Mrv1652305221920432D          

 52 53  0  0  0  0            999 V2000
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   -0.3847    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5281   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3298   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4732    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5448    2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6882    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027    1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303   -0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2593    2.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737    1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5448   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5448   -2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2593   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737   -2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6882    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2593    1.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6882    2.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1171    1.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303    0.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8303   -2.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2593   -3.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6882   -2.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2593   -0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6882   -0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
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 26 12  1  0  0  0  0
 26 14  1  0  0  0  0
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 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 33  1  0  0  0  0
 47 35  1  0  0  0  0
 48 36  1  0  0  0  0
 49 37  1  0  0  0  0
 50 38  1  0  0  0  0
 51 34  1  0  0  0  0
 51 40  1  0  0  0  0
 52 39  1  0  0  0  0
 52 40  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019860

> <DATABASE_NAME>
foodb

> <SMILES>
CC(O)=NC(C=O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO.CC(O)=NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/2C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14;1-5(19)15-6(2-16)9(21)13(7(20)3-17)26-14-12(24)11(23)10(22)8(4-18)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18);2,6-14,17-18,20-24H,3-4H2,1H3,(H,15,19)

> <INCHI_KEY>
DWPBOAJUXRQZDI-UHFFFAOYSA-N

> <FORMULA>
C28H50N2O22

> <MOLECULAR_WEIGHT>
766.6968

> <EXACT_MASS>
766.285521294

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
36.365392595746535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3,5,6-trihydroxy-1-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl)ethanimidic acid; N-[2,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidic acid

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-4.171805930333334

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.606852030637393

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.523849341220251

> <JCHEM_PKA_STRONGEST_BASIC>
1.3547724378160133

> <JCHEM_POLAR_SURFACE_AREA>
201.88999999999996

> <JCHEM_REFRACTIVITY>
79.95970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3,5,6-trihydroxy-1-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl)ethanimidic acid; N-[2,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019860

> <GENERIC_NAME>
N-Acetyllactosamine

$$$$