Mrv1652305221919592D          

 42 41  0  0  0  0            999 V2000
   -1.0810   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913   -0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665    1.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.3487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -0.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -1.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    0.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -1.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    1.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    1.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    0.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3784   -2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0928   -0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3784   -1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3784    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5205    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2349   -0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9494    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5218   -0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -0.8643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915    0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0928   -0.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3784    1.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5205    1.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9494    1.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2362    0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5218   -0.8643    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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 12  7  1  4  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21  9  1  0  0  0  0
 21 11  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 27  1  0  0  0  0
 33 25  2  0  0  0  0
 33 29  1  4  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 27  2  0  0  0  0
 38 28  1  0  0  0  0
 39 30  1  0  0  0  0
 40 31  1  0  0  0  0
 41 32  1  0  0  0  0
 42 32  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB001209

> <DATABASE_NAME>
foodb

> <SMILES>
CC(O)=NC(C(O)CC(=O)C(O)=O)C(O)C(O)C(O)CO.CC(O)=NC1C(O)CC(O)(OC1C(O)C(O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13;1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19);5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)

> <INCHI_KEY>
RRGVAHSGXJFVRN-UHFFFAOYSA-N

> <FORMULA>
C22H38N2O18

> <MOLECULAR_WEIGHT>
618.5397

> <EXACT_MASS>
618.211962422

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
27.856659086857107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid; 4,6,7,8,9-pentahydroxy-5-[(1-hydroxyethylidene)amino]-2-oxononanoic acid

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-3.114727239269535

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.675319064267648

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0206585777382724

> <JCHEM_PKA_STRONGEST_BASIC>
2.0937519590170544

> <JCHEM_POLAR_SURFACE_AREA>
180.26999999999998

> <JCHEM_REFRACTIVITY>
64.3031

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid; 4,6,7,8,9-pentahydroxy-5-[(1-hydroxyethylidene)amino]-2-oxononanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001209

> <GENERIC_NAME>
N-Acetylneuraminic acid

$$$$