Structure #1
  Mrv0541 02241222282D          

 47 46  0  0  0  0            999 V2000
   18.9847  -14.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6992  -14.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8413  -14.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4150  -14.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7005  -14.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9860  -14.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2716  -14.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5571  -14.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8426  -14.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1282  -14.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4137  -14.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2703  -14.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5558  -14.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1295  -14.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8439  -14.4957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.5584  -14.9082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.2729  -14.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1268  -14.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8439  -13.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5583  -15.7334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9873  -14.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8438  -16.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1294  -15.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4111  -15.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1255  -16.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8400  -15.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5545  -16.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2689  -15.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9834  -16.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6979  -15.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4124  -16.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1268  -15.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8413  -16.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5558  -15.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2702  -16.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9847  -15.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6992  -16.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4137  -15.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1281  -16.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8426  -15.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5571  -16.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2715  -15.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9860  -16.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7005  -15.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4149  -16.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8438  -16.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966  -16.1459    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
M  END
> <DATABASE_ID>
YMDB00620

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H85NO4/c1-2-3-4-5-6-7-8-18-21-24-27-30-33-36-41(46)40(39-45)43-42(47)37-34-31-28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29-32-35-38-44/h40-41,44-46H,2-39H2,1H3,(H,43,47)/t40-,41+/m0/s1

> <INCHI_KEY>
ZQGNZSWBCQGWAO-WVILEFPPSA-N

> <FORMULA>
C42H85NO4

> <MOLECULAR_WEIGHT>
668.1286

> <EXACT_MASS>
667.647860213

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
91.79603298742173

> <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]-24-hydroxytetracosanamide

> <ALOGPS_LOGP>
9.79

> <JCHEM_LOGP>
13.191240043666667

> <ALOGPS_LOGS>
-7.20

> <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>
203.54979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-24-hydroxytetracosanamide

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00620

> <GENERIC_NAME>
N-(24-hydroxytetracosanoyl)sphinganine

> <SYNONYMS>
cer2'_24; ceramide-2' (sphinganine:N-C24:2OH); N-(2-hydroxytetracosanyl)-dihydrosphingosine

$$$$