Mrv1718004231811302D          

 35 32  0  0  0  0            999 V2000
   -5.5869    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724   -0.2251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1579    0.1873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4435   -0.2251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7290    0.1873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0145   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3013   -0.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724   -1.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    1.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -1.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    1.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -1.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.1873    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0145    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -0.1873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4435    0.2251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1579   -0.1873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8724    0.2251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5869   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -1.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    1.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -1.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    1.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3013    0.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -1.0123    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5856    0.5998    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
   -4.8724    0.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -0.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    0.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -0.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    0.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -0.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    0.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -0.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 14  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
  2 28  1  1  0  0  0
  3 29  1  6  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
 15 32  1  1  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 18 35  1  6  0  0  0
M  CHG  3  13  -1  26  -1  27   2
M  END
> <DATABASE_ID>
DB11141

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C6H12O7.Mn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1

> <INCHI_KEY>
OXHQNTSSPHKCPB-IYEMJOQQSA-L

> <FORMULA>
C12H22MnO14

> <MOLECULAR_WEIGHT>
445.232

> <EXACT_MASS>
445.038999

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
16.622220252937513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
manganese(2+) bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
141.28

> <JCHEM_REFRACTIVITY>
49.10809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
manganese(2+) bis(D-gluconate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11141

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Manganese gluconate

> <SYNONYMS>
Manganese D-gluconate; Manganese gluconate anhydrous; Manganese(II) gluconate

> <PRODUCTS>
Bacmin; Cal-mag Plus K, Mn and Zn Caplets; Children's Chew Multi & Min Tab; Chromease Tab; E 400iu W Selenium 100mcg; Gtf-vitamin-minerals & Pancreatin Tab; Gynedyn Tab; Iron Plus Manganese, B12, Folic Acid & C; Kenwood Liquid Supplement; Manganese (gluconate) 10 Mg Tablets; Manganese Caps 10mg; Men's Multi Master Formula; Multi Vitamin-mineral Formula; Multi-force for Adults Tab; Multi-force for Women Tab; Multivitamins and Minerals for Young Men; Multivitamins and Minerals for Young Women; Organic Minerals Tablet; Pro Enz Tab; Super 7 Vitamin and Mineral Supplement; Super Daily No 2; Swiss One Timed Release Tab; Vital Be-100; Vitamin E 400 Iu With Selenium, Vitamin C & Manganese; Wellness Formula; Women's Formula; Zymain Tab

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