Mrv0541 02241221052D          

 15 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    0.2292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6583    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.4833    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.4833    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
M  CHG  3   1   2  11  -1  13  -1
M  END
> <DATABASE_ID>
CHEM007869

> <DATABASE_NAME>
chemdb

> <SMILES>
[Zn++].[O-]S([O-])(=O)=O.CSCCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2S.H2O4S.Zn/c1-9-3-2-4(6)5(7)8;1-5(2,3)4;/h4H,2-3,6H2,1H3,(H,7,8);(H2,1,2,3,4);/q;;+2/p-2

> <INCHI_KEY>
ROUREIAZUKQVBD-UHFFFAOYSA-L

> <FORMULA>
C5H11NO6S2Zn

> <MOLECULAR_WEIGHT>
310.683

> <EXACT_MASS>
308.931925047

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.58100634138393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) ion 2-amino-4-(methylsulfanyl)butanoic acid sulfate

> <JCHEM_LOGP>
-2.189326616871282

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5319210041042344

> <JCHEM_PKA_STRONGEST_BASIC>
9.502323343916569

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
37.586000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion methionine sulfate

> <JCHEM_VEBER_RULE>
0

> <NAME>
ZINC METHIONINE SULFATE

> <CAS>
56329-42-1

$$$$