Cer(d18:0/26:1(17Z))
  Mrv1652312181822102D          

 48 47  0  0  1  0            999 V2000
   11.5317    9.5814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2462    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9607    9.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5317    8.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8172    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8172   10.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3889    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2466    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8268    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8268    7.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1127    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3986    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6845    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9951    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4234    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1375    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4 22  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  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 12  1  0  0  0  0
 12 13  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 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011772

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC(O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,42-43,46-47H,3-16,19-41H2,1-2H3,(H,45,48)/b18-17-/t42-,43?/m0/s1

> <INCHI_KEY>
CTSPXOBSUIWAAB-CQRKYAKUSA-N

> <FORMULA>
C44H87NO3

> <MOLECULAR_WEIGHT>
678.184

> <EXACT_MASS>
677.668595665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
93.26821795335351

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(17Z)-N-[(2S)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide

> <ALOGPS_LOGP>
10.51

> <JCHEM_LOGP>
15.155134333666668

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.49219670204754

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.831978572938922

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0432563251212463

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
211.9397

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(17Z)-N-[(2S)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011772

> <GENERIC_NAME>
Cer(d18:0/26:1(17Z))

$$$$