Mrv1652303262014162D          

 41 40  0  0  1  0            999 V2000
   18.0601  -15.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3850  -15.4345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7099  -14.9761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7352  -15.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682  -16.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9728  -16.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1437  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1437  -17.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2423  -14.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2839  -14.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4217  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1361  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8506  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5651  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2796  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9941  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7085  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4230  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1375  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8519  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5665  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2809  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9954  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186  -14.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9932  -15.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4293  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7148  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0003  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2858  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5713  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8568  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4279  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7134  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9990  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2844  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5700  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9914  -16.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  1  0  0  0
  8  7  2  0  0  0  0
  5  7  1  0  0  0  0
  9  3  1  6  0  0  0
  3 10  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
  3 23  1  0  0  0  0
 24 11  1  0  0  0  0
 25 24  1  0  0  0  0
 26  7  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 41 23  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0109592

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](O)(C(O)CCCCCCCCCCCCCC)[C@]([H])(CO)NC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)/t31-,32?,34-/m0/s1

> <INCHI_KEY>
IVBULNXGVIHEKN-AUOMWKRBSA-N

> <FORMULA>
C34H69NO4

> <MOLECULAR_WEIGHT>
555.916

> <EXACT_MASS>
555.522659701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
74.92578889180066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
9.996465733333334

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.441356048878095

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.262014760738769

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0449960787786359

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
166.1746

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109592

> <GENERIC_NAME>
Cer(t18:0/16:0)

$$$$