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Showing NP-Card for Pancal (NP0336809)

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Record Information
Version2.0
Created at2024-09-11 07:54:44 UTC
Updated at2024-09-11 07:54:45 UTC
NP-MRD IDNP0336809
Secondary Accession NumbersNone
Natural Product Identification
Common NamePancal
Description Based on a literature review very few articles have been published on Pancal.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336809 (Pancal)


  Mrv2104 05262310262D          

 16 14  0  0  0  0            999 V2000
    1.8965   -1.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    0.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -1.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -1.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758    0.1236    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  1  16   1
M  END
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3D MOL for NP0336809 (Pancal)

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3D SDF for NP0336809 (Pancal)

  Mrv2104 05262310262D          

 16 14  0  0  0  0            999 V2000
    1.8965   -1.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    0.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -1.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -1.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758    0.1236    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_ID>
NP0336809

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].CC(C)(CO)C(O)C(=O)NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C9H17NO5.Na/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);/q;+1

> <INCHI_KEY>
GQTHJBOWLPZUOI-UHFFFAOYNA-N

> <FORMULA>
C9H17NNaO5

> <MOLECULAR_WEIGHT>
242.226

> <EXACT_MASS>
242.09989335

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.915824020095698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid

> <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>
106.86

> <JCHEM_REFRACTIVITY>
51.51109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium pantothenic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336809 (Pancal)
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PDB for NP0336809 (Pancal)
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  O   UNK     0       3.540  -2.232   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.155  -1.461   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.155   0.076   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.923  -2.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.463  -1.461   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.847  -2.232   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.850   1.924   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.235   1.308   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.311  -2.385   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.232  -1.461   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.232   0.076   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.847   0.847   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.542  -0.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.464   1.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.848   2.385   0.000  0.00  0.00           C+0
HETATM   16 Na   UNK     0       7.235   0.231   0.000  0.00  0.00          Na+1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7    8   14                                                       
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    6    9   11                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    7   11   13   15                                             
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   28    0
END

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3D PDB for NP0336809 (Pancal)
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SMILES for NP0336809 (Pancal)
[Na+].CC(C)(CO)C(O)C(=O)NCCC(O)=O
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INCHI for NP0336809 (Pancal)
InChI=1/C9H17NO5.Na/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);/q;+1
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SynonymsNot Available
Chemical FormulaC9H17NNaO5
Average Mass242.2260 Da
Monoisotopic Mass242.09989 Da
IUPAC Namesodium 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid
Traditional Namesodium pantothenic acid
CAS Registry NumberNot Available
SMILES
[Na+].CC(C)(CO)C(O)C(=O)NCCC(O)=O
InChI Identifier
InChI=1/C9H17NO5.Na/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);/q;+1
InChI KeyGQTHJBOWLPZUOI-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.4ChemAxon
pKa (Strongest Acidic)4.35ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area106.86 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.51 m³·mol⁻¹ChemAxon
Polarizability21.92 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available