analogues are precursors in the biosynthesis of coenzyme A. D-Panthenol and D-Pantothenic acid are used in a variety of skin protection products. D-pantothenic acid may have a role in controlling keratinocyte proliferation and differentiation. D-Panthenol may be used for studies of skin protection emulsions from UV irradiation and as a humectant.
Physical properties
由于游离酸具有不稳定性和吸湿性,因此采用钙盐的形式。
Sigma Aldrich - P5155 external link
Application
生物合成辅酶 A 的前体。
Physical properties
由于游离酸具有不稳定性和吸湿性,因此采用钙盐的形式。
Sigma Aldrich - P2250 external link
Application
生物合成辅酶 A 的前体。
包装
5, 25, 100, 500 g in poly bottle
Biochem/physiol Actions
D-Panthenol is the alcohol analogue and biological precursor of D-pantothenic acid. These analogues are precursors in the biosynthesis of coenzyme A. D-Panthenol and D-Pantothenic acid are used in a variety of skin protection products. D-pantothenic acid may have a role in controlling keratinocyte proliferation and differentiation. D-Panthenol may be used for studies of skin protection emulsions from UV irradiation and as a humectant.
Physical properties
由于游离酸具有不稳定性和吸湿性,因此采用钙盐的形式。
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P2250.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Sigma Aldrich - P6045 external link
Application
生物合成辅酶 A 的前体。
Physical properties
由于游离酸具有不稳定性和吸湿性,因此采用钙盐的形式。
Other Notes
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.This product has been qualified for use in plant cell culture. Also see P5155 for D-Pantothenic acid qualified for use in animal, insect and plant cell culture.
Sigma Aldrich - C8731 external link
Application
生物合成辅酶 A 的前体。
Physical properties
由于游离酸具有不稳定性和吸湿性,因此采用钙盐的形式。
Sigma Aldrich - 47867 external link
Application
Precursor in the biosynthesis of coenzyme A.
Physical properties
Due to the unstable, hygroscopic nature of the free acid, the calcium salt is employed.

REFERENCES

REFERENCES

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PATENTS

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