Structure #1
  Mrv0541 02241222282D          

 49 48  0  0  0  0            999 V2000
   27.7135  -17.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4280  -17.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5701  -17.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1438  -17.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4293  -17.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7148  -17.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0004  -17.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2859  -17.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5714  -17.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8570  -17.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1425  -17.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9991  -17.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2846  -17.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.5727  -17.5055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.2872  -17.9180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.0017  -17.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8556  -17.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5727  -16.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2871  -18.7432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7161  -17.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5726  -19.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8582  -18.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1399  -18.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8543  -19.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5688  -18.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2833  -19.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9977  -18.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7122  -19.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4267  -18.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1412  -19.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8556  -18.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5701  -19.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2846  -18.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9990  -19.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7135  -18.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4280  -19.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1425  -18.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8569  -19.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5714  -18.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2859  -19.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0003  -18.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7148  -19.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4293  -18.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1437  -19.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5726  -19.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4254  -19.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7109  -18.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9964  -19.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  1 12  1  0  0  0  0
 13  3  1  0  0  0  0
 12 13  1  0  0  0  0
 14  4  1  0  0  0  0
 15 14  1  0  0  0  0
 15 19  1  1  0  0  0
 15 16  1  0  0  0  0
 16 20  1  6  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 45 23  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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 22 46  2  0  0  0  0
 24 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00622

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C44H89NO4/c1-2-3-4-5-6-7-8-20-23-26-29-32-35-38-43(48)42(41-47)45-44(49)39-36-33-30-27-24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-28-31-34-37-40-46/h42-43,46-48H,2-41H2,1H3,(H,45,49)/t42-,43+/m0/s1

> <INCHI_KEY>
XZMFWWLYDZUCKQ-WZYYJWNZSA-N

> <FORMULA>
C44H89NO4

> <MOLECULAR_WEIGHT>
696.1818

> <EXACT_MASS>
695.679160341

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.1141747812356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-26-hydroxyhexacosanamide

> <ALOGPS_LOGP>
9.94

> <JCHEM_LOGP>
14.08037737366667

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.492196702047824

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.831978572939391

> <JCHEM_PKA_STRONGEST_BASIC>
0.037754875836708

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
212.75179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-26-hydroxyhexacosanamide

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00622

> <GENERIC_NAME>
N-(26-hydroxyhexacosanoyl)sphinganine

> <SYNONYMS>
cer2'_26; ceramide-2' (sphinganine:N-C26:2OH); N-(2-hydroxytetracosanyl)-dihydrosphingosine

$$$$