Mrv1572004261620152D          

 44 43  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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   -6.4859   -5.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321   -5.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0750   -5.3291    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
    9.9804   -4.5096    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
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   -3.6469   -4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9845   -4.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5650   -4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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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 41 17  1  0  0  0  0
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 34 43  1  6  0  0  0
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M  END
> <DATABASE_ID>
CHEM040460

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,34-35,38-39H,3-16,19-33H2,1-2H3,(H,37,40)/b18-17+/t34-,35+/m0/s1

> <INCHI_KEY>
MJQIARGPQMNBGT-CJDDIQBSSA-N

> <FORMULA>
C36H71NO3

> <MOLECULAR_WEIGHT>
565.968

> <EXACT_MASS>
565.54339515

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
77.28795526601868

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-9-enimidic acid

> <ALOGPS_LOGP>
9.87

> <JCHEM_LOGP>
12.41818914066667

> <ALOGPS_LOGS>
-7.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.406730146686542

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.209069308853515

> <JCHEM_PKA_STRONGEST_BASIC>
3.242129608304631

> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001

> <JCHEM_REFRACTIVITY>
175.65340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.80e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-9-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cer(d18:0/18:1(9Z))

> <CAS>
34227-83-3

$$$$