Mrv1652310031620122D          

 42 41  0  0  1  0            999 V2000
   31.3747   -2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001   -5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7122   -2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9551   -2.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4196   -5.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2927   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0820   -4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5356   -2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391   -5.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8732   -3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5015   -4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1161   -2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2586   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4537   -3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9210   -4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6966   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6781   -4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0342   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3405   -4.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2771   -3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0976   -4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6147   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7600   -4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8576   -3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5171   -4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1952   -3.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1796   -4.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4381   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4508   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3561   -4.1817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9366   -4.3457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7757   -4.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5991   -3.8539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0186   -3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7883   -5.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0313   -5.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8703   -4.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5044   -3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6937   -4.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8420   -3.5261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2615   -3.3622    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 16  1  0  0  0  0
 19 17  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
 31 30  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 31  1  0  0  0  0
 34 32  1  0  0  0  0
 31 35  1  6  0  0  0
 35 33  2  0  0  0  0
 36 30  1  0  0  0  0
 32 37  1  6  0  0  0
 33 38  1  4  0  0  0
 34 39  1  1  0  0  0
 31 40  1  6  0  0  0
 32 41  1  6  0  0  0
 34 42  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0010697

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](O)(CCCCCCCCCCCCCC)[C@@]([H])(O)[C@]([H])(CO)N=C(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-HSRBSRBISA-N

> <FORMULA>
C34H69NO4

> <MOLECULAR_WEIGHT>
555.929

> <EXACT_MASS>
555.522659706

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
74.32363556060747

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.85

> <JCHEM_LOGP>
10.816069860333334

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.447358522928397

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.090449998537554

> <JCHEM_PKA_STRONGEST_BASIC>
3.03413668353801

> <JCHEM_POLAR_SURFACE_AREA>
93.28000000000002

> <JCHEM_REFRACTIVITY>
166.69630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010697

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

$$$$