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Showing metabocard for Amuerensin G (HMDB0304645)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 11:21:44 UTC
Update Date2021-09-24 11:21:44 UTC
HMDB IDHMDB0304645
Secondary Accession NumbersNone
Metabolite Identification
Common NameAmuerensin G
DescriptionAmuerensin G, also known as sphingomyelin, belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group. Based on a literature review a significant number of articles have been published on Amuerensin G.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304645 (Amuerensin G)

SM(d20:0/24:1(15Z))
  Mrv1652312191805432D          

 58 57  0  0  1  0            999 V2000
   -0.3173    4.3161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3971    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099    3.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    4.7286    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    4.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    5.4431    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5406    5.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0088    5.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    4.7687    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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M  CHG  2   7  -1  11   1
M  END
Download

3D MOL for HMDB0304645 (Amuerensin G)

HMDB0304645
     RDKit          3D
Amuerensin G
157156  0  0  0  0  0  0  0  0999 V2000
   -0.3337    9.2225    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    9.1806    2.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    9.4172    1.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    8.4056    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837    8.7807    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    7.9254   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5197    6.4805   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752    6.2299    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3698    4.7555    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8950    4.0402    2.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439    4.6019    3.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    4.0066    3.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    4.4900    4.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    4.0168    4.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2147    1.9005    5.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200    0.4789    5.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4368   -1.5012    3.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  32  -1  36   1
M  END
Download

3D SDF for HMDB0304645 (Amuerensin G)

SM(d20:0/24:1(15Z))
  Mrv1652312191805432D          

 58 57  0  0  1  0            999 V2000
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    4.7007    4.7687    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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M  CHG  2   7  -1  11   1
M  END
> <DATABASE_ID>
HMDB0304645

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H99N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20,22,47-48,52H,6-19,21,23-46H2,1-5H3,(H-,50,53,54,55)/b22-20-/t47-,48?/m0/s1

> <INCHI_KEY>
JWKOQODXKXAOQW-KBYGLLGRSA-N

> <FORMULA>
C49H99N2O6P

> <MOLECULAR_WEIGHT>
843.313

> <EXACT_MASS>
842.724075914

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
109.2127645558021

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]icosyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
11.265836930861592

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.700289304676609

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8652748191161206

> <JCHEM_PKA_STRONGEST_BASIC>
-1.044531746191455

> <JCHEM_POLAR_SURFACE_AREA>
107.92000000000002

> <JCHEM_REFRACTIVITY>
260.1059

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]icosyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304645 (Amuerensin G)

HMDB0304645
     RDKit          3D
Amuerensin G
157156  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  32  -1  36   1
M  END
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HEADER    PROTEIN                                 19-DEC-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: SM(d20:0/24:1(15Z))                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-18         0                                  
HETATM    1  C   UNK     0      -0.592   8.057   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.741   8.827   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.075   8.057   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -0.578   6.378   0.000  0.00  0.00           N+0
HETATM    5  P   UNK     0       3.409   8.827   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       4.179   7.493   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.639  10.160   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       4.743   9.597   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.149   8.970   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.483   9.740   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       8.775   8.902   0.000  0.00  0.00           N+1
HETATM   12  C   UNK     0      10.066   8.063   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.936   7.610   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.613  10.193   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.926   8.827   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.926  10.267   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.259   8.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.592   8.827   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.925   8.056   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.258   8.827   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.591   8.056   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.924   8.827   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.257   8.056   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.591   8.827   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.924   8.056   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -15.257   8.827   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.590   8.056   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -17.923   8.827   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -19.256   8.056   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -20.589   8.827   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -21.922   8.056   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -23.255   8.827   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -24.588   8.056   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.936   5.328   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.936   3.887   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.269   6.099   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.602   5.328   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.935   6.099   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.268   5.328   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.601   6.099   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.934   5.328   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.267   6.099   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.600   5.328   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -13.933   6.099   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -15.266   5.328   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -16.600   6.099   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -17.933   5.328   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -19.266   6.099   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -20.599   5.328   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -22.139   5.328   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -23.472   6.099   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -24.805   5.328   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -26.138   6.099   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -27.471   5.328   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -28.804   6.099   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -30.137   5.328   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -31.470   6.099   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -32.803   5.328   0.000  0.00  0.00           C+0
CONECT    1    2    4   15                                                  
CONECT    2    1    3                                                       
CONECT    3    2    5                                                       
CONECT    4    1   34                                                       
CONECT    5    3    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    1   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
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                                                            
CONECT   34    4   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END
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3D PDB for HMDB0304645 (Amuerensin G)

COMPND    HMDB0304645
HETATM    1  C1  UNL     1      -0.334   9.222   1.318  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.353   9.181   2.420  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.761   9.417   1.983  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.271   8.406   0.967  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.684   8.781   0.643  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.383   7.925  -0.346  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.520   6.481  -0.005  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.275   6.230   1.311  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.370   4.756   1.488  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.895   4.040   2.452  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.144   4.602   3.592  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.730   4.007   3.539  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.983   4.490   4.756  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.540   4.017   4.729  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.434   2.534   4.586  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.009   2.066   4.540  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.769   2.310   5.810  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.215   1.901   5.679  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.320   0.479   5.216  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.744  -0.005   5.143  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.888  -1.407   4.604  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.437  -1.501   3.165  1.00  0.00           C  
HETATM   23  C23 UNL     1       3.571  -2.893   2.584  1.00  0.00           C  
HETATM   24  C24 UNL     1       3.199  -2.939   1.162  1.00  0.00           C  
HETATM   25  O1  UNL     1       2.936  -1.788   0.640  1.00  0.00           O  
HETATM   26  N1  UNL     1       3.117  -4.085   0.366  1.00  0.00           N  
HETATM   27  C25 UNL     1       2.778  -4.127  -1.020  1.00  0.00           C  
HETATM   28  C26 UNL     1       3.763  -4.867  -1.871  1.00  0.00           C  
HETATM   29  O2  UNL     1       3.323  -4.807  -3.189  1.00  0.00           O  
HETATM   30  P1  UNL     1       4.319  -5.602  -4.283  1.00  0.00           P  
HETATM   31  O3  UNL     1       3.407  -6.494  -5.136  1.00  0.00           O  
HETATM   32  O4  UNL     1       5.410  -6.622  -3.530  1.00  0.00           O1-
HETATM   33  O5  UNL     1       5.097  -4.566  -5.323  1.00  0.00           O  
HETATM   34  C27 UNL     1       6.362  -4.959  -5.718  1.00  0.00           C  
HETATM   35  C28 UNL     1       7.017  -3.976  -6.637  1.00  0.00           C  
HETATM   36  N2  UNL     1       7.212  -2.667  -6.111  1.00  0.00           N1+
HETATM   37  C29 UNL     1       6.180  -2.259  -5.195  1.00  0.00           C  
HETATM   38  C30 UNL     1       8.482  -2.516  -5.419  1.00  0.00           C  
HETATM   39  C31 UNL     1       7.247  -1.683  -7.201  1.00  0.00           C  
HETATM   40  C32 UNL     1       1.384  -4.657  -1.315  1.00  0.00           C  
HETATM   41  O6  UNL     1       1.271  -4.619  -2.721  1.00  0.00           O  
HETATM   42  C33 UNL     1       1.187  -6.054  -0.870  1.00  0.00           C  
HETATM   43  C34 UNL     1      -0.168  -6.625  -1.143  1.00  0.00           C  
HETATM   44  C35 UNL     1      -1.224  -5.822  -0.451  1.00  0.00           C  
HETATM   45  C36 UNL     1      -2.597  -6.360  -0.601  1.00  0.00           C  
HETATM   46  C37 UNL     1      -3.236  -6.533  -1.876  1.00  0.00           C  
HETATM   47  C38 UNL     1      -3.548  -5.479  -2.865  1.00  0.00           C  
HETATM   48  C39 UNL     1      -4.403  -4.352  -2.435  1.00  0.00           C  
HETATM   49  C40 UNL     1      -3.840  -3.332  -1.540  1.00  0.00           C  
HETATM   50  C41 UNL     1      -2.931  -2.296  -2.125  1.00  0.00           C  
HETATM   51  C42 UNL     1      -1.783  -2.710  -2.945  1.00  0.00           C  
HETATM   52  C43 UNL     1      -0.922  -1.536  -3.401  1.00  0.00           C  
HETATM   53  C44 UNL     1      -0.330  -0.822  -2.169  1.00  0.00           C  
HETATM   54  C45 UNL     1       0.510   0.296  -2.641  1.00  0.00           C  
HETATM   55  C46 UNL     1       1.324   1.090  -1.755  1.00  0.00           C  
HETATM   56  C47 UNL     1       0.955   1.921  -0.633  1.00  0.00           C  
HETATM   57  C48 UNL     1       0.368   1.431   0.625  1.00  0.00           C  
HETATM   58  C49 UNL     1      -0.974   0.806   0.645  1.00  0.00           C  
HETATM   59  H1  UNL     1      -0.484  10.039   0.599  1.00  0.00           H  
HETATM   60  H2  UNL     1      -0.282   8.211   0.827  1.00  0.00           H  
HETATM   61  H3  UNL     1       0.670   9.388   1.773  1.00  0.00           H  
HETATM   62  H4  UNL     1      -1.089  10.006   3.124  1.00  0.00           H  
HETATM   63  H5  UNL     1      -1.222   8.247   2.984  1.00  0.00           H  
HETATM   64  H6  UNL     1      -2.888  10.447   1.562  1.00  0.00           H  
HETATM   65  H7  UNL     1      -3.417   9.360   2.868  1.00  0.00           H  
HETATM   66  H8  UNL     1      -2.624   8.387   0.063  1.00  0.00           H  
HETATM   67  H9  UNL     1      -3.239   7.375   1.391  1.00  0.00           H  
HETATM   68  H10 UNL     1      -4.640   9.819   0.203  1.00  0.00           H  
HETATM   69  H11 UNL     1      -5.276   8.896   1.595  1.00  0.00           H  
HETATM   70  H12 UNL     1      -4.833   8.008  -1.330  1.00  0.00           H  
HETATM   71  H13 UNL     1      -6.414   8.367  -0.529  1.00  0.00           H  
HETATM   72  H14 UNL     1      -6.107   5.923  -0.768  1.00  0.00           H  
HETATM   73  H15 UNL     1      -4.504   6.024   0.034  1.00  0.00           H  
HETATM   74  H16 UNL     1      -7.311   6.612   1.155  1.00  0.00           H  
HETATM   75  H17 UNL     1      -5.828   6.761   2.139  1.00  0.00           H  
HETATM   76  H18 UNL     1      -6.925   4.239   0.679  1.00  0.00           H  
HETATM   77  H19 UNL     1      -6.067   2.948   2.421  1.00  0.00           H  
HETATM   78  H20 UNL     1      -4.997   5.679   3.583  1.00  0.00           H  
HETATM   79  H21 UNL     1      -5.620   4.230   4.528  1.00  0.00           H  
HETATM   80  H22 UNL     1      -3.847   2.889   3.642  1.00  0.00           H  
HETATM   81  H23 UNL     1      -3.216   4.278   2.603  1.00  0.00           H  
HETATM   82  H24 UNL     1      -2.955   5.596   4.719  1.00  0.00           H  
HETATM   83  H25 UNL     1      -3.488   4.149   5.665  1.00  0.00           H  
HETATM   84  H26 UNL     1      -1.100   4.326   5.694  1.00  0.00           H  
HETATM   85  H27 UNL     1      -0.980   4.503   3.906  1.00  0.00           H  
HETATM   86  H28 UNL     1      -1.873   2.013   5.491  1.00  0.00           H  
HETATM   87  H29 UNL     1      -1.976   2.128   3.714  1.00  0.00           H  
HETATM   88  H30 UNL     1       0.018   0.954   4.329  1.00  0.00           H  
HETATM   89  H31 UNL     1       0.502   2.656   3.753  1.00  0.00           H  
HETATM   90  H32 UNL     1       0.716   3.401   6.092  1.00  0.00           H  
HETATM   91  H33 UNL     1       0.329   1.742   6.660  1.00  0.00           H  
HETATM   92  H34 UNL     1       2.758   2.610   5.011  1.00  0.00           H  
HETATM   93  H35 UNL     1       2.657   1.992   6.714  1.00  0.00           H  
HETATM   94  H36 UNL     1       1.688  -0.139   5.876  1.00  0.00           H  
HETATM   95  H37 UNL     1       1.873   0.408   4.192  1.00  0.00           H  
HETATM   96  H38 UNL     1       4.384   0.723   4.603  1.00  0.00           H  
HETATM   97  H39 UNL     1       4.135  -0.035   6.196  1.00  0.00           H  
HETATM   98  H40 UNL     1       3.228  -2.042   5.267  1.00  0.00           H  
HETATM   99  H41 UNL     1       4.892  -1.816   4.737  1.00  0.00           H  
HETATM  100  H42 UNL     1       4.160  -0.858   2.574  1.00  0.00           H  
HETATM  101  H43 UNL     1       2.412  -1.129   3.109  1.00  0.00           H  
HETATM  102  H44 UNL     1       4.582  -3.311   2.758  1.00  0.00           H  
HETATM  103  H45 UNL     1       2.888  -3.538   3.178  1.00  0.00           H  
HETATM  104  H46 UNL     1       3.322  -5.020   0.836  1.00  0.00           H  
HETATM  105  H47 UNL     1       2.749  -3.074  -1.391  1.00  0.00           H  
HETATM  106  H48 UNL     1       3.800  -5.960  -1.625  1.00  0.00           H  
HETATM  107  H49 UNL     1       4.745  -4.387  -1.764  1.00  0.00           H  
HETATM  108  H50 UNL     1       6.980  -5.221  -4.829  1.00  0.00           H  
HETATM  109  H51 UNL     1       6.290  -5.924  -6.296  1.00  0.00           H  
HETATM  110  H52 UNL     1       6.430  -3.960  -7.586  1.00  0.00           H  
HETATM  111  H53 UNL     1       8.016  -4.406  -6.941  1.00  0.00           H  
HETATM  112  H54 UNL     1       6.188  -2.848  -4.238  1.00  0.00           H  
HETATM  113  H55 UNL     1       5.171  -2.275  -5.642  1.00  0.00           H  
HETATM  114  H56 UNL     1       6.347  -1.171  -4.923  1.00  0.00           H  
HETATM  115  H57 UNL     1       8.511  -1.443  -5.067  1.00  0.00           H  
HETATM  116  H58 UNL     1       9.297  -2.614  -6.159  1.00  0.00           H  
HETATM  117  H59 UNL     1       8.577  -3.141  -4.527  1.00  0.00           H  
HETATM  118  H60 UNL     1       7.754  -0.769  -6.826  1.00  0.00           H  
HETATM  119  H61 UNL     1       7.771  -2.104  -8.063  1.00  0.00           H  
HETATM  120  H62 UNL     1       6.204  -1.426  -7.426  1.00  0.00           H  
HETATM  121  H63 UNL     1       0.685  -3.924  -0.921  1.00  0.00           H  
HETATM  122  H64 UNL     1       1.296  -3.685  -3.049  1.00  0.00           H  
HETATM  123  H65 UNL     1       1.380  -6.210   0.213  1.00  0.00           H  
HETATM  124  H66 UNL     1       1.924  -6.743  -1.381  1.00  0.00           H  
HETATM  125  H67 UNL     1      -0.293  -6.606  -2.263  1.00  0.00           H  
HETATM  126  H68 UNL     1      -0.161  -7.697  -0.853  1.00  0.00           H  
HETATM  127  H69 UNL     1      -1.102  -4.768  -0.676  1.00  0.00           H  
HETATM  128  H70 UNL     1      -0.980  -5.931   0.665  1.00  0.00           H  
HETATM  129  H71 UNL     1      -2.530  -7.427  -0.139  1.00  0.00           H  
HETATM  130  H72 UNL     1      -3.248  -5.867   0.183  1.00  0.00           H  
HETATM  131  H73 UNL     1      -2.718  -7.402  -2.429  1.00  0.00           H  
HETATM  132  H74 UNL     1      -4.252  -7.044  -1.663  1.00  0.00           H  
HETATM  133  H75 UNL     1      -4.145  -6.028  -3.696  1.00  0.00           H  
HETATM  134  H76 UNL     1      -2.653  -5.120  -3.401  1.00  0.00           H  
HETATM  135  H77 UNL     1      -4.728  -3.787  -3.381  1.00  0.00           H  
HETATM  136  H78 UNL     1      -5.421  -4.722  -2.064  1.00  0.00           H  
HETATM  137  H79 UNL     1      -4.738  -2.799  -1.060  1.00  0.00           H  
HETATM  138  H80 UNL     1      -3.275  -3.788  -0.691  1.00  0.00           H  
HETATM  139  H81 UNL     1      -2.486  -1.775  -1.200  1.00  0.00           H  
HETATM  140  H82 UNL     1      -3.526  -1.476  -2.628  1.00  0.00           H  
HETATM  141  H83 UNL     1      -2.198  -3.083  -3.964  1.00  0.00           H  
HETATM  142  H84 UNL     1      -1.136  -3.476  -2.575  1.00  0.00           H  
HETATM  143  H85 UNL     1      -0.071  -1.947  -3.958  1.00  0.00           H  
HETATM  144  H86 UNL     1      -1.464  -0.819  -4.027  1.00  0.00           H  
HETATM  145  H87 UNL     1      -1.249  -0.375  -1.719  1.00  0.00           H  
HETATM  146  H88 UNL     1       0.196  -1.555  -1.592  1.00  0.00           H  
HETATM  147  H89 UNL     1       1.203  -0.142  -3.452  1.00  0.00           H  
HETATM  148  H90 UNL     1      -0.126   0.992  -3.304  1.00  0.00           H  
HETATM  149  H91 UNL     1       1.996   1.748  -2.470  1.00  0.00           H  
HETATM  150  H92 UNL     1       2.217   0.431  -1.347  1.00  0.00           H  
HETATM  151  H93 UNL     1       1.925   2.477  -0.310  1.00  0.00           H  
HETATM  152  H94 UNL     1       0.361   2.853  -0.998  1.00  0.00           H  
HETATM  153  H95 UNL     1       0.353   2.249   1.420  1.00  0.00           H  
HETATM  154  H96 UNL     1       1.150   0.724   1.078  1.00  0.00           H  
HETATM  155  H97 UNL     1      -1.589   1.293  -0.160  1.00  0.00           H  
HETATM  156  H98 UNL     1      -1.554   1.102   1.585  1.00  0.00           H  
HETATM  157  H99 UNL     1      -0.952  -0.289   0.602  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4   64   65
CONECT    4    5   66   67
CONECT    5    6   68   69
CONECT    6    7   70   71
CONECT    7    8   72   73
CONECT    8    9   74   75
CONECT    9   10   10   76
CONECT   10   11   77
CONECT   11   12   78   79
CONECT   12   13   80   81
CONECT   13   14   82   83
CONECT   14   15   84   85
CONECT   15   16   86   87
CONECT   16   17   88   89
CONECT   17   18   90   91
CONECT   18   19   92   93
CONECT   19   20   94   95
CONECT   20   21   96   97
CONECT   21   22   98   99
CONECT   22   23  100  101
CONECT   23   24  102  103
CONECT   24   25   25   26
CONECT   26   27  104
CONECT   27   28   40  105
CONECT   28   29  106  107
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   33   34
CONECT   34   35  108  109
CONECT   35   36  110  111
CONECT   36   37   38   39
CONECT   37  112  113  114
CONECT   38  115  116  117
CONECT   39  118  119  120
CONECT   40   41   42  121
CONECT   41  122
CONECT   42   43  123  124
CONECT   43   44  125  126
CONECT   44   45  127  128
CONECT   45   46  129  130
CONECT   46   47  131  132
CONECT   47   48  133  134
CONECT   48   49  135  136
CONECT   49   50  137  138
CONECT   50   51  139  140
CONECT   51   52  141  142
CONECT   52   53  143  144
CONECT   53   54  145  146
CONECT   54   55  147  148
CONECT   55   56  149  150
CONECT   56   57  151  152
CONECT   57   58  153  154
CONECT   58  155  156  157
END
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SMILES for HMDB0304645 (Amuerensin G)

CCCCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
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INCHI for HMDB0304645 (Amuerensin G)

InChI=1S/C49H99N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20,22,47-48,52H,6-19,21,23-46H2,1-5H3,(H-,50,53,54,55)/b22-20-/t47-,48?/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
SphingomyelinHMDB
N-(15Z-Tetracosenoyl)-1-phosphocholine-eicosasphinganineHMDB
Sphingomyelin(D20:0/24:1(15Z))HMDB
N-(15Z-Tetracosenoyl)-1-phosphocholine-eicosadihydrosphingosineHMDB
N-(15Z-Tetracosenoyl)-1-phosphocholine-eicosad-erythro-sphinganineHMDB
Chemical FormulaC49H99N2O6P
Average Molecular Weight843.313
Monoisotopic Molecular Weight842.724075914
IUPAC Name(2-{[(2S)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]icosyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2S)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]icosyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C49H99N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20,22,47-48,52H,6-19,21,23-46H2,1-5H3,(H-,50,53,54,55)/b22-20-/t47-,48?/m0/s1
InChI KeyJWKOQODXKXAOQW-KBYGLLGRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassPhosphosphingolipids
Direct ParentPhosphosphingolipids
Alternative Parents
Substituents
  • Sphingoid-1-phosphate or derivatives
  • Phosphocholine
  • Dialkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Secondary alcohol
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organic zwitterion
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.46ALOGPS
logP11.27ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area107.92 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity260.11 m³·mol⁻¹ChemAxon
Polarizability109.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+307.98432859911
AllCCS[M+H-H2O]+307.85232859911
AllCCS[M+Na]+308.11532859911
AllCCS[M+NH4]+308.08832859911
AllCCS[M-H]-296.65132859911
AllCCS[M+Na-2H]-300.01932859911
AllCCS[M+HCOO]-303.73832859911
DeepCCS[M+H]+290.79530932474
DeepCCS[M-H]-288.9730932474
DeepCCS[M-2H]-322.21130932474
DeepCCS[M+Na]+296.40130932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202241.1317 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.03 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5927.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid539.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid454.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid260.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1221.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid2020.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1534.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)596.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid4480.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1216.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3794.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1337.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid862.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate378.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA401.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amuerensin G 10V, Positive-QTOFsplash10-01rf-6003109040-4be5fd82b0d2bd3da3f42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amuerensin G 20V, Positive-QTOFsplash10-03dl-2016109100-6bc297f1949e92bad3a72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amuerensin G 40V, Positive-QTOFsplash10-03ki-7019002300-9301f8c4b41d67f428e52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amuerensin G 10V, Negative-QTOFsplash10-0006-0000000490-adaf946b699306fcbecf2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amuerensin G 20V, Negative-QTOFsplash10-06rm-2014103920-eb90c698244c7430bd642019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amuerensin G 40V, Negative-QTOFsplash10-01tc-9128102000-a3b8d8a38d3f8c04fba12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amuerensin G 10V, Positive-QTOFsplash10-000x-0600000090-2704071632980e25d69d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amuerensin G 20V, Positive-QTOFsplash10-000x-0600000090-2704071632980e25d69d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amuerensin G 40V, Positive-QTOFsplash10-001i-0900000030-efc301365f52354a54f82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amuerensin G 10V, Positive-QTOFsplash10-0002-0000001190-8190dd68358d7acd78032021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amuerensin G 20V, Positive-QTOFsplash10-014k-0000009290-91af3357fe984723e3722021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amuerensin G 40V, Positive-QTOFsplash10-014i-0000009110-12505230bf25698e6bc92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amuerensin G 10V, Positive-QTOFsplash10-014i-0000001090-d1f09da0e63133eac2f02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amuerensin G 20V, Positive-QTOFsplash10-0160-0000007090-0f2db5ad91a5f55f460f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amuerensin G 40V, Positive-QTOFsplash10-001i-0000009020-98aa52933dfec4cdb3572021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound157010319
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available