Mrv1652305231920032D          

 52 52  0  0  1  0            999 V2000
   12.5594  -16.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9884  -16.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7015  -15.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5594  -18.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7015  -18.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305  -19.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305  -16.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7028  -14.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2739  -14.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9884  -15.8022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2739  -15.3897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5594  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7028  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1318  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8462  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5607  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2751  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9896  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7040  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8462   -8.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8462   -9.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4185  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5607   -7.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1318   -9.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1329  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5607   -7.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1318  -10.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8474  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2751   -6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173  -10.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5619  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2751   -5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173  -11.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2763  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9896   -5.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7028  -12.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9907  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9896   -4.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7028  -12.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7053  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7040   -4.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7015  -16.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9884  -13.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4197  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7040   -3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8449  -17.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4161  -17.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8449  -17.8646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4161  -17.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1305  -18.2772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9884  -14.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
 47  1  1  1  0  0  0
 10  2  1  6  0  0  0
  3 43  1  0  0  0  0
 49  4  1  6  0  0  0
 50  5  1  6  0  0  0
 51  6  1  1  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 52  2  0  0  0  0
 11  9  1  6  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  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 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 48 43  1  1  0  0  0
 44 52  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022233

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H85NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(47)44-36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)37(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-38,40-43,45-46,48-50H,3-35H2,1-2H3,(H,44,47)/t36-,37-,38+,40+,41-,42+,43+/m0/s1

> <INCHI_KEY>
SYMIJCRAJBNLEL-YPQBUIQASA-N

> <FORMULA>
C43H85NO8

> <MOLECULAR_WEIGHT>
744.1369

> <EXACT_MASS>
743.627518701

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
95.72465997273954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]octadecanamide

> <ALOGPS_LOGP>
8.25

> <JCHEM_LOGP>
10.634239689666668

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.071169926754877

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.191471743671366

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0432406014040918

> <JCHEM_POLAR_SURFACE_AREA>
148.71

> <JCHEM_REFRACTIVITY>
211.0294

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]octadecanamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022233

> <GENERIC_NAME>
N-Glycoloylganglioside GM2

$$$$