Mrv1652306231722452D          

 57 60  0  0  1  0            999 V2000
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    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  6 11  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
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 27 51  1  6  0  0  0
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  9 55  1  6  0  0  0
  8 56  1  1  0  0  0
  7 57  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13621

> <DATABASE_NAME>
drugbank

> <SMILES>
OCOC(=O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4C(=O)OCO)O[C@@H]3C(=O)OCO)O[C@@H]2C(=O)OCO)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O29/c29-1-47-22(43)17-6(34)5(33)11(39)26(55-17)53-15-8(36)13(41)28(57-19(15)24(45)49-3-31)54-16-9(37)12(40)27(56-20(16)25(46)50-4-32)52-14-7(35)10(38)21(42)51-18(14)23(44)48-2-30/h5-21,26-42H,1-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21-,26-,27-,28-/m0/s1

> <INCHI_KEY>
PGQMFCVZFGJVNB-LRVJTQDXSA-N

> <FORMULA>
C28H42O29

> <MOLECULAR_WEIGHT>
842.615

> <EXACT_MASS>
842.181175332

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.56902979842354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydroxymethyl (2S,3R,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-6-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[(hydroxymethoxy)carbonyl]-6-{[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-[(hydroxymethoxy)carbonyl]oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-[(hydroxymethoxy)carbonyl]oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-8.700376057666666

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.844438739313588

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.179913257916258

> <JCHEM_PKA_STRONGEST_BASIC>
-3.69881037132998

> <JCHEM_POLAR_SURFACE_AREA>
453.0300000000001

> <JCHEM_REFRACTIVITY>
156.1165000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxymethyl (2S,3R,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-6-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[(hydroxymethoxy)carbonyl]-6-{[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-[(hydroxymethoxy)carbonyl]oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-[(hydroxymethoxy)carbonyl]oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13621

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetragalacturonic acid hydroxymethylester

$$$$