Mrv0541 02231218592D          

 27 29  0  0  1  0            999 V2000
    8.6657  -15.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657  -16.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3802  -16.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0947  -16.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0947  -15.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3802  -14.9031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8091  -16.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954  -17.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7023  -17.5451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1148  -16.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5628  -16.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9354  -16.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7343  -15.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379  -18.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5530  -18.9662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7325  -18.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2476  -19.5475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5831  -20.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4036  -20.3874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8885  -19.7199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7090  -19.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392  -21.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4271  -19.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0982  -20.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0915  -18.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9421  -20.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3735  -19.0525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  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
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  6  0  0  0
 19 22  1  1  0  0  0
 17 23  1  1  0  0  0
 18 24  1  6  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 15 27  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022490

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(O[C@@H]2CC(N(C)C2=O)C2=CC=CN=C2)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/t8?,9-,10+,11+,12-,13+,16-/m1/s1

> <INCHI_KEY>
WALNNKZUGHYSCT-QBYCBOKUSA-N

> <FORMULA>
C16H20N2O8

> <MOLECULAR_WEIGHT>
368.3386

> <EXACT_MASS>
368.121965626

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
35.294882038769614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(3R)-1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.288512647477155

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.226886899472197

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2272433205673607

> <JCHEM_PKA_STRONGEST_BASIC>
4.800834381183043

> <JCHEM_POLAR_SURFACE_AREA>
149.65

> <JCHEM_REFRACTIVITY>
83.00979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(3R)-1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022490

> <GENERIC_NAME>
trans-3-Hydroxycotinine glucuronide

$$$$