NP-MRD: Showing NP-Card for Calcium pantothenate (NP0137382)

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Record Information

Version

2.0

Created at

2022-05-30 16:50:51 UTC

Updated at

2022-05-30 16:50:51 UTC

NP-MRD ID

NP0137382

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calcium pantothenate

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241214212D          

 31 28  0  0  0  0            999 V2000
    3.1659    1.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    2.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    1.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    1.5227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    3.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    3.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -2.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -1.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -2.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -2.5644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447   -0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659   -0.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212    1.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    3.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008    3.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -3.8469    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.6432   -2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -0.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -1.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -0.2402    0.0000 C   0  0  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 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  1  24   2
M  END

     RDKit          3D

 65 62  0  0  0  0  0  0  0  0999 V2000
   -1.0422   -0.2781    1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    0.1155    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993    1.6057   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -0.3077    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573    0.2802    1.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -0.5389   -1.0395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2478   -0.0222   -2.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -0.1022   -1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    0.6283   -2.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -0.4416   -0.7544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    0.0002   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901   -0.4812   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -0.0269    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    0.7141    1.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236   -0.4010    2.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -1.0236    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282   -0.2036   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -0.7039   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    1.2318   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    1.6624    1.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -0.2893    0.9919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7913   -1.6326    1.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626    0.4784    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    1.7249    0.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -0.1884    0.5100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    0.5077    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -0.4718    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280    0.2201   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254    0.6006   -1.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391    0.4643    0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Ca  0  0  0  0  0 15  0  0  0  0  0  0
   -1.6404   -0.1610    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   -1.3640    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644    0.3816    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610    1.7403   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801    2.1857    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    2.0050    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684   -0.1421   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -1.4200    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004    0.9404    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -1.6219   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686    0.1306   -2.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -1.0312    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.1253   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -0.3711   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -0.1719   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -1.6040   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -1.3659    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292   -2.0848    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660   -0.6519    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -0.9964   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -0.1015   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145   -0.4983   -2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732   -1.7901   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    1.8768   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464    1.1585   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    2.3483    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.1246    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -1.9469    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -1.2178    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    1.2993    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.9964   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -1.2425   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -1.0273    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155    1.3768    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 15  1  0
 13 14  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 30  1  0
 28 29  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  1
  7 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  1
 22 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 30 65  1  0
M  CHG  1  31   2
M  END


  Mrv0541 02241214212D          

 31 28  0  0  0  0            999 V2000
    3.1659    1.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    2.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    1.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    1.5227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    3.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    3.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -2.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -1.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -2.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4447   -0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659   -0.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2803    2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    3.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008    3.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -3.8469    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.6432   -2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -0.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -1.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -0.2402    0.0000 C   0  0  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 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  1  24   2
M  END
> <DATABASE_ID>
NP0137382

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
FAPWYRCQGJNNSJ-UHFFFAOYSA-N

> <FORMULA>
C18H34CaN2O10

> <MOLECULAR_WEIGHT>
478.548

> <EXACT_MASS>
478.183936473

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.915824017302548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis(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>
12.685728183953426

> <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>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(DL-pantothenic acid)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.910   2.842   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.712   3.591   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.712   5.087   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.366   2.842   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.020   3.591   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.673   2.842   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.067   6.733   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.563   6.134   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.562  -4.787   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.216  -4.039   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.216  -2.543   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.020  -4.787   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.673  -4.039   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.673  -4.787   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -4.563  -0.897   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.910  -1.346   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.720   2.543   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.523   3.591   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.523   5.087   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.673   5.685   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.768   4.638   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.869   5.835   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.121   7.181   0.000  0.00  0.00           C+0
HETATM   24 Ca   UNK     0      -3.067  -7.181   0.000  0.00  0.00          Ca+2
HETATM   25  O   UNK     0      -3.067  -4.937   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.869  -4.039   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.869  -2.543   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.673  -1.795   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.264  -2.991   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.216  -1.795   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.618  -0.448   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   18                                                       
CONECT    7    8   22                                                       
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   26                                                       
CONECT   15   16   30                                                       
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18    6   17   19                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    7   19   21   23                                             
CONECT   23   22                                                            
CONECT   25   26                                                            
CONECT   26   14   25   27                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   15   27   29   31                                             
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   56    0
END

View in JSmol

Synonyms

Value	Source
Calcium pantothenic acid	Generator

Chemical Formula

C₁₈H₃₄CaN₂O₁₀

Average Mass

478.5480 Da

Monoisotopic Mass

478.18394 Da

IUPAC Name

calcium bis(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid)

Traditional Name

calcium bis(DL-pantothenic acid)

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

FAPWYRCQGJNNSJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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 acyl
N-acyl-amine
Monosaccharide
Fatty amide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Organic cation
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

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	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	51.51 m³·mol⁻¹	ChemAxon
Polarizability	21.92 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

FDB012193

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pantothenic acid

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 (NP0137382)

MOL for NP0137382 (Calcium pantothenate)

3D MOL for NP0137382 (Calcium pantothenate)

3D SDF for NP0137382 (Calcium pantothenate)

3D-SDF for NP0137382 (Calcium pantothenate)

PDB for NP0137382 (Calcium pantothenate)

3D PDB for NP0137382 (Calcium pantothenate)

SMILES for NP0137382 (Calcium pantothenate)

INCHI for NP0137382 (Calcium pantothenate)

Structure for NP0137382 (Calcium pantothenate)

3D Structure for NP0137382 (Calcium pantothenate)