NP-MRD: Showing NP-Card for Calcium pantothenate, calcium chloride double salt (NP0338461)

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Record Information

Version

2.0

Created at

2024-09-11 15:34:59 UTC

Updated at

2024-09-11 15:35:00 UTC

NP-MRD ID

NP0338461

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calcium pantothenate, calcium chloride double salt

Description

Based on a literature review very few articles have been published on Calcium pantothenate, calcium chloride double salt.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262318072D          

 19 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.0018   -1.6500    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.3534   -3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -4.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -4.9203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -4.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853   -4.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089   -4.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -4.3802    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4530   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   -5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -6.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007   -4.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -4.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -5.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -4.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -5.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  5   1   2   2   2   3  -1   4  -1  11  -1
M  END
> <DATABASE_ID>
NP0338461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Cl-].[Cl-].[Ca++].[Ca++].CC(C)(CO)C(O)C(=O)NCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C9H17NO5.2Ca.2ClH/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;;;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);;;2*1H/q;2*+2;;/p-3

> <INCHI_KEY>
QGWZUKRMHMQGMZ-UHFFFAOYNA-K

> <FORMULA>
C9H16Ca2Cl2NO5

> <MOLECULAR_WEIGHT>
369.28

> <EXACT_MASS>
367.9651862

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
21.561744159162828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dicalcium 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate dichloride

> <JCHEM_LOGP>
-1.3553751066666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.685728183953428

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3547414254714205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7860052632571373

> <JCHEM_POLAR_SURFACE_AREA>
109.69

> <JCHEM_REFRACTIVITY>
62.3482

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dicalcium pantothenate dichloride

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1 Ca   UNK     0       0.000   0.000   0.000  0.00  0.00          Ca+2
HETATM    2 Ca   UNK     0       2.090   0.000   0.000  0.00  0.00          Ca+2
HETATM    3 Cl   UNK     0       0.000  -3.080   0.000  0.00  0.00          Cl-1
HETATM    4 Cl   UNK     0       1.870  -3.080   0.000  0.00  0.00          Cl-1
HETATM    5  O   UNK     0       0.660  -7.168   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.369  -8.680   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.087  -9.185   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.251  -8.176   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.706  -8.680   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.870  -7.672   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.325  -8.176   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0      -4.579  -6.160   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.533  -9.689   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.242 -11.201   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.988  -9.185   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.484  -7.729   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.492 -10.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.443  -8.680   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.607  -9.689   0.000  0.00  0.00           O+0
CONECT    5    6                                                            
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    6   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   28    0
END

View in JSmol

Synonyms

Value	Source
Calcium pantothenic acid, calcium chloride double salt	Generator

Chemical Formula

C₉H₁₆Ca₂Cl₂NO₅

Average Mass

369.2800 Da

Monoisotopic Mass

367.96519 Da

IUPAC Name

dicalcium 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate dichloride

Traditional Name

dicalcium pantothenate dichloride

CAS Registry Number

Not Available

SMILES

[Cl-].[Cl-].[Ca++].[Ca++].CC(C)(CO)C(O)C(=O)NCCC([O-])=O

InChI Identifier

InChI=1/C9H17NO5.2Ca.2ClH/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;;;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);;;2*1H/q;2*+2;;/p-3

InChI Key

QGWZUKRMHMQGMZ-UHFFFAOYNA-K

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.4	ChemAxon
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	62.35 m³·mol⁻¹	ChemAxon
Polarizability	21.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Calcium pantothenate, calcium chloride double salt (NP0338461)

MOL for NP0338461 (Calcium pantothenate, calcium chloride double salt)

3D MOL for NP0338461 (Calcium pantothenate, calcium chloride double salt)

3D SDF for NP0338461 (Calcium pantothenate, calcium chloride double salt)

3D-SDF for NP0338461 (Calcium pantothenate, calcium chloride double salt)

PDB for NP0338461 (Calcium pantothenate, calcium chloride double salt)

3D PDB for NP0338461 (Calcium pantothenate, calcium chloride double salt)

SMILES for NP0338461 (Calcium pantothenate, calcium chloride double salt)

INCHI for NP0338461 (Calcium pantothenate, calcium chloride double salt)

Structure for NP0338461 (Calcium pantothenate, calcium chloride double salt)

3D Structure for NP0338461 (Calcium pantothenate, calcium chloride double salt)