NP-MRD: Showing NP-Card for Trihexosylceramide (d18:1/22:0) (NP0087253)

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Record Information

Version

2.0

Created at

2022-05-11 16:44:24 UTC

Updated at

2022-05-11 16:44:24 UTC

NP-MRD ID

NP0087253

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trihexosylceramide (d18:1/22:0)

Description

Trihexosylceramide (d18:1/22:0) 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. Trihexosylceramide (d18:1/22:0) Is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921082D          

 77 79  0  0  0  0            999 V2000
  -10.7097   17.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6122   14.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0407   16.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8596   15.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906   14.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6191   16.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380   15.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8665   16.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   14.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1976   16.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9555   16.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691   17.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7778   13.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8718   15.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5408   15.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7081   17.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2934   15.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4398   14.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4503   16.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6210   13.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   14.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123   17.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1192   15.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
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M  END

     RDKit          3D

186188  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652305221921082D          

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    3.5897   16.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5408   15.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4572   14.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709   15.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6977   15.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7046   14.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183   14.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0287   16.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8545   15.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6140   14.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   15.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0356   14.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761   15.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   15.6090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7081   17.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002   17.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4468   13.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605   13.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   16.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2934   15.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1262   14.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4398   14.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4503   16.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6210   13.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   14.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123   17.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   14.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1192   15.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329   16.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1925   15.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2830   14.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6071   16.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  2  0  0  0  0
 36 34  1  0  0  0  0
 41 40  1  0  0  0  0
 35 42  1  4  0  0  0
 42 41  1  0  0  0  0
 43 37  1  0  0  0  0
 44 38  1  0  0  0  0
 45 39  1  0  0  0  0
 46 36  1  0  0  0  0
 47 43  1  0  0  0  0
 48 47  1  0  0  0  0
 51 48  1  0  0  0  0
 52 49  1  0  0  0  0
 53 50  1  0  0  0  0
 54 44  1  0  0  0  0
 54 49  1  0  0  0  0
 55 45  1  0  0  0  0
 55 50  1  0  0  0  0
 56 52  1  0  0  0  0
 57 51  1  0  0  0  0
 58 53  1  0  0  0  0
 59 41  1  4  0  0  0
 59 46  2  0  0  0  0
 60 37  1  0  0  0  0
 61 38  1  0  0  0  0
 62 39  1  0  0  0  0
 63 42  1  0  0  0  0
 64 46  1  0  0  0  0
 65 47  1  0  0  0  0
 66 48  1  0  0  0  0
 67 49  1  0  0  0  0
 68 50  1  0  0  0  0
 69 51  1  0  0  0  0
 70 52  1  0  0  0  0
 71 53  1  0  0  0  0
 72 40  1  0  0  0  0
 72 56  1  0  0  0  0
 73 43  1  0  0  0  0
 73 57  1  0  0  0  0
 74 44  1  0  0  0  0
 74 56  1  0  0  0  0
 75 45  1  0  0  0  0
 75 58  1  0  0  0  0
 76 55  1  0  0  0  0
 76 57  1  0  0  0  0
 77 54  1  0  0  0  0
 77 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087253

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(O)=NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C58H109NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-46(64)59-41(42(63)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)40-72-56-52(70)49(67)54(44(38-61)74-56)77-58-53(71)50(68)55(45(39-62)75-58)76-57-51(69)48(66)47(65)43(37-60)73-57/h33,35,41-45,47-58,60-63,65-71H,3-32,34,36-40H2,1-2H3,(H,59,64)

> <INCHI_KEY>
IPRFVQMZNCETMH-UHFFFAOYSA-N

> <FORMULA>
C58H109NO18

> <MOLECULAR_WEIGHT>
1108.482

> <EXACT_MASS>
1107.764465689

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
186

> <JCHEM_AVERAGE_POLARIZABILITY>
132.43427729486052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{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}docosanimidic acid

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
9.039864323666668

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.799728536904567

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.811293115758736

> <JCHEM_PKA_STRONGEST_BASIC>
2.599963757760453

> <JCHEM_POLAR_SURFACE_AREA>
310.50000000000006

> <JCHEM_REFRACTIVITY>
291.14329999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{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}docosanimidic 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     -19.991  31.840   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.343  27.965   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.743  30.939   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.938  28.596   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.338  31.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.689  27.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.089  30.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.284  28.326   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.684  31.300   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.036  27.424   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.435  30.398   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.631  28.055   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.031  31.029   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.382  27.154   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.782  30.128   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.977  27.785   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.377  30.759   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.128  29.858   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.723  30.489   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.475  29.587   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.070  30.218   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.821  29.317   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.728  26.884   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.416  29.948   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.323  27.515   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.167  29.047   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.925  26.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.238  29.677   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.330  27.244   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.394  31.210   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.579  26.343   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.798  31.840   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.984  26.974   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.047  30.939   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.233  26.073   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.452  31.570   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.184  31.210   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.569  32.291   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.252  25.622   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.198  28.866   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.794  28.235   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.637  26.703   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.027  29.677   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.413  30.759   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.408  27.154   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.701  30.669   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.276  28.776   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.120  27.244   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.506  28.326   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.969  29.317   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.715  26.613   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.101  27.695   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.720  30.218   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.662  29.858   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.813  27.785   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.852  28.596   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.466  27.515   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.315  29.587   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0       6.545  29.137   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0      25.588  31.840   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      12.320  33.192   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      19.501  24.721   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.886  25.802   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.106  31.300   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      26.681  29.407   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      26.369  26.343   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      15.754  27.424   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      21.374  29.948   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      23.559  25.081   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      12.945  26.163   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      18.876  31.750   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      10.447  27.965   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      22.623  29.047   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      12.008  30.128   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      17.159  28.055   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      21.062  26.884   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      16.067  30.489   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    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   23                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   24                                                       
CONECT   23   16   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   36                                                       
CONECT   35   33   42                                                       
CONECT   36   34   46                                                       
CONECT   37   43   60                                                       
CONECT   38   44   61                                                       
CONECT   39   45   62                                                       
CONECT   40   41   72                                                       
CONECT   41   40   42   59                                                  
CONECT   42   35   41   63                                                  
CONECT   43   37   47   73                                                  
CONECT   44   38   54   74                                                  
CONECT   45   39   55   75                                                  
CONECT   46   36   59   64                                                  
CONECT   47   43   48   65                                                  
CONECT   48   47   51   66                                                  
CONECT   49   52   54   67                                                  
CONECT   50   53   55   68                                                  
CONECT   51   48   57   69                                                  
CONECT   52   49   56   70                                                  
CONECT   53   50   58   71                                                  
CONECT   54   44   49   77                                                  
CONECT   55   45   50   76                                                  
CONECT   56   52   72   74                                                  
CONECT   57   51   73   76                                                  
CONECT   58   53   75   77                                                  
CONECT   59   41   46                                                       
CONECT   60   37                                                            
CONECT   61   38                                                            
CONECT   62   39                                                            
CONECT   63   42                                                            
CONECT   64   46                                                            
CONECT   65   47                                                            
CONECT   66   48                                                            
CONECT   67   49                                                            
CONECT   68   50                                                            
CONECT   69   51                                                            
CONECT   70   52                                                            
CONECT   71   53                                                            
CONECT   72   40   56                                                       
CONECT   73   43   57                                                       
CONECT   74   44   56                                                       
CONECT   75   45   58                                                       
CONECT   76   55   57                                                       
CONECT   77   54   58                                                       
MASTER        0    0    0    0    0    0    0    0   77    0  158    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₁₀₉NO₁₈

Average Mass

1108.4820 Da

Monoisotopic Mass

1107.76447 Da

IUPAC Name

N-{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}docosanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(O)=NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C58H109NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-46(64)59-41(42(63)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)40-72-56-52(70)49(67)54(44(38-61)74-56)77-58-53(71)50(68)55(45(39-62)75-58)76-57-51(69)48(66)47(65)43(37-60)73-57/h33,35,41-45,47-58,60-63,65-71H,3-32,34,36-40H2,1-2H3,(H,59,64)

InChI Key

IPRFVQMZNCETMH-UHFFFAOYSA-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 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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosphingolipids

Alternative Parents

Substituents

Glycosphingolipid
Oligosaccharide
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen compound
Organopnictogen 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	5.82	ALOGPS
logP	9.04	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	5.81	ChemAxon
pKa (Strongest Basic)	2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	310.5 Å²	ChemAxon
Rotatable Bond Count	45	ChemAxon
Refractivity	291.14 m³·mol⁻¹	ChemAxon
Polarizability	132.43 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023475

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

73657644

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Trihexosylceramide (d18:1/22:0) (NP0087253)

MOL for NP0087253 (Trihexosylceramide (d18:1/22:0))

3D MOL for NP0087253 (Trihexosylceramide (d18:1/22:0))

3D SDF for NP0087253 (Trihexosylceramide (d18:1/22:0))

3D-SDF for NP0087253 (Trihexosylceramide (d18:1/22:0))

PDB for NP0087253 (Trihexosylceramide (d18:1/22:0))

3D PDB for NP0087253 (Trihexosylceramide (d18:1/22:0))

SMILES for NP0087253 (Trihexosylceramide (d18:1/22:0))

INCHI for NP0087253 (Trihexosylceramide (d18:1/22:0))

Structure for NP0087253 (Trihexosylceramide (d18:1/22:0))

3D Structure for NP0087253 (Trihexosylceramide (d18:1/22:0))