5353456
  Mrv0541 02231218442D          

 38 37  0  0  1  0            999 V2000
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   12.3674   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2267    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9412    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5122    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6557    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7977    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3701    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0832    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0847    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7991    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7963    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5136    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9398    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 32  2  0  0  0  0
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  4 32  1  0  0  0  0
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  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000790

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+

> <INCHI_KEY>
YDNKGFDKKRUKPY-ORIPQNMZSA-N

> <FORMULA>
C34H67NO3

> <MOLECULAR_WEIGHT>
537.9007

> <EXACT_MASS>
537.512095015

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
73.20051961112813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4E)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide

> <ALOGPS_LOGP>
9.49

> <JCHEM_LOGP>
10.865355143666667

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.235174526466391

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619749059447084

> <JCHEM_PKA_STRONGEST_BASIC>
0.019866689033367968

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
165.7757

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4E)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000790

> <GENERIC_NAME>
N-Palmitoylsphingosine

> <SYNONYMS>
D-erythro-C16-Ceramide; D-erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*,S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide

$$$$