Mrv1718009241813262D          

 42 41  0  0  0  0            999 V2000
    1.0718    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.8251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2149    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    1.2376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3582    0.8251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0728    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0726    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0726   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7870   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  1  5  1  0  0  0  0
  7  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8 11  1  1  0  0  0
  8  9  1  0  0  0  0
  9 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 24 41  1  0  0  0  0
  6 42  1  6  0  0  0
M  END
> <DATABASE_ID>
DB14705

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H73NO5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34(40)36(42)37-32(31-38)35(41)33(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h32-35,38-41H,3-31H2,1-2H3,(H,37,42)/t32-,33+,34?,35-/m0/s1

> <INCHI_KEY>
BBAFBDLICMHBNU-MFZOPHKMSA-N

> <FORMULA>
C36H73NO5

> <MOLECULAR_WEIGHT>
599.982

> <EXACT_MASS>
599.548874455

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
80.2713285136798

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.36

> <JCHEM_LOGP>
10.01453714266667

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.42438895494546

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.696305495085273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7917255790393964

> <JCHEM_POLAR_SURFACE_AREA>
110.02000000000001

> <JCHEM_REFRACTIVITY>
176.86880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14705

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ceramide AP

> <SYNONYMS>
Biomide 6; Ceramide 6; Ceramide 6 II; Ceramide VI; Cytomide VI; N-(2-hydroxyoctadecanoyl)-4-hydroxysphinganine; N-(2-hydroxyoctadecanoyl)-4R-hydroxysphinganine; N-(2-hydroxyoctadecanoyl)-hydroxysphinganine; N-(2-hydroxyoctadecanoyl)phytoceramide; N-(2-hydroxyoctadecanoyl)phytosphingosine; N-2-hydroxystearoyl-phytosphingosine; PHC-C 18:0/18:0; phytosphingosine-2-hydroxy-18:0

> <PRODUCTS>
Liquid

$$$$