Mrv1572004191602032D          

 17 15  0  0  1  0            999 V2000
   -1.7309    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  4  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
  7 14  1  1  0  0  0
 15  8  1  0  0  0  0
  7 17  1  1  0  0  0
M  CHG  2  13  -1  16   1
M  END
> <DATABASE_ID>
CHEM007519

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[H][C@](O)(C(O)=NCCC([O-])=O)C(C)(C)CO

> <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/p-1/t7-;/m0./s1

> <INCHI_KEY>
GQTHJBOWLPZUOI-FJXQXJEOSA-M

> <FORMULA>
C9H16NNaO5

> <MOLECULAR_WEIGHT>
241.219

> <EXACT_MASS>
241.0926169

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.40118266162668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3-{[(2R)-1,2,4-trihydroxy-3,3-dimethylbutylidene]amino}propanoate

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-1.893423019848576

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.412336639712293

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.371316450422636

> <JCHEM_PKA_STRONGEST_BASIC>
5.083321487382756

> <JCHEM_POLAR_SURFACE_AREA>
113.18

> <JCHEM_REFRACTIVITY>
62.8699

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-{[(2R)-1,2,4-trihydroxy-3,3-dimethylbutylidene]amino}propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
SODIUM PANTOTHENATE

> <CAS>
867-81-2

> <SYNONYMS>
Pancal; sodium 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate

$$$$