NP-MRD: Showing NP-Card for Tetrahexosylceramide (d18:1/20:0) (NP0087323)

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Record Information

Version

1.0

Created at

2022-05-11 16:46:32 UTC

Updated at

2022-05-11 16:46:32 UTC

NP-MRD ID

NP0087323

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tetrahexosylceramide (d18:1/20:0)

Description

Tetrahexosylceramide (d18:1/20:0) Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety. Tetrahexosylceramide (d18:1/20:0) Is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921142D          

111114  0  0  1  0            999 V2000
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M  END

     RDKit          3D

207210  0  0  0  0  0  0  0  0999 V2000
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 89207  1  0
M  END


  Mrv1652305221921142D          

111114  0  0  1  0            999 V2000
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   29.2933   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 54101  1  6  0  0  0
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 64111  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0087323

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](O)(C=CCCCCCCCCCCCCC)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)C1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C64H118N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(73)66-42(43(72)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-82-62-55(79)53(77)58(46(38-69)85-62)87-63-56(80)54(78)59(47(39-70)86-63)88-64-57(81)60(51(75)45(37-68)84-64)89-61-49(65-41(3)71)52(76)50(74)44(36-67)83-61/h32,34,42-47,49-64,67-70,72,74-81H,4-31,33,35-40H2,1-3H3,(H,65,71)(H,66,73)/t42-,43+,44+,45+,46+,47+,49+,50-,51-,52+,53+,54+,55?,56+,57+,58+,59-,60-,61-,62+,63-,64+/m0/s1

> <INCHI_KEY>
RVUZWHFMFKLQMQ-JELCJOSESA-N

> <FORMULA>
C64H118N2O23

> <MOLECULAR_WEIGHT>
1283.6213

> <EXACT_MASS>
1282.812538092

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
207

> <JCHEM_AVERAGE_POLARIZABILITY>
146.16005321653088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R)-1-{[(2R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanimidic acid

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
6.9114602813333335

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.998321155759319

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.35574840514092

> <JCHEM_PKA_STRONGEST_BASIC>
2.599468057399675

> <JCHEM_POLAR_SURFACE_AREA>
402.01000000000016

> <JCHEM_REFRACTIVITY>
325.9775999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R)-1-{[(2R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      54.681  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.676  29.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      53.347  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      53.347  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005  10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      52.013  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      52.013   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673  10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      50.680   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      50.680   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.340  10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      49.346   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.007  10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.341  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.675  10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      49.346   5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.008  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.012   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.342  10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.012   7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.676  10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      46.679   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.009  10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      46.679  10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.343  10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      45.345  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.677  10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      45.345  12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      40.010  10.780   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.007  28.490   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.675  23.870   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.009  14.630   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.677  22.330   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      41.344  13.090   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.676  30.800   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.678  12.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.011  13.090   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.341  29.260   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.008  24.640   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      37.343  15.400   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      37.343  21.560   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      41.344  10.010   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.008  30.800   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.341  30.800   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.008  26.180   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.675  31.570   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      38.677  17.710   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.676  21.560   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      40.010  16.940   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      34.676  20.020   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      34.676  26.180   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      37.343  16.940   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      36.009  22.330   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.342  26.950   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      32.008  29.260   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      40.010  15.400   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      36.009  19.250   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      34.676  24.640   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      33.342  31.570   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      42.678  10.780   0.000  0.00  0.00           N+0
HETATM   67  O   UNK     0      28.007  26.950   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      29.341  24.640   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      36.009  13.090   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      40.010  21.560   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      36.009  31.570   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      44.011  14.630   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      41.344   8.470   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      28.007  31.570   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      30.675  26.950   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      30.675  33.110   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      38.677  19.250   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      33.342  22.330   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      41.344  17.710   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      33.342  19.250   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      36.009  26.950   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      41.344  14.630   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      30.675  28.490   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      33.342  23.870   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      38.677  14.630   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      37.343  20.020   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      36.009  17.710   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      36.009  23.870   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      33.342  28.490   0.000  0.00  0.00           O+0
HETATM   90  H   UNK     0      42.678  13.860   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      44.011  11.550   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      28.007  30.030   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      30.675  25.410   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      36.009  16.170   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      37.343  23.100   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      32.008  32.340   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      29.341  32.340   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      32.008  27.720   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      30.675  30.030   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      37.343  18.480   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      34.676  23.100   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      40.010  18.480   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      33.342  20.790   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      34.676  27.720   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      38.677  16.170   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      36.009  20.790   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      33.342  25.410   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      33.342  30.030   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      41.344  16.170   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0      34.676  18.480   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      36.009  25.410   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   41                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   22                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   23                                                       
CONECT   22   17   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32   43                                                       
CONECT   35   33   48                                                       
CONECT   36   44   67                                                       
CONECT   37   45   68                                                       
CONECT   38   46   69                                                       
CONECT   39   47   70                                                       
CONECT   40   42   82                                                       
CONECT   41    3   65   71                                                  
CONECT   42   40   43   66   90                                             
CONECT   43   34   42   72   91                                             
CONECT   44   36   50   83   92                                             
CONECT   45   37   51   84   93                                             
CONECT   46   38   58   85   94                                             
CONECT   47   39   59   86   95                                             
CONECT   48   35   66   73                                                  
CONECT   49   52   61   65   96                                             
CONECT   50   44   52   74   97                                             
CONECT   51   45   60   75   98                                             
CONECT   52   49   50   76   99                                             
CONECT   53   55   58   77  100                                             
CONECT   54   56   59   78  101                                             
CONECT   55   53   62   79  102                                             
CONECT   56   54   63   80  103                                             
CONECT   57   60   64   81  104                                             
CONECT   58   46   53   87  105                                             
CONECT   59   47   54   88  106                                             
CONECT   60   51   57   89  107                                             
CONECT   61   49   83   89  108                                             
CONECT   62   55   82   85  109                                             
CONECT   63   56   86   87  110                                             
CONECT   64   57   84   88  111                                             
CONECT   65   41   49                                                       
CONECT   66   42   48                                                       
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   41                                                            
CONECT   72   43                                                            
CONECT   73   48                                                            
CONECT   74   50                                                            
CONECT   75   51                                                            
CONECT   76   52                                                            
CONECT   77   53                                                            
CONECT   78   54                                                            
CONECT   79   55                                                            
CONECT   80   56                                                            
CONECT   81   57                                                            
CONECT   82   40   62                                                       
CONECT   83   44   61                                                       
CONECT   84   45   64                                                       
CONECT   85   46   62                                                       
CONECT   86   47   63                                                       
CONECT   87   58   63                                                       
CONECT   88   59   64                                                       
CONECT   89   60   61                                                       
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   49                                                            
CONECT   97   50                                                            
CONECT   98   51                                                            
CONECT   99   52                                                            
CONECT  100   53                                                            
CONECT  101   54                                                            
CONECT  102   55                                                            
CONECT  103   56                                                            
CONECT  104   57                                                            
CONECT  105   58                                                            
CONECT  106   59                                                            
CONECT  107   60                                                            
CONECT  108   61                                                            
CONECT  109   62                                                            
CONECT  110   63                                                            
CONECT  111   64                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  228    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₄H₁₁₈N₂O₂₃

Average Mass

1283.6213 Da

Monoisotopic Mass

1282.81254 Da

IUPAC Name

N-[(2S,3R)-1-{[(2R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(C=CCCCCCCCCCCCCC)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)C1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C64H118N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(73)66-42(43(72)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-82-62-55(79)53(77)58(46(38-69)85-62)87-63-56(80)54(78)59(47(39-70)86-63)88-64-57(81)60(51(75)45(37-68)84-64)89-61-49(65-41(3)71)52(76)50(74)44(36-67)83-61/h32,34,42-47,49-64,67-70,72,74-81H,4-31,33,35-40H2,1-3H3,(H,65,71)(H,66,73)/t42-,43+,44+,45+,46+,47+,49+,50-,51-,52+,53+,54+,55?,56+,57+,58+,59-,60-,61-,62+,63-,64+/m0/s1

InChI Key

RVUZWHFMFKLQMQ-JELCJOSESA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosyl-N-acylsphingosines

Alternative Parents

Substituents

Glycosyl-n-acylsphingosine
Oligosaccharide
N-acyl-alpha-hexosamine
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
N-acyl-amine
Fatty amide
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.52	ALOGPS
logP	6.91	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	5.36	ChemAxon
pKa (Strongest Basic)	2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	402.01 Å²	ChemAxon
Rotatable Bond Count	47	ChemAxon
Refractivity	325.98 m³·mol⁻¹	ChemAxon
Polarizability	146.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023549

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Tetrahexosylceramide (d18:1/20:0) (NP0087323)

MOL for NP0087323 (Tetrahexosylceramide (d18:1/20:0))

3D MOL for NP0087323 (Tetrahexosylceramide (d18:1/20:0))

3D SDF for NP0087323 (Tetrahexosylceramide (d18:1/20:0))

3D-SDF for NP0087323 (Tetrahexosylceramide (d18:1/20:0))

PDB for NP0087323 (Tetrahexosylceramide (d18:1/20:0))

3D PDB for NP0087323 (Tetrahexosylceramide (d18:1/20:0))

SMILES for NP0087323 (Tetrahexosylceramide (d18:1/20:0))

INCHI for NP0087323 (Tetrahexosylceramide (d18:1/20:0))

Structure for NP0087323 (Tetrahexosylceramide (d18:1/20:0))

3D Structure for NP0087323 (Tetrahexosylceramide (d18:1/20:0))