Mrv0541 02241215142D          

 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>
FDB020074

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/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-UHFFFAOYSA-N

> <FORMULA>
C9H17NNaO5

> <MOLECULAR_WEIGHT>
242.2247

> <EXACT_MASS>
242.100442334

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.915824017302548

> <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>
12.685728183953426

> <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>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium DL-pantothenic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020074

> <GENERIC_NAME>
Pancal

$$$$