Chem Calcium D Pantothenate Molychem

Compound 374
  CheckMol                        TMF02:r0:m0
MF=C18H36CaN2O10 MW=480.57
 31 28  0  0  1               999 V2000
    0.0000   -0.0000   -0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   -8.8896   -2.1751   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014   -0.6620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6129    0.0946   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2136    0.0946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244   -0.6383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2254    1.6077   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5257   -0.6383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359    0.1182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8379    0.1182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2941   -1.9269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7810   -1.9269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473   -0.6147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1501   -0.6147   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592   -2.1042   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588    0.1419   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7005    2.3643   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6886    0.8748   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765    0.1419   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9772    0.1419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    0.8984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653   -1.3476   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2657    0.8984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522    0.1655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5542    0.1655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0104    2.2106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4973    2.2106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    0.9221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8427    0.9221   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.4352   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    0.1891   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  CHG  1   1   2
M  CHG  1  16  -1
M  CHG  1  31  -1
M  END

Calcium-D-Pantothenate

₹ 0.00 0.00

Chemical Name - Calcium-D-Pantothenate
Mol Weight - 218.228
Smiles - CC(C)(CO)[C@@H](C(NCCC([O-])=O)=O)O.CC(C)(CO)[C@@H](C(NCCC([O-])=O)=O)O.[Ca+2]

Property Name	Property Value
Mol Name	Calcium-D-Pantothenate
Molweight	218.228
Monoisotopic Mass	218.102849
Clogp	-3.0926
Clogs	-0.467
H Acceptors	6
H Donors	3
Total Surface Area	169.4
Relative Psa	0.46057
Polar Surface Area	109.69
Druglikeness	-16.778
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.66667
Molecular Flexibility	0.77507
Molecular Complexity	0.50791
Fragments	3
Non H Atoms	15
Non Ch Atoms	6
Electronegative Atoms	6
Stereo Centers	1
Rotatable Bonds	6
Sp3 Atoms	10
Symmetric Atoms	1
Amides	1
Acidic Oxygens	1
Smiles	CC(C)(CO)[C@@H](C(NCCC([O-])=O)=O)O.CC(C)(CO)[C@@H](C(NCCC([O-])=O)=O)O.[Ca+2]
InChIKey	InChI=1S/2C9H17NO5.Ca/c21-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h27,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m11./s1
InChI	FAPWYRCQGJNNSJ-CTWWJBIBSA-L

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Calcium-D-Pantothenate