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Showing metabocard for [(2R,3R,4S,5S,6R)-3,5-Dihydroxy-2-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (HMDB0260217)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-12 00:03:23 UTC
Update Date2021-09-26 23:18:13 UTC
HMDB IDHMDB0260217
Secondary Accession NumbersNone
Metabolite Identification
Common Name[(2R,3R,4S,5S,6R)-3,5-Dihydroxy-2-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
DescriptionN-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acid belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported. Based on a literature review very few articles have been published on N-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2r,3r,4s,5s,6r)-3,5-dihydroxy-2-[(2s,3r)-3-hydroxy-2-[[(2r)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2R,3R,4S,5S,6R)-3,5-Dihydroxy-2-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0260217 ([(2R,3R,4S,5S,6R)-3,5-Dihydroxy-2-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate)

  Mrv1533004161502312D          

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M  END
Download

3D MOL for HMDB0260217 ([(2R,3R,4S,5S,6R)-3,5-Dihydroxy-2-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate)

HMDB0260217
     RDKit          3D
[(2R,3R,4S,5S,6R)-3,5-Dihydroxy-2-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetrac...
155155  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0260217 ([(2R,3R,4S,5S,6R)-3,5-Dihydroxy-2-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate)

  Mrv1533004161502312D          

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 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260217

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)C(O)C=CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)

> <INCHI_KEY>
QTTLKKFUOJQIRB-UHFFFAOYSA-N

> <FORMULA>
C48H93NO12S

> <MOLECULAR_WEIGHT>
908.33

> <EXACT_MASS>
907.641848613

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
111.41597059948961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxytetracosanamido)octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
10.092886815089553

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.008843427014513

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8473977473969372

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981132300553168

> <JCHEM_POLAR_SURFACE_AREA>
212.30999999999997

> <JCHEM_REFRACTIVITY>
246.48100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxytetracosanamido)octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0260217 ([(2R,3R,4S,5S,6R)-3,5-Dihydroxy-2-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate)

HMDB0260217
     RDKit          3D
[(2R,3R,4S,5S,6R)-3,5-Dihydroxy-2-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetrac...
155155  0  0  0  0  0  0  0  0999 V2000
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   -3.8226   -3.8711   -5.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837   -5.0287   -5.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1044   -3.9683   -3.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2702    2.1991    1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185    3.0016    2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 28 34  1  0
 34 35  1  0
 18 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 34 21  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  0
  5 73  1  0
  6 74  1  0
  6 75  1  0
  7 76  1  0
  7 77  1  0
  8 78  1  0
  8 79  1  0
  9 80  1  0
  9 81  1  0
 10 82  1  0
 10 83  1  0
 11 84  1  0
 11 85  1  0
 12 86  1  0
 12 87  1  0
 13 88  1  0
 13 89  1  0
 14 90  1  0
 15 91  1  0
 16 92  1  0
 17 93  1  0
 18 94  1  0
 19 95  1  0
 19 96  1  0
 21 97  1  0
 23 98  1  0
 24 99  1  0
 24100  1  0
 25101  1  0
 26102  1  0
 27103  1  0
 28104  1  0
 33105  1  0
 34106  1  0
 35107  1  0
 36108  1  0
 39109  1  0
 40110  1  0
 41111  1  0
 41112  1  0
 42113  1  0
 42114  1  0
 43115  1  0
 43116  1  0
 44117  1  0
 44118  1  0
 45119  1  0
 45120  1  0
 46121  1  0
 46122  1  0
 47123  1  0
 47124  1  0
 48125  1  0
 48126  1  0
 49127  1  0
 49128  1  0
 50129  1  0
 50130  1  0
 51131  1  0
 51132  1  0
 52133  1  0
 52134  1  0
 53135  1  0
 53136  1  0
 54137  1  0
 54138  1  0
 55139  1  0
 55140  1  0
 56141  1  0
 56142  1  0
 57143  1  0
 57144  1  0
 58145  1  0
 58146  1  0
 59147  1  0
 59148  1  0
 60149  1  0
 60150  1  0
 61151  1  0
 61152  1  0
 62153  1  0
 62154  1  0
 62155  1  0
M  END
Download

PDB for HMDB0260217 ([(2R,3R,4S,5S,6R)-3,5-Dihydroxy-2-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0     -30.729  -5.288   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -29.341  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -28.069  -5.488   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -26.681  -4.820   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -25.409  -5.688   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -24.021  -5.021   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.749  -5.889   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.361  -5.221   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.089  -6.089   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.702  -5.421   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.430  -6.289   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.042  -5.622   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.770  -6.489   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.382  -5.822   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.110  -6.690   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.722  -6.022   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.450  -6.890   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.062  -6.222   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.790  -7.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.402  -6.423   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.130  -7.291   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.743  -6.623   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.471  -7.491   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.586  -9.027   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.083  -6.823   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.033  -5.288   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       1.189  -7.691   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.577  -7.024   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.693  -5.488   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.421  -4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.536  -3.084   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.264  -2.216   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.380  -0.681   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.892   0.187   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.777   1.723   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.767  -0.013   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.883   1.523   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.040  -0.881   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.427  -0.213   0.000  0.00  0.00           O+0
HETATM   40  S   UNK     0       5.699  -1.081   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0       4.831  -2.353   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.567   0.191   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.971  -1.949   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.924  -2.417   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.196  -3.285   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.849  -7.892   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.733  -9.427   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.237  -7.224   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.509  -8.092   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.897  -7.424   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.169  -8.292   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.556  -7.625   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.829  -8.493   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.216  -7.825   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.488  -8.693   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.876  -8.025   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.148  -8.893   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.536  -8.225   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      19.808  -9.093   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.196  -8.426   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      22.468  -9.294   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      23.856  -8.626   0.000  0.00  0.00           C+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                                                       
CONECT   16   15   17                                                       
CONECT   17   16   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   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   46                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   44                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   38   31   45                                                  
CONECT   45   44                                                            
CONECT   46   28   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   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   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  124    0
END
Download

3D PDB for HMDB0260217 ([(2R,3R,4S,5S,6R)-3,5-Dihydroxy-2-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate)

COMPND    HMDB0260217
HETATM    1  C1  UNL     1      -6.105  -3.092  -2.635  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.470  -2.854  -3.990  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.521  -3.997  -4.255  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.823  -3.871  -5.575  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.884  -5.029  -5.770  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.810  -5.101  -4.714  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.944  -3.887  -4.673  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.104  -3.968  -3.616  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.455  -4.111  -2.221  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.342  -2.982  -1.800  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.826  -3.299  -0.382  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.727  -2.252   0.151  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.201  -0.880   0.271  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.111  -0.604   1.200  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.546  -1.452   2.026  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.572  -0.869   2.869  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.473  -0.384   1.950  1.00  0.00           O  
HETATM   18  C17 UNL     1       1.216  -1.930   3.757  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.308  -2.277   4.892  1.00  0.00           C  
HETATM   20  O2  UNL     1      -0.827  -2.954   4.522  1.00  0.00           O  
HETATM   21  C19 UNL     1      -1.625  -3.126   5.654  1.00  0.00           C  
HETATM   22  O3  UNL     1      -2.851  -2.447   5.484  1.00  0.00           O  
HETATM   23  C20 UNL     1      -3.436  -2.959   4.326  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.575  -2.109   3.809  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.084  -0.845   3.529  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.913  -4.386   4.542  1.00  0.00           C  
HETATM   27  O5  UNL     1      -5.282  -4.410   4.411  1.00  0.00           O  
HETATM   28  C23 UNL     1      -3.466  -4.739   5.969  1.00  0.00           C  
HETATM   29  O6  UNL     1      -4.025  -3.769   6.776  1.00  0.00           O  
HETATM   30  S1  UNL     1      -5.155  -4.309   7.859  1.00  0.00           S  
HETATM   31  O7  UNL     1      -4.556  -5.098   8.995  1.00  0.00           O  
HETATM   32  O8  UNL     1      -6.226  -5.163   7.247  1.00  0.00           O  
HETATM   33  O9  UNL     1      -5.857  -2.927   8.561  1.00  0.00           O  
HETATM   34  C24 UNL     1      -1.935  -4.576   5.926  1.00  0.00           C  
HETATM   35  O10 UNL     1      -1.430  -4.963   7.172  1.00  0.00           O  
HETATM   36  N1  UNL     1       2.359  -1.226   4.378  1.00  0.00           N  
HETATM   37  C25 UNL     1       3.647  -1.258   3.791  1.00  0.00           C  
HETATM   38  O11 UNL     1       3.782  -1.901   2.730  1.00  0.00           O  
HETATM   39  C26 UNL     1       4.812  -0.565   4.373  1.00  0.00           C  
HETATM   40  O12 UNL     1       4.493  -0.331   5.741  1.00  0.00           O  
HETATM   41  C27 UNL     1       4.982   0.815   3.750  1.00  0.00           C  
HETATM   42  C28 UNL     1       5.180   0.791   2.263  1.00  0.00           C  
HETATM   43  C29 UNL     1       5.270   2.199   1.713  1.00  0.00           C  
HETATM   44  C30 UNL     1       6.418   3.002   2.246  1.00  0.00           C  
HETATM   45  C31 UNL     1       6.393   4.421   1.731  1.00  0.00           C  
HETATM   46  C32 UNL     1       6.436   4.538   0.242  1.00  0.00           C  
HETATM   47  C33 UNL     1       6.361   6.002  -0.196  1.00  0.00           C  
HETATM   48  C34 UNL     1       6.355   6.054  -1.704  1.00  0.00           C  
HETATM   49  C35 UNL     1       6.235   7.473  -2.215  1.00  0.00           C  
HETATM   50  C36 UNL     1       4.975   8.135  -1.709  1.00  0.00           C  
HETATM   51  C37 UNL     1       3.708   7.462  -2.083  1.00  0.00           C  
HETATM   52  C38 UNL     1       3.431   7.378  -3.548  1.00  0.00           C  
HETATM   53  C39 UNL     1       2.112   6.655  -3.773  1.00  0.00           C  
HETATM   54  C40 UNL     1       2.159   5.235  -3.249  1.00  0.00           C  
HETATM   55  C41 UNL     1       3.209   4.423  -3.969  1.00  0.00           C  
HETATM   56  C42 UNL     1       3.295   3.048  -3.400  1.00  0.00           C  
HETATM   57  C43 UNL     1       2.047   2.240  -3.470  1.00  0.00           C  
HETATM   58  C44 UNL     1       1.517   1.966  -4.836  1.00  0.00           C  
HETATM   59  C45 UNL     1       0.262   1.111  -4.733  1.00  0.00           C  
HETATM   60  C46 UNL     1      -0.302   0.800  -6.103  1.00  0.00           C  
HETATM   61  C47 UNL     1      -0.680   2.063  -6.843  1.00  0.00           C  
HETATM   62  C48 UNL     1      -1.727   2.842  -6.084  1.00  0.00           C  
HETATM   63  H1  UNL     1      -7.126  -3.501  -2.716  1.00  0.00           H  
HETATM   64  H2  UNL     1      -5.517  -3.818  -2.018  1.00  0.00           H  
HETATM   65  H3  UNL     1      -6.124  -2.157  -2.008  1.00  0.00           H  
HETATM   66  H4  UNL     1      -4.859  -1.921  -3.886  1.00  0.00           H  
HETATM   67  H5  UNL     1      -6.192  -2.760  -4.801  1.00  0.00           H  
HETATM   68  H6  UNL     1      -5.131  -4.946  -4.325  1.00  0.00           H  
HETATM   69  H7  UNL     1      -3.896  -4.119  -3.381  1.00  0.00           H  
HETATM   70  H8  UNL     1      -3.323  -2.889  -5.712  1.00  0.00           H  
HETATM   71  H9  UNL     1      -4.595  -3.943  -6.367  1.00  0.00           H  
HETATM   72  H10 UNL     1      -2.370  -4.979  -6.758  1.00  0.00           H  
HETATM   73  H11 UNL     1      -3.488  -5.959  -5.784  1.00  0.00           H  
HETATM   74  H12 UNL     1      -1.149  -5.980  -4.883  1.00  0.00           H  
HETATM   75  H13 UNL     1      -2.295  -5.272  -3.740  1.00  0.00           H  
HETATM   76  H14 UNL     1      -1.491  -2.935  -4.573  1.00  0.00           H  
HETATM   77  H15 UNL     1      -0.404  -3.816  -5.652  1.00  0.00           H  
HETATM   78  H16 UNL     1       0.844  -3.172  -3.639  1.00  0.00           H  
HETATM   79  H17 UNL     1       0.662  -4.935  -3.805  1.00  0.00           H  
HETATM   80  H18 UNL     1      -0.899  -5.106  -2.033  1.00  0.00           H  
HETATM   81  H19 UNL     1       0.448  -4.047  -1.544  1.00  0.00           H  
HETATM   82  H20 UNL     1      -2.173  -2.749  -2.489  1.00  0.00           H  
HETATM   83  H21 UNL     1      -0.769  -2.013  -1.716  1.00  0.00           H  
HETATM   84  H22 UNL     1      -1.007  -3.614   0.246  1.00  0.00           H  
HETATM   85  H23 UNL     1      -2.469  -4.226  -0.513  1.00  0.00           H  
HETATM   86  H24 UNL     1      -3.663  -2.228  -0.489  1.00  0.00           H  
HETATM   87  H25 UNL     1      -3.080  -2.593   1.151  1.00  0.00           H  
HETATM   88  H26 UNL     1      -3.019  -0.134   0.545  1.00  0.00           H  
HETATM   89  H27 UNL     1      -1.928  -0.549  -0.769  1.00  0.00           H  
HETATM   90  H28 UNL     1      -0.756   0.467   1.158  1.00  0.00           H  
HETATM   91  H29 UNL     1      -0.809  -2.458   2.154  1.00  0.00           H  
HETATM   92  H30 UNL     1       0.095  -0.136   3.526  1.00  0.00           H  
HETATM   93  H31 UNL     1       1.270  -0.619   1.034  1.00  0.00           H  
HETATM   94  H32 UNL     1       1.515  -2.799   3.191  1.00  0.00           H  
HETATM   95  H33 UNL     1       0.871  -2.976   5.585  1.00  0.00           H  
HETATM   96  H34 UNL     1       0.096  -1.395   5.546  1.00  0.00           H  
HETATM   97  H35 UNL     1      -1.173  -2.693   6.564  1.00  0.00           H  
HETATM   98  H36 UNL     1      -2.683  -2.995   3.516  1.00  0.00           H  
HETATM   99  H37 UNL     1      -4.845  -2.566   2.811  1.00  0.00           H  
HETATM  100  H38 UNL     1      -5.455  -2.118   4.482  1.00  0.00           H  
HETATM  101  H39 UNL     1      -3.102  -0.898   3.434  1.00  0.00           H  
HETATM  102  H40 UNL     1      -3.425  -5.115   3.875  1.00  0.00           H  
HETATM  103  H41 UNL     1      -5.520  -4.594   3.449  1.00  0.00           H  
HETATM  104  H42 UNL     1      -3.743  -5.762   6.163  1.00  0.00           H  
HETATM  105  H43 UNL     1      -5.724  -2.139   7.984  1.00  0.00           H  
HETATM  106  H44 UNL     1      -1.518  -5.251   5.143  1.00  0.00           H  
HETATM  107  H45 UNL     1      -1.369  -4.163   7.751  1.00  0.00           H  
HETATM  108  H46 UNL     1       2.241  -0.688   5.263  1.00  0.00           H  
HETATM  109  H47 UNL     1       5.764  -1.080   4.338  1.00  0.00           H  
HETATM  110  H48 UNL     1       5.086  -0.924   6.257  1.00  0.00           H  
HETATM  111  H49 UNL     1       5.915   1.224   4.223  1.00  0.00           H  
HETATM  112  H50 UNL     1       4.172   1.501   3.975  1.00  0.00           H  
HETATM  113  H51 UNL     1       4.329   0.299   1.779  1.00  0.00           H  
HETATM  114  H52 UNL     1       6.154   0.299   2.008  1.00  0.00           H  
HETATM  115  H53 UNL     1       5.365   2.157   0.588  1.00  0.00           H  
HETATM  116  H54 UNL     1       4.332   2.785   1.892  1.00  0.00           H  
HETATM  117  H55 UNL     1       7.379   2.560   1.851  1.00  0.00           H  
HETATM  118  H56 UNL     1       6.467   2.964   3.334  1.00  0.00           H  
HETATM  119  H57 UNL     1       7.297   4.917   2.152  1.00  0.00           H  
HETATM  120  H58 UNL     1       5.451   4.946   2.065  1.00  0.00           H  
HETATM  121  H59 UNL     1       7.311   4.050  -0.228  1.00  0.00           H  
HETATM  122  H60 UNL     1       5.538   4.025  -0.166  1.00  0.00           H  
HETATM  123  H61 UNL     1       7.275   6.519   0.151  1.00  0.00           H  
HETATM  124  H62 UNL     1       5.494   6.491   0.280  1.00  0.00           H  
HETATM  125  H63 UNL     1       5.584   5.375  -2.046  1.00  0.00           H  
HETATM  126  H64 UNL     1       7.340   5.675  -2.047  1.00  0.00           H  
HETATM  127  H65 UNL     1       7.091   8.050  -1.810  1.00  0.00           H  
HETATM  128  H66 UNL     1       6.300   7.461  -3.300  1.00  0.00           H  
HETATM  129  H67 UNL     1       5.023   8.279  -0.624  1.00  0.00           H  
HETATM  130  H68 UNL     1       4.970   9.162  -2.174  1.00  0.00           H  
HETATM  131  H69 UNL     1       2.878   8.097  -1.651  1.00  0.00           H  
HETATM  132  H70 UNL     1       3.626   6.490  -1.549  1.00  0.00           H  
HETATM  133  H71 UNL     1       3.251   8.432  -3.904  1.00  0.00           H  
HETATM  134  H72 UNL     1       4.217   6.957  -4.167  1.00  0.00           H  
HETATM  135  H73 UNL     1       1.278   7.224  -3.340  1.00  0.00           H  
HETATM  136  H74 UNL     1       1.953   6.601  -4.868  1.00  0.00           H  
HETATM  137  H75 UNL     1       1.170   4.787  -3.485  1.00  0.00           H  
HETATM  138  H76 UNL     1       2.290   5.140  -2.176  1.00  0.00           H  
HETATM  139  H77 UNL     1       4.178   4.923  -3.866  1.00  0.00           H  
HETATM  140  H78 UNL     1       2.881   4.388  -5.039  1.00  0.00           H  
HETATM  141  H79 UNL     1       4.103   2.442  -3.888  1.00  0.00           H  
HETATM  142  H80 UNL     1       3.595   3.089  -2.327  1.00  0.00           H  
HETATM  143  H81 UNL     1       2.181   1.307  -2.877  1.00  0.00           H  
HETATM  144  H82 UNL     1       1.267   2.818  -2.888  1.00  0.00           H  
HETATM  145  H83 UNL     1       2.276   1.317  -5.366  1.00  0.00           H  
HETATM  146  H84 UNL     1       1.356   2.859  -5.436  1.00  0.00           H  
HETATM  147  H85 UNL     1       0.515   0.136  -4.240  1.00  0.00           H  
HETATM  148  H86 UNL     1      -0.498   1.587  -4.101  1.00  0.00           H  
HETATM  149  H87 UNL     1       0.426   0.226  -6.703  1.00  0.00           H  
HETATM  150  H88 UNL     1      -1.238   0.198  -6.015  1.00  0.00           H  
HETATM  151  H89 UNL     1      -1.160   1.739  -7.799  1.00  0.00           H  
HETATM  152  H90 UNL     1       0.159   2.715  -7.092  1.00  0.00           H  
HETATM  153  H91 UNL     1      -2.001   3.749  -6.648  1.00  0.00           H  
HETATM  154  H92 UNL     1      -2.601   2.202  -5.901  1.00  0.00           H  
HETATM  155  H93 UNL     1      -1.272   3.175  -5.121  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6   72   73
CONECT    6    7   74   75
CONECT    7    8   76   77
CONECT    8    9   78   79
CONECT    9   10   80   81
CONECT   10   11   82   83
CONECT   11   12   84   85
CONECT   12   13   86   87
CONECT   13   14   88   89
CONECT   14   15   15   90
CONECT   15   16   91
CONECT   16   17   18   92
CONECT   17   93
CONECT   18   19   36   94
CONECT   19   20   95   96
CONECT   20   21
CONECT   21   22   34   97
CONECT   22   23
CONECT   23   24   26   98
CONECT   24   25   99  100
CONECT   25  101
CONECT   26   27   28  102
CONECT   27  103
CONECT   28   29   34  104
CONECT   29   30
CONECT   30   31   31   32   32
CONECT   30   33
CONECT   33  105
CONECT   34   35  106
CONECT   35  107
CONECT   36   37  108
CONECT   37   38   38   39
CONECT   39   40   41  109
CONECT   40  110
CONECT   41   42  111  112
CONECT   42   43  113  114
CONECT   43   44  115  116
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47  121  122
CONECT   47   48  123  124
CONECT   48   49  125  126
CONECT   49   50  127  128
CONECT   50   51  129  130
CONECT   51   52  131  132
CONECT   52   53  133  134
CONECT   53   54  135  136
CONECT   54   55  137  138
CONECT   55   56  139  140
CONECT   56   57  141  142
CONECT   57   58  143  144
CONECT   58   59  145  146
CONECT   59   60  147  148
CONECT   60   61  149  150
CONECT   61   62  151  152
CONECT   62  153  154  155
END
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SMILES for HMDB0260217 ([(2R,3R,4S,5S,6R)-3,5-Dihydroxy-2-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate)

CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)C(O)C=CCCCCCCCCCCCCC
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INCHI for HMDB0260217 ([(2R,3R,4S,5S,6R)-3,5-Dihydroxy-2-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate)

InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidateGenerator
N-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulphooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidateGenerator
N-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulphooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acidGenerator
Chemical FormulaC48H93NO12S
Average Molecular Weight908.33
Monoisotopic Molecular Weight907.641848613
IUPAC Name(3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxytetracosanamido)octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxidanesulfonic acid
Traditional Name(3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxytetracosanamido)octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)C(O)C=CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)
InChI KeyQTTLKKFUOJQIRB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassGlycosphingolipids
Direct ParentGlycosphingolipids
Alternative Parents
Substituents
  • Glycosphingolipid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide
  • Fatty acyl
  • Oxane
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Acetal
  • Carboximidic acid
  • Carboximidic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 CompoundNot Available
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]