Mrv1572004261618572D          

 62 62  0  0  1  0            999 V2000
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   38.5814    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
   37.8670    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
   37.1525    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
   36.4380    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
   35.7235    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
   35.0091    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
   34.2946    4.1250    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
   33.5801    3.7125    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
   18.5762    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
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   32.8657    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
   32.1512    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
   31.4367    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
   30.7223    3.7125    0.0000 C   0  0  0  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
   30.0078    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    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
   24.2920    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
   25.0065    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    4.9500    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
   27.8644    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    7.4250    0.0000 C   0  0  2  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
   26.4354    7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.7210    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.7210    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.4354    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.4354    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0065    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    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
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 20 19  1  0  0  0  0
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 33 31  2  0  0  0  0
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 43 61  1  1  0  0  0
 44 62  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM039923

> <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)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H85NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,37-39,41-44,46-47,49-51H,3-30,32,34-36H2,1-2H3,(H,45,48)/b33-31+/t37?,38?,39-,41+,42+,43-,44-/m1/s1

> <INCHI_KEY>
DFELABABMXOKTD-ZMUNLSLSSA-N

> <FORMULA>
C44H85NO8

> <MOLECULAR_WEIGHT>
756.163

> <EXACT_MASS>
755.627518701

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
96.15087734151825

> <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]icosanimidic acid

> <ALOGPS_LOGP>
8.55

> <JCHEM_LOGP>
11.692398285000001

> <ALOGPS_LOGS>
-6.12

> <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>
217.11470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.67e-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]icosanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Galactosylceramide (d18:1/20:0)

$$$$