Mrv1572012291519292D          

 44 43  0  0  0  0            999 V2000
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  -12.3970   -1.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7346   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9775    1.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9775   -1.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3151    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3151   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5580    1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5580   -1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8955   -0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1385    1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1385   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760    0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4760   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7190    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7190   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0565   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8799   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0409   -0.3278    0.0000 C   0  0  1  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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 13 11  1  0  0  0  0
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 19 18  1  0  0  0  0
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 31 29  1  0  0  0  0
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 35 31  1  0  0  0  0
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 37 35  2  0  0  0  0
 38 32  1  0  0  0  0
 34 39  1  1  0  0  0
 35 40  1  4  0  0  0
 36 41  1  1  0  0  0
 33 42  1  6  0  0  0
 34 43  1  1  0  0  0
 36 44  1  6  0  0  0
M  END
> <DATABASE_ID>
YMDB16307

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)/t33-,34+,36-/m0/s1

> <INCHI_KEY>
IEZRNEGTKRQRFV-LFBNJJMOSA-N

> <FORMULA>
C36H73NO4

> <MOLECULAR_WEIGHT>
583.983

> <EXACT_MASS>
583.553959835

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
79.86918728120804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.24

> <JCHEM_LOGP>
11.705207190333333

> <ALOGPS_LOGS>
-6.70

> <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>
175.89830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB16307

> <GENERIC_NAME>
N-stearoylphytosphingosine

$$$$