Mrv1572004261618572D          

 60 60  0  0  1  0            999 V2000
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8631    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8631    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8631    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5775    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5775    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  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
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 31  1  0  0  0  0
 36 35  1  0  0  0  0
 37 33  1  1  0  0  0
 38 32  1  0  0  0  0
 39 37  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 35  1  4  0  0  0
 43 38  2  0  0  0  0
 44 33  1  0  0  0  0
 45 36  1  0  0  0  0
 46 38  1  0  0  0  0
 39 47  1  1  0  0  0
 40 48  1  6  0  0  0
 41 49  1  6  0  0  0
 50 34  1  0  0  0  0
 42 50  1  1  0  0  0
 51 37  1  0  0  0  0
 51 42  1  0  0  0  0
 52 29  1  0  0  0  0
 53 31  1  0  0  0  0
 54 35  1  0  0  0  0
 55 36  1  0  0  0  0
 37 56  1  6  0  0  0
 39 57  1  6  0  0  0
 40 58  1  6  0  0  0
 41 59  1  1  0  0  0
 42 60  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM039922

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCCCCCCC)=C(\[H])C([H])(O)C([H])(CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29+/t35?,36?,37-,39+,40+,41-,42-/m1/s1

> <INCHI_KEY>
YMYQEDCYNANIPI-XYZIHZGLSA-N

> <FORMULA>
C42H81NO8

> <MOLECULAR_WEIGHT>
728.109

> <EXACT_MASS>
727.596218572

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
91.83771534010424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4E)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]octadecanimidic acid

> <ALOGPS_LOGP>
8.12

> <JCHEM_LOGP>
10.803260955

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20613392405592

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.813854553241642

> <JCHEM_PKA_STRONGEST_BASIC>
2.7207933676967873

> <JCHEM_POLAR_SURFACE_AREA>
152.2

> <JCHEM_REFRACTIVITY>
207.91270000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4E)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]octadecanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Galactosylceramide (d18:1/18:0)

$$$$