NP-MRD: Showing NP-Card for Tetrahexosylceramide (d18:1/25:0) (NP0087329)

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Record Information

Version

2.0

Created at

2022-05-11 16:46:42 UTC

Updated at

2022-05-11 16:46:42 UTC

NP-MRD ID

NP0087329

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tetrahexosylceramide (d18:1/25:0)

Description

Tetrahexosylceramide (d18:1/25:0) 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 (d18:1/25:0) Is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921142D          

116119  0  0  1  0            999 V2000
   13.5749    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652305221921142D          

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 64 93  1  6  0  0  0
 69 93  1  1  0  0  0
 65 94  1  1  0  0  0
 66 94  1  6  0  0  0
 47 95  1  6  0  0  0
 48 96  1  1  0  0  0
 49 97  1  1  0  0  0
 50 98  1  1  0  0  0
 51 99  1  1  0  0  0
 52100  1  6  0  0  0
 54101  1  6  0  0  0
 55102  1  1  0  0  0
 56103  1  1  0  0  0
 57104  1  1  0  0  0
 58105  1  1  0  0  0
 59106  1  6  0  0  0
107 60  1  0  0  0  0
 61108  1  1  0  0  0
 62109  1  6  0  0  0
 63110  1  6  0  0  0
 64111  1  6  0  0  0
 65112  1  1  0  0  0
 66113  1  1  0  0  0
 67114  1  1  0  0  0
 68115  1  6  0  0  0
 69116  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0087329

> <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)CCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C69H128N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-53(78)71-47(48(77)39-37-35-33-31-29-27-17-15-13-11-9-7-5-2)45-87-67-60(84)58(82)63(51(43-74)90-67)92-68-61(85)59(83)64(52(44-75)91-68)93-69-62(86)65(56(80)50(42-73)89-69)94-66-54(70-46(3)76)57(81)55(79)49(41-72)88-66/h37,39,47-52,54-69,72-75,77,79-86H,4-36,38,40-45H2,1-3H3,(H,70,76)(H,71,78)/t47-,48+,49+,50+,51+,52+,54+,55-,56-,57+,58+,59+,60?,61+,62+,63+,64-,65-,66-,67+,68-,69+/m0/s1

> <INCHI_KEY>
BIDGDAHARPMCIU-HRJBGCQQSA-N

> <FORMULA>
C69H128N2O23

> <MOLECULAR_WEIGHT>
1353.7542

> <EXACT_MASS>
1352.890788412

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
222

> <JCHEM_AVERAGE_POLARIZABILITY>
156.7387208706646

> <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]pentacosanimidic acid

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
9.134303606333336

> <ALOGPS_LOGS>
-4.76

> <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>
348.9825999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-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]pentacosanimidic 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      25.340  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      70.685  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      50.680  29.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      69.351  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.007  10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      69.351  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.341  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      68.018  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.675  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      68.018   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.008  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      66.684   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.342  10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      66.684   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      65.350   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.009  10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.343  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.677  10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.010  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.344  10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.678  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.011  10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.345  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.679  10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      65.350   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      48.012  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      64.017   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      49.346  10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      64.017   7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      50.680  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      62.683   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      52.013  10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      62.683  10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      53.347  10.780   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      61.349  10.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      54.681  10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      61.349  12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      56.015  10.780   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      44.011  28.490   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      46.679  23.870   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      52.013  14.630   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      54.681  22.330   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      57.348  13.090   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      50.680  30.800   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      58.682  12.320   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      60.016  13.090   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      45.345  29.260   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      48.012  24.640   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      53.347  15.400   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      53.347  21.560   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      57.348  10.010   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      48.012  30.800   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      45.345  30.800   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      48.012  26.180   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      46.679  31.570   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      54.681  17.710   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      50.680  21.560   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      56.015  16.940   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      50.680  20.020   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      50.680  26.180   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      53.347  16.940   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      52.013  22.330   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      49.346  26.950   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      48.012  29.260   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      56.015  15.400   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      52.013  19.250   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      50.680  24.640   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0      49.346  31.570   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0      58.682  10.780   0.000  0.00  0.00           N+0
HETATM   72  O   UNK     0      44.011  26.950   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      45.345  24.640   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      52.013  13.090   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      56.015  21.560   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      52.013  31.570   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      60.016  14.630   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      57.348   8.470   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      44.011  31.570   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      46.679  26.950   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      46.679  33.110   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      54.681  19.250   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      49.346  22.330   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      57.348  17.710   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      49.346  19.250   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      52.013  26.950   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      57.348  14.630   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      46.679  28.490   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      49.346  23.870   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      54.681  14.630   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      53.347  20.020   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      52.013  17.710   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      52.013  23.870   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      49.346  28.490   0.000  0.00  0.00           O+0
HETATM   95  H   UNK     0      58.682  13.860   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      60.016  11.550   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      44.011  30.030   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      46.679  25.410   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      52.013  16.170   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      53.347  23.100   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      48.012  32.340   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      45.345  32.340   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      48.012  27.720   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      46.679  30.030   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      53.347  18.480   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      50.680  23.100   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      56.015  18.480   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      49.346  20.790   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      50.680  27.720   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0      54.681  16.170   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      52.013  20.790   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0      49.346  25.410   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0      49.346  30.030   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0      57.348  16.170   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      50.680  18.480   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      52.013  25.410   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   46                                                            
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   27                                                       
CONECT   18   16   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   28                                                       
CONECT   27   17   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   36                                                       
CONECT   35   33   37                                                       
CONECT   36   34   38                                                       
CONECT   37   35   39                                                       
CONECT   38   36   40                                                       
CONECT   39   37   48                                                       
CONECT   40   38   53                                                       
CONECT   41   49   72                                                       
CONECT   42   50   73                                                       
CONECT   43   51   74                                                       
CONECT   44   52   75                                                       
CONECT   45   47   87                                                       
CONECT   46    3   70   76                                                  
CONECT   47   45   48   71   95                                             
CONECT   48   39   47   77   96                                             
CONECT   49   41   55   88   97                                             
CONECT   50   42   56   89   98                                             
CONECT   51   43   63   90   99                                             
CONECT   52   44   64   91  100                                             
CONECT   53   40   71   78                                                  
CONECT   54   57   66   70  101                                             
CONECT   55   49   57   79  102                                             
CONECT   56   50   65   80  103                                             
CONECT   57   54   55   81  104                                             
CONECT   58   60   63   82  105                                             
CONECT   59   61   64   83  106                                             
CONECT   60   58   67   84  107                                             
CONECT   61   59   68   85  108                                             
CONECT   62   65   69   86  109                                             
CONECT   63   51   58   92  110                                             
CONECT   64   52   59   93  111                                             
CONECT   65   56   62   94  112                                             
CONECT   66   54   88   94  113                                             
CONECT   67   60   87   90  114                                             
CONECT   68   61   91   92  115                                             
CONECT   69   62   89   93  116                                             
CONECT   70   46   54                                                       
CONECT   71   47   53                                                       
CONECT   72   41                                                            
CONECT   73   42                                                            
CONECT   74   43                                                            
CONECT   75   44                                                            
CONECT   76   46                                                            
CONECT   77   48                                                            
CONECT   78   53                                                            
CONECT   79   55                                                            
CONECT   80   56                                                            
CONECT   81   57                                                            
CONECT   82   58                                                            
CONECT   83   59                                                            
CONECT   84   60                                                            
CONECT   85   61                                                            
CONECT   86   62                                                            
CONECT   87   45   67                                                       
CONECT   88   49   66                                                       
CONECT   89   50   69                                                       
CONECT   90   51   67                                                       
CONECT   91   52   68                                                       
CONECT   92   63   68                                                       
CONECT   93   64   69                                                       
CONECT   94   65   66                                                       
CONECT   95   47                                                            
CONECT   96   48                                                            
CONECT   97   49                                                            
CONECT   98   50                                                            
CONECT   99   51                                                            
CONECT  100   52                                                            
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                                                            
CONECT  112   65                                                            
CONECT  113   66                                                            
CONECT  114   67                                                            
CONECT  115   68                                                            
CONECT  116   69                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  238    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₉H₁₂₈N₂O₂₃

Average Mass

1353.7542 Da

Monoisotopic Mass

1352.89079 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]pentacosanimidic 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)CCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C69H128N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-53(78)71-47(48(77)39-37-35-33-31-29-27-17-15-13-11-9-7-5-2)45-87-67-60(84)58(82)63(51(43-74)90-67)92-68-61(85)59(83)64(52(44-75)91-68)93-69-62(86)65(56(80)50(42-73)89-69)94-66-54(70-46(3)76)57(81)55(79)49(41-72)88-66/h37,39,47-52,54-69,72-75,77,79-86H,4-36,38,40-45H2,1-3H3,(H,70,76)(H,71,78)/t47-,48+,49+,50+,51+,52+,54+,55-,56-,57+,58+,59+,60?,61+,62+,63+,64-,65-,66-,67+,68-,69+/m0/s1

InChI Key

BIDGDAHARPMCIU-HRJBGCQQSA-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	5.35	ALOGPS
logP	9.13	ChemAxon
logS	-4.8	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	52	ChemAxon
Refractivity	348.98 m³·mol⁻¹	ChemAxon
Polarizability	156.74 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

FDB023555

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 (d18:1/25:0) (NP0087329)

MOL for NP0087329 (Tetrahexosylceramide (d18:1/25:0))

3D MOL for NP0087329 (Tetrahexosylceramide (d18:1/25:0))

3D SDF for NP0087329 (Tetrahexosylceramide (d18:1/25:0))

3D-SDF for NP0087329 (Tetrahexosylceramide (d18:1/25:0))

PDB for NP0087329 (Tetrahexosylceramide (d18:1/25:0))

3D PDB for NP0087329 (Tetrahexosylceramide (d18:1/25:0))

SMILES for NP0087329 (Tetrahexosylceramide (d18:1/25:0))

INCHI for NP0087329 (Tetrahexosylceramide (d18:1/25:0))

Structure for NP0087329 (Tetrahexosylceramide (d18:1/25:0))

3D Structure for NP0087329 (Tetrahexosylceramide (d18:1/25:0))