NP-MRD: Showing NP-Card for (2S,2′R,3R,4E,8E)-N-2′-hydroxypentadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol (NP0004189)

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Record Information

Version

2.0

Created at

2020-12-09 01:40:49 UTC

Updated at

2021-07-15 16:48:29 UTC

NP-MRD ID

NP0004189

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2S,2′R,3R,4E,8E)-N-2′-hydroxypentadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol

Provided By

NPAtlas

Description

(2R)-N-[(2S,3R,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxypentadecanimidic acid belongs to the class of organic compounds known as long-chain ceramides. These are ceramides bearing a long chain fatty acid. (2S,2′R,3R,4E,8E)-N-2′-hydroxypentadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol is found in Panellus. Based on a literature review very few articles have been published on (2R)-N-[(2S,3R,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxypentadecanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117503D          

104103  0  0  0  0            999 V2000
  -11.8591    3.7305    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4636    3.1783    0.7138 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5858    2.0753    0.1528 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4583    0.9611    1.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5786   -0.1332    0.5891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1967    0.3362    0.2706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4200   -0.8398   -0.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0047   -0.4465   -0.6365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2335   -1.5596   -1.2192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0582   -2.7926   -0.4271 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.0371   -2.1897    0.9443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8635   -2.7189    0.2809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6426   -2.7302   -1.1635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4854   -3.3837   -1.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0255    0.7345    0.1301 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4657    1.1812   -0.0289 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7581   -3.8095    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7382   -2.8966   -2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

104103  0  0  0  0  0  0  0  0999 V2000
  -11.8591    3.7305    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4636    3.1783    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117503D          

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 39104  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004189

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H65NO4/c1-4-6-8-10-12-13-14-15-17-19-23-28-33(38)34(39)35-31(29-36)32(37)27-24-20-22-26-30(3)25-21-18-16-11-9-7-5-2/h24,26-27,31-33,36-38H,4-23,25,28-29H2,1-3H3,(H,35,39)/b27-24+,30-26+/t31-,32+,33+/m0/s1

> <INCHI_KEY>
KDJJIDJLVVZMJR-KUIYMZJFSA-N

> <FORMULA>
C34H65NO4

> <MOLECULAR_WEIGHT>
551.897

> <EXACT_MASS>
551.491359577

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
70.43419838677463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxypentadecanamide

> <ALOGPS_LOGP>
8.41

> <JCHEM_LOGP>
9.431160173

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.815402977487224

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.792677668300414

> <JCHEM_PKA_STRONGEST_BASIC>
-2.794369914404533

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
168.0655

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxypentadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 39104  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -11.859   3.731   1.980  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.464   3.178   0.714  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.586   2.075   0.153  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.458   0.961   1.159  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.579  -0.133   0.589  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.197   0.336   0.271  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.420  -0.840  -0.301  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.005  -0.447  -0.637  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.234  -1.560  -1.219  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.058  -2.793  -0.427  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.387  -2.725   0.867  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.037  -2.190   0.944  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.864  -2.719   0.281  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.643  -2.730  -1.163  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.485  -3.384  -1.996  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.336  -1.383  -1.738  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.865  -1.010  -2.811  0.00  0.00           O+0
HETATM   18  N   UNK     0      -1.445  -0.470  -1.110  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.148   0.831  -1.635  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.416   1.934  -0.646  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.123   3.188  -1.179  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.200   0.968  -2.266  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.356   0.097  -3.362  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.337   0.678  -1.334  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.959   1.592  -0.649  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.073   1.259   0.256  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.340  -0.243   0.219  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.455  -0.612   1.110  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.560  -1.269   0.668  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.569  -1.596  -0.780  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.623  -1.649   1.613  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.963  -1.047   1.413  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.577  -1.331   0.092  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.984  -0.748  -0.030  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.025   0.735   0.130  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.466   1.181  -0.029  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.396   0.568   0.985  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.790   1.112   0.669  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.844   2.601   0.763  0.00  0.00           C+0
HETATM   40  H   UNK     0     -12.064   3.077   2.835  0.00  0.00           H+0
HETATM   41  H   UNK     0     -12.345   4.723   2.200  0.00  0.00           H+0
HETATM   42  H   UNK     0     -10.767   3.887   1.878  0.00  0.00           H+0
HETATM   43  H   UNK     0     -13.476   2.780   0.922  0.00  0.00           H+0
HETATM   44  H   UNK     0     -12.596   3.973  -0.060  0.00  0.00           H+0
HETATM   45  H   UNK     0     -12.058   1.681  -0.775  0.00  0.00           H+0
HETATM   46  H   UNK     0     -10.617   2.526  -0.069  0.00  0.00           H+0
HETATM   47  H   UNK     0     -11.006   1.311   2.098  0.00  0.00           H+0
HETATM   48  H   UNK     0     -12.467   0.524   1.327  0.00  0.00           H+0
HETATM   49  H   UNK     0     -11.101  -0.561  -0.285  0.00  0.00           H+0
HETATM   50  H   UNK     0     -10.524  -0.957   1.359  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.735   0.780   1.152  0.00  0.00           H+0
HETATM   52  H   UNK     0      -9.269   1.083  -0.567  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.495  -1.725   0.368  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.921  -1.118  -1.250  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.504   0.087   0.195  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.106   0.340  -1.444  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.721  -1.825  -2.207  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.223  -1.185  -1.537  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.167  -3.135  -0.165  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.749  -3.672  -1.012  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.065  -2.313   1.688  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.310  -3.821   1.240  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.101  -1.033   0.807  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.772  -2.195   2.080  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.758  -3.809   0.630  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.949  -2.243   0.756  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.628  -3.277  -1.304  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.738  -2.897  -2.810  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.994  -0.805  -0.212  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.884   0.981  -2.487  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.446   1.924  -0.263  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.753   1.840   0.260  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.809   3.805  -0.475  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.386   1.980  -2.674  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.126  -0.847  -3.084  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.598  -0.388  -1.270  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.649   2.632  -0.745  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.994   1.845   0.087  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.737   1.554   1.294  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.522  -0.552  -0.834  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.428  -0.763   0.561  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.451  -0.378   2.172  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.636  -2.149  -1.074  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.369  -2.369  -0.972  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.768  -0.749  -1.447  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.716  -2.784   1.523  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.307  -1.517   2.677  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.661  -1.396   2.231  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.879   0.070   1.603  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.999  -0.804  -0.717  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.626  -2.388  -0.160  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.604  -1.296   0.702  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.315  -0.970  -1.076  0.00  0.00           H+0
HETATM   94  H   UNK     0       9.454   1.181  -0.711  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.675   1.119   1.093  0.00  0.00           H+0
HETATM   96  H   UNK     0      11.848   0.946  -1.059  0.00  0.00           H+0
HETATM   97  H   UNK     0      11.541   2.290   0.108  0.00  0.00           H+0
HETATM   98  H   UNK     0      12.139   0.880   2.003  0.00  0.00           H+0
HETATM   99  H   UNK     0      12.489  -0.533   0.871  0.00  0.00           H+0
HETATM  100  H   UNK     0      14.564   0.677   1.328  0.00  0.00           H+0
HETATM  101  H   UNK     0      14.032   0.835  -0.389  0.00  0.00           H+0
HETATM  102  H   UNK     0      14.930   2.888   0.860  0.00  0.00           H+0
HETATM  103  H   UNK     0      13.464   3.108  -0.150  0.00  0.00           H+0
HETATM  104  H   UNK     0      13.306   2.977   1.647  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   43   44                                             
CONECT    3    2    4   45   46                                             
CONECT    4    3    5   47   48                                             
CONECT    5    4    6   49   50                                             
CONECT    6    5    7   51   52                                             
CONECT    7    6    8   53   54                                             
CONECT    8    7    9   55   56                                             
CONECT    9    8   10   57   58                                             
CONECT   10    9   11   59   60                                             
CONECT   11   10   12   61   62                                             
CONECT   12   11   13   63   64                                             
CONECT   13   12   14   65   66                                             
CONECT   14   13   15   16   67                                             
CONECT   15   14   68                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   69                                                  
CONECT   19   18   20   22   70                                             
CONECT   20   19   21   71   72                                             
CONECT   21   20   73                                                       
CONECT   22   19   23   24   74                                             
CONECT   23   22   75                                                       
CONECT   24   22   25   76                                                  
CONECT   25   24   26   77                                                  
CONECT   26   25   27   78   79                                             
CONECT   27   26   28   80   81                                             
CONECT   28   27   29   82                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   83   84   85                                             
CONECT   31   29   32   86   87                                             
CONECT   32   31   33   88   89                                             
CONECT   33   32   34   90   91                                             
CONECT   34   33   35   92   93                                             
CONECT   35   34   36   94   95                                             
CONECT   36   35   37   96   97                                             
CONECT   37   36   38   98   99                                             
CONECT   38   37   39  100  101                                             
CONECT   39   38  102  103  104                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   35                                                            
CONECT   96   36                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   39                                                            
CONECT  104   39                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  206    0
END

RDKit          3D

104103  0  0  0  0  0  0  0  0999 V2000
  -11.8591    3.7305    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4636    3.1783    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5858    2.0753    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4583    0.9611    1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5786   -0.1332    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1967    0.3362    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4200   -0.8398   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0047   -0.4465   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2335   -1.5596   -1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0582   -2.7926   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3866   -2.7250    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371   -2.1897    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -2.7189    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -2.7302   -1.1635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4854   -3.3837   -1.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -1.3829   -1.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -1.0103   -2.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -0.4704   -1.1100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479    0.8307   -1.6351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4155    1.9343   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    3.1876   -1.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004    0.9680   -2.2664 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3556    0.0967   -3.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6784   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    1.5923   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    1.2592    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -0.2427    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4552   -0.6123    1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596   -1.2694    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -1.5963   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228   -1.6490    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9625   -1.0467    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5767   -1.3309    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9843   -0.7481   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0255    0.7345    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4657    1.1812   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3961    0.5681    0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7905    1.1124    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8436    2.6014    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0642    3.0771    2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3451    4.7228    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7666    3.8872    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4762    2.7804    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5962    3.9733   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0579    1.6813   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6173    2.5257   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0060    1.3114    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4670    0.5243    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1007   -0.5610   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5235   -0.9570    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7346    0.7803    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-N-[(2S,3R,8E)-1,3-Dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxypentadecanimidate	Generator

Chemical Formula

C₃₄H₆₅NO₄

Average Mass

551.8970 Da

Monoisotopic Mass

551.49136 Da

IUPAC Name

(2R)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxypentadecanamide

Traditional Name

(2R)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxypentadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)\C=C\CC\C=C(/C)CCCCCCCCC

InChI Identifier

InChI=1S/C34H65NO4/c1-4-6-8-10-12-13-14-15-17-19-23-28-33(38)34(39)35-31(29-36)32(37)27-24-20-22-26-30(3)25-21-18-16-11-9-7-5-2/h24,26-27,31-33,36-38H,4-23,25,28-29H2,1-3H3,(H,35,39)/b27-24+,30-26+/t31-,32+,33+/m0/s1

InChI Key

KDJJIDJLVVZMJR-KUIYMZJFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Panellus	NPAtlas	12036031

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain ceramides. These are ceramides bearing a long chain fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Long-chain ceramides

Alternative Parents

Substituents

Long-chain ceramide
Fatty amide
Monosaccharide
Fatty acyl
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Organonitrogen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.41	ALOGPS
logP	9.43	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	12.79	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.79 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	168.07 m³·mol⁻¹	ChemAxon
Polarizability	70.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007901

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9170426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10995231

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (2S,2′R,3R,4E,8E)-N-2′-hydroxypentadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol (NP0004189)

MOL for NP0004189 ((2S,2′R,3R,4E,8E)-N-2′-hydroxypentadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

3D MOL for NP0004189 ((2S,2′R,3R,4E,8E)-N-2′-hydroxypentadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

3D SDF for NP0004189 ((2S,2′R,3R,4E,8E)-N-2′-hydroxypentadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

3D-SDF for NP0004189 ((2S,2′R,3R,4E,8E)-N-2′-hydroxypentadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

PDB for NP0004189 ((2S,2′R,3R,4E,8E)-N-2′-hydroxypentadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

3D PDB for NP0004189 ((2S,2′R,3R,4E,8E)-N-2′-hydroxypentadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

SMILES for NP0004189 ((2S,2′R,3R,4E,8E)-N-2′-hydroxypentadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

INCHI for NP0004189 ((2S,2′R,3R,4E,8E)-N-2′-hydroxypentadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

Structure for NP0004189 ((2S,2′R,3R,4E,8E)-N-2′-hydroxypentadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

3D Structure for NP0004189 ((2S,2′R,3R,4E,8E)-N-2′-hydroxypentadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)