Structure #1
  Mrv0541 02241222282D          

 50 49  0  0  0  0            999 V2000
   27.5308  -20.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2453  -20.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3874  -20.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9611  -20.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2466  -20.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5321  -20.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8177  -20.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1032  -20.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3887  -20.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6743  -20.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9598  -20.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8164  -20.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1019  -20.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6756  -20.7470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.3900  -20.3345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.1045  -20.7470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.8190  -20.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6729  -20.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3900  -19.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1044  -23.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.5334  -20.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3899  -23.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6755  -23.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9572  -23.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6716  -23.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3861  -23.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1006  -23.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8150  -23.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5295  -23.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2440  -23.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9585  -23.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6729  -23.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3874  -23.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1019  -23.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8163  -23.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5308  -23.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2453  -23.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9598  -23.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6742  -23.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3887  -23.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1032  -23.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8176  -23.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5321  -23.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2466  -23.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9610  -23.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3899  -24.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2427  -23.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6756  -21.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5283  -23.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8138  -23.5315    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
 14 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00624

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H89NO5/c1-2-3-4-5-6-7-8-22-25-28-31-34-37-42(48)44(50)41(40-47)45-43(49)38-35-32-29-26-23-20-18-16-14-12-10-9-11-13-15-17-19-21-24-27-30-33-36-39-46/h41-42,44,46-48,50H,2-40H2,1H3,(H,45,49)/t41-,42+,44-/m0/s1

> <INCHI_KEY>
COPMYEMNKJZCGO-KZRDWULCSA-N

> <FORMULA>
C44H89NO5

> <MOLECULAR_WEIGHT>
712.1812

> <EXACT_MASS>
711.674074963

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
97.09304102114979

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.44

> <JCHEM_LOGP>
13.005473766666668

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.4413560488785

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.262014760738879

> <JCHEM_PKA_STRONGEST_BASIC>
0.03356159303818973

> <JCHEM_POLAR_SURFACE_AREA>
110.02000000000001

> <JCHEM_REFRACTIVITY>
214.11329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.39e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00624

> <GENERIC_NAME>
N-(26-Hydroxyhexacosanyl)phytosphingosine

> <SYNONYMS>
Cer(t18:0/26:0(2-OH)); cer3_26; ceramide-3 (phytosphingosine:N-C26:2OH); N-(2-hydroxyhexacosanoyl)-4S-hydroxysphinganine; N-(2-hydroxyhexacosanoyl)-phytoceramide

$$$$