Mrv1718007061818282D          

 27 26  0  0  0  0            999 V2000
    3.9380    0.4906    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   -2.8697   -0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -1.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -1.2815    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8038    0.1643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2156   -0.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    0.4394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0260    1.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866    0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047    0.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380    0.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -1.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -1.2815    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8038    0.1643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2156   -0.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    0.4394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0260    1.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866    0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047    0.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380    0.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  3   1   2   5  -1  18  -1
M  END
> <DATABASE_ID>
DB14485

> <DATABASE_NAME>
drugbank

> <SMILES>
[Zn++].[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO.[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/2C6H8O6.Zn/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5+;/m00./s1

> <INCHI_KEY>
WWRJFSIRMWUMAE-ZZMNMWMASA-L

> <FORMULA>
C12H14O12Zn

> <MOLECULAR_WEIGHT>
415.61

> <EXACT_MASS>
413.977668

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
14.57794282643259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate)

> <ALOGPS_LOGP>
-1.61

> <JCHEM_LOGP>
-1.9135588756666668

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.194691755527732

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359917400580226

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979728932431362

> <JCHEM_POLAR_SURFACE_AREA>
110.05000000000001

> <JCHEM_REFRACTIVITY>
47.58240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) bis(vitamin-C)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14485

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002424

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Zinc ascorbate

> <SYNONYMS>
(-)-ascorbic acid, zinc salt; L-ascorbic acid, zinc salt; L-ascorbic acid, zinc salt (2:1)

> <PRODUCTS>
C-1000 Plus Zinc & Potassium; EnBrace HR; EnLyte; Enl; PramLyte

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