Mrv1572004261620162D          

 50 49  0  0  1  0            999 V2000
   16.8887   -8.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3249   -5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7940   -7.4600    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
   16.0370   -7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9054   -5.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9423   -6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430   -4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1853   -5.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -5.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0906   -5.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235   -4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3336   -4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2389   -4.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4819   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3872   -2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6301   -2.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9677   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2106   -2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5482   -3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7911   -2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1287   -3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469   -4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3716   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -4.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7092   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274   -4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9521   -3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326   -3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -4.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702   -3.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -4.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -4.1817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2741   -3.8539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4507   -4.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -5.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453   -4.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8194   -4.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0497   -2.3787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -4.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -3.5261    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 17  2  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
 24 23  1  0  0  0  0
 25 16  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
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 40 39  1  0  0  0  0
 41 37  1  0  0  0  0
 41 40  1  0  0  0  0
 42 38  1  0  0  0  0
 40 43  1  6  0  0  0
 43 42  2  0  0  0  0
 44 39  1  0  0  0  0
 41 45  1  1  0  0  0
 42 46  1  4  0  0  0
 47 17  1  0  0  0  0
 48 18  1  0  0  0  0
 40 49  1  6  0  0  0
 41 50  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040466

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCC(O)=N[C@@]([H])(CO)[C@]([H])(O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,40-41,44-45H,3-16,19-39H2,1-2H3,(H,43,46)/b18-17+/t40-,41+/m0/s1

> <INCHI_KEY>
YUULKFVZRXQHPM-CQHIIJBLSA-N

> <FORMULA>
C42H83NO3

> <MOLECULAR_WEIGHT>
650.13

> <EXACT_MASS>
649.637295537

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.18228287635495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15E)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enimidic acid

> <ALOGPS_LOGP>
10.44

> <JCHEM_LOGP>
15.085601130666667

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.40673014656397

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.194636121529904

> <JCHEM_PKA_STRONGEST_BASIC>
3.226463325800635

> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001

> <JCHEM_REFRACTIVITY>
203.25940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15E)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cer(d18:0/24:1(15Z))

$$$$