NP-MRD: Showing NP-Card for Trihexosylceramide (d18:1/24:1(15Z)) (NP0087254)

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Record Information

Version

2.0

Created at

2022-05-11 16:44:26 UTC

Updated at

2022-05-11 16:44:26 UTC

NP-MRD ID

NP0087254

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trihexosylceramide (d18:1/24:1(15Z))

Description

Trihexosylceramide (d18:1/24:1(15Z)), also known as globotriaosylceramide or ceramide trihexoside, 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. Trihexosylceramide (d18:1/24:1(15Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa). Trihexosylceramide (d18:1/24:1(15Z)) was first documented in 1984 (PMID: 6423755). Although normal human colonic epithelial cells lack the glycosphingolipid Trihexosylceramide (d18:1/24:1(15Z)) (Gb(3)), this molecule is highly expressed in metastatic colon cancer (PubMed ID 16365318 ) (PMID: 15102080) (PMID: 12427118).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220042D          

 79 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

190192  0  0  0  0  0  0  0  0999 V2000
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   -1.2375  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500  -11.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375  -13.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375  -15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500  -15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375  -16.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500  -17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375  -17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500  -18.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375  -19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
 71 72  1  0  0  0  0
  7  8  1  0  0  0  0
  1  2  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 16 18  1  0  0  0  0
 34 35  1  0  0  0  0
 12 13  1  0  0  0  0
 75 76  1  0  0  0  0
 10 11  1  0  0  0  0
 35 36  1  0  0  0  0
  6  7  1  0  0  0  0
 77 78  1  0  0  0  0
 36 37  1  0  0  0  0
 57 58  1  0  0  0  0
 37 40  1  0  0  0  0
 19 20  1  0  0  0  0
  3  4  1  0  0  0  0
 64 65  1  0  0  0  0
 22 23  1  0  0  0  0
 60 61  1  0  0  0  0
 21 22  1  0  0  0  0
 37 38  1  0  0  0  0
 42 44  1  0  0  0  0
 30 31  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  1  0  0  0  0
 23 26  1  0  0  0  0
 33 46  1  0  0  0  0
 65 66  1  0  0  0  0
 52 21  1  0  0  0  0
 66 67  1  0  0  0  0
 48 28  1  0  0  0  0
 55 56  2  0  0  0  0
 29 30  1  0  0  0  0
 11 12  1  0  0  0  0
 28 29  1  0  0  0  0
 70 71  2  0  0  0  0
 68 69  1  0  0  0  0
 18 19  1  0  0  0  0
 30 33  1  0  0  0  0
  9 10  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 74 75  1  0  0  0  0
 13 14  1  0  0  0  0
  5  6  1  0  0  0  0
 73 74  1  0  0  0  0
 54 55  1  0  0  0  0
 76 77  1  0  0  0  0
 50 52  1  0  0  0  0
 55 57  1  0  0  0  0
 59 60  1  0  0  0  0
  4  5  1  0  0  0  0
 15 16  1  0  0  0  0
 38 39  1  0  0  0  0
 78 79  1  0  0  0  0
 14 15  2  0  0  0  0
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 40 41  1  0  0  0  0
 20 21  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 48 49  1  0  0  0  0
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 72 73  1  0  0  0  0
 63 64  1  0  0  0  0
 44 45  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 46 47  1  0  0  0  0
 67 68  1  0  0  0  0
 61 62  1  0  0  0  0
 46 48  1  0  0  0  0
 27 28  1  0  0  0  0
 16 17  1  0  0  0  0
 18 54  1  0  0  0  0
 69 70  1  0  0  0  0
 26 50  1  0  0  0  0
 44 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087254

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCC\C=C\CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C60H111NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)51(69)56(46(40-63)76-58)79-60-55(73)52(70)57(47(41-64)77-60)78-59-53(71)50(68)49(67)45(39-62)75-59/h17-18,35,37,43-47,49-60,62-65,67-73H,3-16,19-34,36,38-42H2,1-2H3,(H,61,66)/b18-17+,37-35+

> <INCHI_KEY>
FZLJBZZCTNZGFA-YOPMPTLHSA-N

> <FORMULA>
C60H111NO18

> <MOLECULAR_WEIGHT>
1134.5192

> <EXACT_MASS>
1133.780115753

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
134.6937731531943

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15E)-N-[(4E)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
8.747475870000002

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210380380602713

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.763938370753882

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
307.00999999999993

> <JCHEM_REFRACTIVITY>
300.94020000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15E)-N-[(4E)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.390  17.338   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.620  16.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.390  14.671   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.620  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.390  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.620  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.390   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.620   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.390   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.620   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.390   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.390   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.620   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.390  -4.001   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.770   4.001   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000   5.335   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.310   4.001   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.160   0.000   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.470   4.001   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.240   2.667   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.470   1.334   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.470  -1.334   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.930  -1.334   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.780   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.550  -1.334   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.550   1.334   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.090   1.334   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.780   2.667   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.550   4.001   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.930   6.668   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.850   6.668   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   54  N   UNK     0      -2.310  -4.001   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      -3.080  -5.335   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.620  -5.335   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.310  -6.668   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.080  -8.002   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.310  -9.336   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.080 -10.669   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.310 -12.003   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.080 -13.337   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.310 -14.671   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.080 -16.004   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.310 -17.338   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -3.080 -18.672   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -2.310 -20.005   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.080 -21.339   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -2.310 -22.673   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -3.080 -24.006   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -2.310 -25.340   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -3.080 -26.674   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -2.310 -28.007   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -3.080 -29.341   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -2.310 -30.675   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -3.080 -32.008   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -2.310 -33.342   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -3.080 -34.676   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -2.310 -36.009   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    4    2                                                       
CONECT    4    3    5                                                       
CONECT    5    6    4                                                       
CONECT    6    7    5                                                       
CONECT    7    8    6                                                       
CONECT    8    9    7                                                       
CONECT    9    8   10                                                       
CONECT   10   11    9                                                       
CONECT   11   10   12                                                       
CONECT   12   13   11                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   16   14                                                       
CONECT   16   18   15   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   54                                                  
CONECT   19   20   18                                                       
CONECT   20   19   21                                                       
CONECT   21   22   52   20                                                  
CONECT   22   23   21                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   50                                                  
CONECT   27   26   28                                                       
CONECT   28   48   29   27                                                  
CONECT   29   30   28                                                       
CONECT   30   31   29   33                                                  
CONECT   31   32   30                                                       
CONECT   32   31                                                            
CONECT   33   34   46   30                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   40   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   44   40   43                                                  
CONECT   43   42                                                            
CONECT   44   42   45   35                                                  
CONECT   45   44                                                            
CONECT   46   33   47   48                                                  
CONECT   47   46                                                            
CONECT   48   28   49   46                                                  
CONECT   49   48                                                            
CONECT   50   51   52   26                                                  
CONECT   51   50                                                            
CONECT   52   21   53   50                                                  
CONECT   53   52                                                            
CONECT   54   55   18                                                       
CONECT   55   56   54   57                                                  
CONECT   56   55                                                            
CONECT   57   58   55                                                       
CONECT   58   57   59                                                       
CONECT   59   60   58                                                       
CONECT   60   61   59                                                       
CONECT   61   60   62                                                       
CONECT   62   63   61                                                       
CONECT   63   62   64                                                       
CONECT   64   65   63                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   69   67                                                       
CONECT   69   68   70                                                       
CONECT   70   71   69                                                       
CONECT   71   72   70                                                       
CONECT   72   71   73                                                       
CONECT   73   74   72                                                       
CONECT   74   75   73                                                       
CONECT   75   76   74                                                       
CONECT   76   75   77                                                       
CONECT   77   78   76                                                       
CONECT   78   77   79                                                       
CONECT   79   78                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  162    0
END

View in JSmol

Synonyms

Value	Source
Ceramide trihexoside	HMDB
D-Galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide	HMDB
delta-Galactosyl-1,4-delta-galactosyl-1,4-delta-glucosylceramide	HMDB
Fabry glycolipid	HMDB
Gal-alpha1->4gal-beta1->4GLC-beta1->1'cer	HMDB
Gal-alpha1->4gal-beta1->4GLC-beta1->1'cer(D18:1/24:1	HMDB
Gal-alpha1->4laccer	HMDB
Ganglioside GL3	HMDB
Gb3	HMDB
Globo-N-triaosylceramide	HMDB
Globotriaosylceramide	HMDB
Globotriglycosylceramide	HMDB
Globotriosylceramide	HMDB
Shiga toxin receptor	HMDB
N-[(4E)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enimidate	HMDB

Chemical Formula

C₆₀H₁₁₁NO₁₈

Average Mass

1134.5192 Da

Monoisotopic Mass

1133.78012 Da

IUPAC Name

(15E)-N-[(4E)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCC\C=C\CCCCCCCC

InChI Identifier

InChI=1S/C60H111NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)51(69)56(46(40-63)76-58)79-60-55(73)52(70)57(47(41-64)77-60)78-59-53(71)50(68)49(67)45(39-62)75-59/h17-18,35,37,43-47,49-60,62-65,67-73H,3-16,19-34,36,38-42H2,1-2H3,(H,61,66)/b18-17+,37-35+

InChI Key

FZLJBZZCTNZGFA-YOPMPTLHSA-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
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty amide
N-acyl-amine
Oxane
Fatty acyl
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Oxacycle
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Primary alcohol
Alcohol
Organopnictogen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic nitrogen compound
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	5.91	ALOGPS
logP	8.75	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	307.01 Å²	ChemAxon
Rotatable Bond Count	46	ChemAxon
Refractivity	300.94 m³·mol⁻¹	ChemAxon
Polarizability	134.69 Å³	ChemAxon
Number of Rings	3	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

HMDB0004883

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023476

KNApSAcK ID

Not Available

Chemspider ID

16744896

KEGG Compound ID

C04737

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

7140

PubChem Compound

20057318

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hara A, Kitazawa N, Taketomi T: Abnormalities of glycosphingolipids in mucopolysaccharidosis type III B. J Lipid Res. 1984 Feb;25(2):175-84. [PubMed:6423755 ]
Thurberg BL, Randolph Byers H, Granter SR, Phelps RG, Gordon RE, O'Callaghan M: Monitoring the 3-year efficacy of enzyme replacement therapy in fabry disease by repeated skin biopsies. J Invest Dermatol. 2004 Apr;122(4):900-8. doi: 10.1111/j.0022-202X.2004.22425.x. [PubMed:15102080 ]
Thurberg BL, Rennke H, Colvin RB, Dikman S, Gordon RE, Collins AB, Desnick RJ, O'Callaghan M: Globotriaosylceramide accumulation in the Fabry kidney is cleared from multiple cell types after enzyme replacement therapy. Kidney Int. 2002 Dec;62(6):1933-46. doi: 10.1046/j.1523-1755.2002.00675.x. [PubMed:12427118 ]

Showing NP-Card for Trihexosylceramide (d18:1/24:1(15Z)) (NP0087254)

MOL for NP0087254 (Trihexosylceramide (d18:1/24:1(15Z)))

3D MOL for NP0087254 (Trihexosylceramide (d18:1/24:1(15Z)))

3D SDF for NP0087254 (Trihexosylceramide (d18:1/24:1(15Z)))

3D-SDF for NP0087254 (Trihexosylceramide (d18:1/24:1(15Z)))

PDB for NP0087254 (Trihexosylceramide (d18:1/24:1(15Z)))

3D PDB for NP0087254 (Trihexosylceramide (d18:1/24:1(15Z)))

SMILES for NP0087254 (Trihexosylceramide (d18:1/24:1(15Z)))

INCHI for NP0087254 (Trihexosylceramide (d18:1/24:1(15Z)))

Structure for NP0087254 (Trihexosylceramide (d18:1/24:1(15Z)))

3D Structure for NP0087254 (Trihexosylceramide (d18:1/24:1(15Z)))