Mrv1718007061818202D          

 25 24  0  0  0  0            999 V2000
    0.7134   -0.2518    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.7833    2.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -1.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    0.9863    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2937   -3.4973    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6716    0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -3.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    2.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    3.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564    2.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -2.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    2.4270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0559   -2.0494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3636    1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    2.6928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8603   -1.7836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2870    2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  2  1  1  0  0  0
  2 20  1  0  0  0  0
 15  3  1  1  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
 22 10  1  6  0  0  0
 23 11  1  6  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
> <DATABASE_ID>
DB14483

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C6H8O6.Ca/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>
BLORRZQTHNGFTI-ZZMNMWMASA-L

> <FORMULA>
C12H14CaO12

> <MOLECULAR_WEIGHT>
390.31

> <EXACT_MASS>
390.0111168

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
14.48445869745651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.9135588756666668

> <ALOGPS_LOGS>
-1.39

> <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>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(vitamin-C)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14483

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002425

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Calcium ascorbate

> <SYNONYMS>
Ascorbic acid calcium salt; Calcium ascorbate; Calcium ascorbate anhydrous; Calcium diascorbate; L-ascorbic acid, calcium salt (2:1)

> <PRODUCTS>
A/o-26 - Caplet; Aces Caplet; Aces Tab; Acti-MN + B1 + C Caplet; Acti-megascorb Crystals Pwr; Adrien Gagnon Formule A-C-E + Selenium; Am Caps; Ascorbate C-500; Astral C Tab; B.E.T. Complex; B.G. Plus Formula; Body Rox; Buffered Vitamin C 1000mg; C-1000 Plus Zinc & Potassium; C-crystals With Calcium; Calcium Ascorbate 1000 Mg - Tablet; Calcium Ascorbate 1000mg; Calcium Ascorbate Cap 850mg; Calcium Ascorbate Crystals 1250mg/0.25tsp; Calcium Ascorbate Crystals Vitamin C 1gm/ml; Calcium Ascorbate Ctr Srt 450mg; Calcium Ascorbate Fcc; Calcium Ascorbate Powder; Calcium Ascorbate Pwr; Calcium Ascorbate Pwr 1.3gm/1.25ml; Calcium Ascorbate Tab 500mg; Calcium Ascorbate Tab 550mg; Cavan One; Chela Iron Plus C,b Complex; Chela-manganese 50 Plus; Chewable Vitamin C Tab 250mg; Corvite 150; Corvite FE; Defense Caplets; Dual Mix; E.S.T. Complex; Energy 80 Prolonged Release Tab; Envive; Ester - C; Ester C; Ester C 1000mg; Ester C 500 Tab; Ester C Calcium Ascorbate Cap; Ester C Capsule; Ester C Powder; Ester C Tab Chewable; Ester C Vitamin C and Calcium Pws; Ester-C; Ester-C (1000 Mg); Ester-C 500; Ester-C 500 mg; Ester-C 500mg; Ester-C 600 mg; Ester-C 787mg; Ester-C Calcium Ascor Tab; Ester-C Calcium Ascorbate Capsules; Ester-C Calcium Ascorbate Tab; Ester-C Calcium Ascorbate Tablets; Ester-C Powder; Ester-C Tablet; Ester-C Vitamin C With Calcium; Ester-C With Non-medicinal Bioflavonoids, Quercetin, and Grape Seed Extract; Extra C 500; Fem Time Tab; Ferrex 150 Forte Plus; Flex Capsules; Folcaps Care One; Folcaps Omega-3; Folic Acid Plus; For-2; Formula F L W; Formula Hh; Formula Osg; G.A.S. Complex; Hi-potent-C - Cap; Iron Aspartate Glycinate and Polysaccharide Complex, Ascorbic Calcium, Vitamin B12, Folic Acid, Calcium Threonate and Succinic Acid; Iron Aspartate, Glycinate, Ascorbic Calcium, Vitamin B12, Calcium Threonate and Succinic Acid; Iron Fumarate and Aspartate, Glycinate, Ascorbic Calcium, Vitamin B12, Folic Acid, Calcium Threonate and Succinic Acid; L.I.P. Complex; Leritone Junior; Longevit-E - Capsule; Maintain Multiple Vitamin & Minerals; Maxine Vitamin and Mineral Supplement; Mega Capsules; Men's Multi Master Formula; Multi Flow Tablets; Multi Pro; N.E.U. Complex; N.U.T. Complex; Nestabs ONE; Neutral C + Coenzyme Q10 - Cap; Neutral C + Coenzyme Q10 Plus Vitamins & Minerals; Neutral C With Echinacea & Lemon Bioflavonoids - Cap; Now Ester-C 1000; Now Ester-C Caps; Now Ester-C Complex; Now Ester-C Powder; OB Complete 400; OB Complete DHA; OB Complete Petite; Obstetrix ONE; Obtrex One; Opti-manganese + B1 + C Caplet; Osteo Formula; P.R.O. Complex; PM Caps; Prenatal Vi-min; PrimaCare; Procosa II; Provida DHA; R.E.S. Complex; Release; Se-Care Chewable; Se-Care Conceive; Se-Natal 19 Chewable; Se-Vate 21/7; Softgel Vit.c 200mg From Ester-C Br.ca Asc.; Soin Solaire Complete SPF30; Super C Crystals W Calcium; Supplements De Vitamines Et Mineraux; Taron Forte; Timed Release Ester-C 1000mg; UltimateCare ONE NF; Usana Procosa Tablets; Vc II; Vitamin A C E W.niacinam.beta Car.and Min.; Vitamin C 1000mg From Ester-C Brand Ca Asc.; Vitamin C Calcium Pwr; Vitamin C Tab 500mg; Vitamin C and Calcium Tab; Vitamine C Cap 600mg; Vitamune; Vyo Cylate - Pwr; Vyqua; Women's Formula; Zinc With Vitamin C Lozenges; Zymain Tab

> <SALTS>
Calcium ascorbate dihydrate

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