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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:20:59 UTC

Update Date

2022-03-07 02:55:11 UTC

HMDB ID

HMDB0037105

Secondary Accession Numbers

HMDB37105

Metabolite Identification

Common Name

Armillaramide

Description

Armillaramide belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. Based on a literature review a significant number of articles have been published on Armillaramide.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241209502D          

 39 38  0  0  0  0            999 V2000
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   -5.6179   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  1  0  0  0  0
M  END

HMDB0037105
     RDKit          3D
Armillaramide
108107  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241209502D          

 39 38  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
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 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
M  END
> <DATABASE_ID>
HMDB0037105

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)

> <INCHI_KEY>
IVBULNXGVIHEKN-UHFFFAOYSA-N

> <FORMULA>
C34H69NO4

> <MOLECULAR_WEIGHT>
555.916

> <EXACT_MASS>
555.522659701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
74.05936459181606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,3,4-trihydroxyoctadecan-2-yl)hexadecanamide

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
9.996465733333334

> <ALOGPS_LOGS>
-6.64

> <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>
0.02944992997796647

> <JCHEM_POLAR_SURFACE_AREA>
89.78999999999999

> <JCHEM_REFRACTIVITY>
166.17459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3,4-trihydroxyoctadecan-2-yl)hexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037105
     RDKit          3D
Armillaramide
108107  0  0  0  0  0  0  0  0999 V2000
   13.8845   -2.0416    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3809   -2.7108   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791   -2.2964   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8690   -2.6326   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8337   -2.0798    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711   -2.3295    1.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3518   -1.8842    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7299   -2.6659    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944   -2.2572   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -1.0535   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    0.2931   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    0.7037    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    0.7344    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7152    4.1151    0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6700   -1.8811    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6217   -2.2625    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -3.1317   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9012   -1.1275   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776   -1.0609   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851    1.0749   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6144    0.5510   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243    0.1626    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 18 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 22 76  1  0
 23 77  1  0
 24 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 35 99  1  0
 36100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 39108  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -11.821  -0.826   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.487  -1.596   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.153  -0.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.819  -1.596   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.484  -0.826   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.150  -1.596   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.816  -0.826   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.482  -1.596   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.148  -0.826   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.186  -1.596   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.520  -0.826   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.854  -1.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.188  -0.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.522  -1.596   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.856  -0.826   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.191  -1.596   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.525  -0.826   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.859  -1.596   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.461  -3.084   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       9.525   0.713   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       8.191  -3.135   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.856   0.713   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.294   2.047   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.207   3.135   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.875   2.368   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.543   3.135   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.212   2.368   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.880   3.135   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.549   2.368   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.217   3.135   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.114   2.368   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.445   3.135   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.777   2.368   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.109   3.135   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.440   2.368   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.772   3.135   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.103   2.368   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.435   3.135   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.821   2.247   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   23                                                       
CONECT   21   16                                                            
CONECT   22   15                                                            
CONECT   23   20   24   39                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   23                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END

COMPND    HMDB0037105
HETATM    1  C1  UNL     1      13.884  -2.042   0.635  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.381  -2.711  -0.592  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.079  -2.296  -1.107  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.869  -2.633  -0.297  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.834  -2.080   1.040  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.671  -2.330   1.952  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.352  -1.884   1.429  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.730  -2.666   0.372  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.494  -2.257  -0.296  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.354  -1.053  -1.099  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.547   0.293  -0.519  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.670   0.704   0.585  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.211   0.734   0.172  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.002   1.711  -0.938  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.606   1.874  -1.394  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.699   2.377  -0.363  1.00  0.00           C  
HETATM   17  O1  UNL     1       2.012   2.382   0.839  1.00  0.00           O  
HETATM   18  N1  UNL     1       0.415   2.887  -0.696  1.00  0.00           N  
HETATM   19  C17 UNL     1      -0.539   3.392   0.266  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.018   4.836   0.569  1.00  0.00           C  
HETATM   21  O2  UNL     1       0.040   5.572  -0.589  1.00  0.00           O  
HETATM   22  C19 UNL     1      -1.896   3.643  -0.262  1.00  0.00           C  
HETATM   23  O3  UNL     1      -2.715   4.115   0.764  1.00  0.00           O  
HETATM   24  C20 UNL     1      -2.517   2.652  -1.157  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.613   3.260  -1.787  1.00  0.00           O  
HETATM   26  C21 UNL     1      -2.957   1.362  -0.585  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.961   1.407   0.507  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.252   2.088   0.189  1.00  0.00           C  
HETATM   29  C24 UNL     1      -6.135   1.987   1.450  1.00  0.00           C  
HETATM   30  C25 UNL     1      -7.415   2.682   1.283  1.00  0.00           C  
HETATM   31  C26 UNL     1      -8.313   2.310   0.200  1.00  0.00           C  
HETATM   32  C27 UNL     1      -8.924   0.977   0.187  1.00  0.00           C  
HETATM   33  C28 UNL     1      -8.036  -0.201   0.090  1.00  0.00           C  
HETATM   34  C29 UNL     1      -8.916  -1.479   0.000  1.00  0.00           C  
HETATM   35  C30 UNL     1      -9.804  -1.610   1.211  1.00  0.00           C  
HETATM   36  C31 UNL     1     -10.612  -2.883   1.126  1.00  0.00           C  
HETATM   37  C32 UNL     1     -11.499  -2.928  -0.114  1.00  0.00           C  
HETATM   38  C33 UNL     1     -12.276  -4.255  -0.098  1.00  0.00           C  
HETATM   39  C34 UNL     1     -13.149  -4.316  -1.325  1.00  0.00           C  
HETATM   40  H1  UNL     1      13.990  -2.738   1.510  1.00  0.00           H  
HETATM   41  H2  UNL     1      14.970  -1.728   0.383  1.00  0.00           H  
HETATM   42  H3  UNL     1      13.421  -1.089   0.881  1.00  0.00           H  
HETATM   43  H4  UNL     1      13.403  -3.838  -0.348  1.00  0.00           H  
HETATM   44  H5  UNL     1      14.151  -2.657  -1.420  1.00  0.00           H  
HETATM   45  H6  UNL     1      12.051  -1.147  -1.240  1.00  0.00           H  
HETATM   46  H7  UNL     1      11.909  -2.663  -2.183  1.00  0.00           H  
HETATM   47  H8  UNL     1      10.025  -2.205  -0.962  1.00  0.00           H  
HETATM   48  H9  UNL     1      10.716  -3.760  -0.269  1.00  0.00           H  
HETATM   49  H10 UNL     1      11.049  -0.964   0.965  1.00  0.00           H  
HETATM   50  H11 UNL     1      11.761  -2.417   1.657  1.00  0.00           H  
HETATM   51  H12 UNL     1       9.634  -3.454   2.175  1.00  0.00           H  
HETATM   52  H13 UNL     1       9.905  -1.867   2.951  1.00  0.00           H  
HETATM   53  H14 UNL     1       7.670  -1.881   2.368  1.00  0.00           H  
HETATM   54  H15 UNL     1       8.470  -0.785   1.265  1.00  0.00           H  
HETATM   55  H16 UNL     1       8.434  -3.222  -0.255  1.00  0.00           H  
HETATM   56  H17 UNL     1       7.330  -3.628   0.998  1.00  0.00           H  
HETATM   57  H18 UNL     1       5.622  -2.262   0.446  1.00  0.00           H  
HETATM   58  H19 UNL     1       6.180  -3.132  -0.963  1.00  0.00           H  
HETATM   59  H20 UNL     1       6.901  -1.128  -2.103  1.00  0.00           H  
HETATM   60  H21 UNL     1       5.278  -1.061  -1.481  1.00  0.00           H  
HETATM   61  H22 UNL     1       6.385   1.075  -1.351  1.00  0.00           H  
HETATM   62  H23 UNL     1       7.614   0.551  -0.253  1.00  0.00           H  
HETATM   63  H24 UNL     1       5.824   0.163   1.540  1.00  0.00           H  
HETATM   64  H25 UNL     1       5.934   1.777   0.837  1.00  0.00           H  
HETATM   65  H26 UNL     1       3.904  -0.273  -0.255  1.00  0.00           H  
HETATM   66  H27 UNL     1       3.655   0.951   1.090  1.00  0.00           H  
HETATM   67  H28 UNL     1       4.593   1.354  -1.850  1.00  0.00           H  
HETATM   68  H29 UNL     1       4.488   2.669  -0.637  1.00  0.00           H  
HETATM   69  H30 UNL     1       2.595   2.537  -2.302  1.00  0.00           H  
HETATM   70  H31 UNL     1       2.225   0.858  -1.694  1.00  0.00           H  
HETATM   71  H32 UNL     1       0.154   2.896  -1.702  1.00  0.00           H  
HETATM   72  H33 UNL     1      -0.450   2.935   1.270  1.00  0.00           H  
HETATM   73  H34 UNL     1       0.994   4.762   1.032  1.00  0.00           H  
HETATM   74  H35 UNL     1      -0.681   5.316   1.280  1.00  0.00           H  
HETATM   75  H36 UNL     1       0.276   5.069  -1.407  1.00  0.00           H  
HETATM   76  H37 UNL     1      -1.778   4.589  -0.923  1.00  0.00           H  
HETATM   77  H38 UNL     1      -3.177   4.950   0.567  1.00  0.00           H  
HETATM   78  H39 UNL     1      -1.804   2.429  -1.988  1.00  0.00           H  
HETATM   79  H40 UNL     1      -3.469   4.252  -1.886  1.00  0.00           H  
HETATM   80  H41 UNL     1      -2.119   0.708  -0.257  1.00  0.00           H  
HETATM   81  H42 UNL     1      -3.450   0.796  -1.435  1.00  0.00           H  
HETATM   82  H43 UNL     1      -3.583   1.843   1.454  1.00  0.00           H  
HETATM   83  H44 UNL     1      -4.202   0.340   0.770  1.00  0.00           H  
HETATM   84  H45 UNL     1      -5.140   3.161  -0.081  1.00  0.00           H  
HETATM   85  H46 UNL     1      -5.769   1.531  -0.615  1.00  0.00           H  
HETATM   86  H47 UNL     1      -6.077   1.021   1.915  1.00  0.00           H  
HETATM   87  H48 UNL     1      -5.531   2.658   2.193  1.00  0.00           H  
HETATM   88  H49 UNL     1      -7.192   3.812   1.276  1.00  0.00           H  
HETATM   89  H50 UNL     1      -7.952   2.589   2.293  1.00  0.00           H  
HETATM   90  H51 UNL     1      -9.123   3.131   0.140  1.00  0.00           H  
HETATM   91  H52 UNL     1      -7.762   2.401  -0.813  1.00  0.00           H  
HETATM   92  H53 UNL     1      -9.704   0.982  -0.638  1.00  0.00           H  
HETATM   93  H54 UNL     1      -9.511   0.910   1.184  1.00  0.00           H  
HETATM   94  H55 UNL     1      -7.450  -0.382   1.007  1.00  0.00           H  
HETATM   95  H56 UNL     1      -7.434  -0.169  -0.842  1.00  0.00           H  
HETATM   96  H57 UNL     1      -8.255  -2.370  -0.033  1.00  0.00           H  
HETATM   97  H58 UNL     1      -9.528  -1.435  -0.940  1.00  0.00           H  
HETATM   98  H59 UNL     1      -9.257  -1.557   2.157  1.00  0.00           H  
HETATM   99  H60 UNL     1     -10.550  -0.772   1.227  1.00  0.00           H  
HETATM  100  H61 UNL     1     -11.301  -2.930   2.009  1.00  0.00           H  
HETATM  101  H62 UNL     1      -9.930  -3.745   1.136  1.00  0.00           H  
HETATM  102  H63 UNL     1     -10.875  -2.970  -1.029  1.00  0.00           H  
HETATM  103  H64 UNL     1     -12.208  -2.078  -0.136  1.00  0.00           H  
HETATM  104  H65 UNL     1     -11.572  -5.089  -0.054  1.00  0.00           H  
HETATM  105  H66 UNL     1     -12.915  -4.280   0.811  1.00  0.00           H  
HETATM  106  H67 UNL     1     -14.202  -4.523  -1.013  1.00  0.00           H  
HETATM  107  H68 UNL     1     -12.787  -5.088  -2.043  1.00  0.00           H  
HETATM  108  H69 UNL     1     -13.109  -3.358  -1.900  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8   53   54
CONECT    8    9   55   56
CONECT    9   10   57   58
CONECT   10   11   59   60
CONECT   11   12   61   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   67   68
CONECT   15   16   69   70
CONECT   16   17   17   18
CONECT   18   19   71
CONECT   19   20   22   72
CONECT   20   21   73   74
CONECT   21   75
CONECT   22   23   24   76
CONECT   23   77
CONECT   24   25   26   78
CONECT   25   79
CONECT   26   27   80   81
CONECT   27   28   82   83
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   33   92   93
CONECT   33   34   94   95
CONECT   34   35   96   97
CONECT   35   36   98   99
CONECT   36   37  100  101
CONECT   37   38  102  103
CONECT   38   39  104  105
CONECT   39  106  107  108
END

HMDB0037105
     RDKit          3D
Armillaramide
108107  0  0  0  0  0  0  0  0999 V2000
   13.8845   -2.0416    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3809   -2.7108   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791   -2.2964   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8690   -2.6326   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8337   -2.0798    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711   -2.3295    1.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3518   -1.8842    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7299   -2.6659    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944   -2.2572   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -1.0535   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    0.2931   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    0.7037    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    0.7344    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017    1.7112   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    1.8742   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    2.3770   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    2.3819    0.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    2.8875   -0.6962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388    3.3921    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    4.8365    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    5.5724   -0.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960    3.6433   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152    4.1151    0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    2.6519   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128    3.2601   -1.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566    1.3616   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605    1.4073    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2522    2.0883    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1346    1.9866    1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4150    2.6823    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3129    2.3099    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9242    0.9771    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0365   -0.2009    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9161   -1.4790    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8040   -1.6100    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6125   -2.8828    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4988   -2.9277   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2763   -4.2548   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1485   -4.3163   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9903   -2.7377    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9700   -1.7276    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209   -1.0886    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7043    0.9817   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5108    0.9095    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4500   -0.3818    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4341   -0.1685   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2553   -2.3695   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5280   -1.4350   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2573   -1.5568    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3013   -2.9301    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9297   -3.7446    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8750   -2.9698   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1090   -3.3583   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4R)-2-Hexadecanoylamino-octadecane-1,3,4-triol	HMDB
N-(1,3,4-Trihydroxyoctadecan-2-yl)hexadecanimidate	HMDB
Armillaramide	MeSH

Chemical Formula

C₃₄H₆₉NO₄

Average Molecular Weight

555.916

Monoisotopic Molecular Weight

555.522659701

IUPAC Name

N-(1,3,4-trihydroxyoctadecan-2-yl)hexadecanamide

Traditional Name

N-(1,3,4-trihydroxyoctadecan-2-yl)hexadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)

InChI Key

IVBULNXGVIHEKN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Phytoceramides

Alternative Parents

Substituents

N-acyl-4-hydroxysphinganine
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Polyol
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Metabolic disorder

Metabolic syndrome (HMDB: HMDB0037105)

Non-genetic or non-specified gene disorder

Lipotoxicity (HMDB: HMDB0037105)

Organoleptic effect

Touch

Smooth (HMDB: HMDB0037105)

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037105)
Endosome (HMDB: HMDB0037105)
Extracellular (HMDB: HMDB0037105)
Cell membrane (HMDB: HMDB0037105)
Intracellular membrane (HMDB: HMDB0037105)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037105)

Source

Endogenous

Endogenous (HMDB: HMDB0037105)

Plant

Plant (HMDB: HMDB0037105)

Animal

Animal (HMDB: HMDB0037105)

Exogenous

Food

Food (HMDB: HMDB0037105)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0037105)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037105)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037105)

Insulin signaling pathway (HMDB: HMDB0037105)

Cellular process

Cell signaling (HMDB: HMDB0037105)

Biochemical process

Lipid transport (HMDB: HMDB0037105)

Role

Biological role

Molecular messenger

Signaling molecule (HMDB: HMDB0037105)

Modulator

Insulin signaling antagonist (HMDB: HMDB0037105)

Industrial application

Food and nutrition

Food additive (HMDB: HMDB0037105)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037105)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	113 - 117 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00013 g/L	ALOGPS
logP	8.76	ALOGPS
logP	10	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	13.26	ChemAxon
pKa (Strongest Basic)	0.029	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	31	ChemAxon
Refractivity	166.17 m³·mol⁻¹	ChemAxon
Polarizability	74.06 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	241.584	31661259
DarkChem	[M-H]-	239.887	31661259
DeepCCS	[M+H]+	240.434	30932474
DeepCCS	[M-H]-	237.684	30932474
DeepCCS	[M-2H]-	272.491	30932474
DeepCCS	[M+Na]+	247.845	30932474
AllCCS	[M+H]+	261.8	32859911
AllCCS	[M+H-H2O]+	261.1	32859911
AllCCS	[M+NH4]+	262.4	32859911
AllCCS	[M+Na]+	262.6	32859911
AllCCS	[M-H]-	246.3	32859911
AllCCS	[M+Na-2H]-	249.0	32859911
AllCCS	[M+HCOO]-	252.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.16 minutes	32390414
Predicted by Siyang on May 30, 2022	29.3549 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.31 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	68.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4540.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	474.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	322.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	211.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	830.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1314.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1133.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	199.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2888.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	917.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2627.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	981.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	650.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	573.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	412.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Armillaramide	CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC	3460.8	Standard polar	33892256
Armillaramide	CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC	3787.8	Standard non polar	33892256
Armillaramide	CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC	4327.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Armillaramide,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC	4349.5	Semi standard non polar	33892256
Armillaramide,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)NC(CO)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC	4272.8	Semi standard non polar	33892256
Armillaramide,1TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	4276.3	Semi standard non polar	33892256
Armillaramide,1TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)N(C(CO)C(O)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	4239.0	Semi standard non polar	33892256
Armillaramide,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC	4231.0	Semi standard non polar	33892256
Armillaramide,2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	4256.8	Semi standard non polar	33892256
Armillaramide,2TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)N(C(CO[Si](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	4269.3	Semi standard non polar	33892256
Armillaramide,2TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)NC(CO)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	4241.1	Semi standard non polar	33892256
Armillaramide,2TMS,isomer #5	CCCCCCCCCCCCCCCC(=O)N(C(CO)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	4202.7	Semi standard non polar	33892256
Armillaramide,2TMS,isomer #6	CCCCCCCCCCCCCCCC(=O)N(C(CO)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4210.8	Semi standard non polar	33892256
Armillaramide,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	4216.3	Semi standard non polar	33892256
Armillaramide,3TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(C(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	4231.3	Semi standard non polar	33892256
Armillaramide,3TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)N(C(CO[Si](C)(C)C)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4230.7	Semi standard non polar	33892256
Armillaramide,3TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)N(C(CO)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4213.5	Semi standard non polar	33892256
Armillaramide,4TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(C(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4251.7	Semi standard non polar	33892256
Armillaramide,4TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(C(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4027.4	Standard non polar	33892256
Armillaramide,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)CCCCCCCCCCCCCC	4577.1	Semi standard non polar	33892256
Armillaramide,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)NC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)CCCCCCCCCCCCCC	4529.7	Semi standard non polar	33892256
Armillaramide,1TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	4533.8	Semi standard non polar	33892256
Armillaramide,1TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)N(C(CO)C(O)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4521.8	Semi standard non polar	33892256
Armillaramide,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CCCCCCCCCCCCCC	4788.6	Semi standard non polar	33892256
Armillaramide,2TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C(C)(C)C)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	4801.4	Semi standard non polar	33892256
Armillaramide,2TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(O)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4812.0	Semi standard non polar	33892256
Armillaramide,2TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)NC(CO)C(O[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	4798.2	Semi standard non polar	33892256
Armillaramide,2TBDMS,isomer #5	CCCCCCCCCCCCCCCC(=O)N(C(CO)C(O[Si](C)(C)C(C)(C)C)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4748.4	Semi standard non polar	33892256
Armillaramide,2TBDMS,isomer #6	CCCCCCCCCCCCCCCC(=O)N(C(CO)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4756.7	Semi standard non polar	33892256
Armillaramide,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	5018.8	Semi standard non polar	33892256
Armillaramide,3TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	5002.2	Semi standard non polar	33892256
Armillaramide,3TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5010.2	Semi standard non polar	33892256
Armillaramide,3TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)N(C(CO)C(O[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4990.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (1 TMS) - 70eV, Positive	splash10-0fk9-2276985000-a84149f527555235e46b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS ("Armillaramide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillaramide GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillaramide 10V, Positive-QTOF	splash10-05n0-0025090000-fbaa290f8d7609218d60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillaramide 20V, Positive-QTOF	splash10-08gj-6192010000-6b251d870dbc2b4e41cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillaramide 40V, Positive-QTOF	splash10-0002-6792000000-1a28fbbbb9a61abc648e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillaramide 10V, Negative-QTOF	splash10-0zfr-0052090000-bfe226fb5d99bd01ed83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillaramide 20V, Negative-QTOF	splash10-0kaa-1091010000-73a742135fc960b6db47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillaramide 40V, Negative-QTOF	splash10-0a4l-9170000000-7187875d2a3672092ee2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillaramide 10V, Negative-QTOF	splash10-0udi-0000090000-9f3f52e2c55a8e4bc720	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillaramide 20V, Negative-QTOF	splash10-0udj-0091060000-847b8c0e9edec772fba6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillaramide 40V, Negative-QTOF	splash10-001s-2191000000-978fef9b556ac1e0032f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillaramide 10V, Positive-QTOF	splash10-0a4i-3000090000-aed632934beccc26119a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillaramide 20V, Positive-QTOF	splash10-0a4i-9355150000-bffe20f4a8a471709692	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillaramide 40V, Positive-QTOF	splash10-0a4l-9201000000-b4e36e1f4ef6904a5ca6	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016096

KNApSAcK ID

C00055310

Chemspider ID

7983535

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9807776

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Pruett ST, Bushnev A, Hagedorn K, Adiga M, Haynes CA, Sullards MC, Liotta DC, Merrill AH Jr: Biodiversity of sphingoid bases ("sphingosines") and related amino alcohols. J Lipid Res. 2008 Aug;49(8):1621-39. doi: 10.1194/jlr.R800012-JLR200. Epub 2008 May 21. [PubMed:18499644 ]
Hannun YA, Obeid LM: Ceramide: an intracellular signal for apoptosis. Trends Biochem Sci. 1995 Feb;20(2):73-7. [PubMed:7701566 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Armillaramide (HMDB0037105)

MOL for HMDB0037105 (Armillaramide)

3D MOL for HMDB0037105 (Armillaramide)

3D SDF for HMDB0037105 (Armillaramide)

3D-SDF for HMDB0037105 (Armillaramide)

PDB for HMDB0037105 (Armillaramide)

3D PDB for HMDB0037105 (Armillaramide)

SMILES for HMDB0037105 (Armillaramide)

INCHI for HMDB0037105 (Armillaramide)

Structure for HMDB0037105 (Armillaramide)

3D Structure for HMDB0037105 (Armillaramide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra