Mrv1572004261620152D          

 48 47  0  0  1  0            999 V2000
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   -9.3249   -5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6175   -7.2960    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
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   -7.2430   -4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8235   -4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0664   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8194   -4.1817    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
   12.0623   -3.8539    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
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    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
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    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
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    3.5453   -4.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6301   -2.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 13 11  1  0  0  0  0
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 38 47  1  6  0  0  0
 39 48  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040463

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,38-39,42-43H,3-16,19-37H2,1-2H3,(H,41,44)/b18-17+/t38-,39+/m0/s1

> <INCHI_KEY>
AOHMXFJFQLUIJL-JRHFOYQDSA-N

> <FORMULA>
C40H79NO3

> <MOLECULAR_WEIGHT>
622.076

> <EXACT_MASS>
621.605995408

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
85.0713130074329

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13E)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docos-13-enimidic acid

> <ALOGPS_LOGP>
10.30

> <JCHEM_LOGP>
14.196463800666667

> <ALOGPS_LOGS>
-7.21

> <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>
194.05740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(13E)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docos-13-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cer(d18:0/22:1(13Z))

$$$$