NP-MRD: Showing NP-Card for Glucosylceramide (d18:1/12:0) (NP0087330)

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Record Information

Version

2.0

Created at

2022-05-11 16:46:44 UTC

Updated at

2022-05-11 16:46:44 UTC

NP-MRD ID

NP0087330

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glucosylceramide (d18:1/12:0)

Description

Glucosylceramide (d18:1/12:0), Also known as beta-glccer (C12) or C12 beta-glccer, 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. Glucosylceramide (d18:1/12:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa). Glucosylceramide (d18:1/12:0) was first documented in 1984 (PMID: 6423755). A D-glucosyl-N-acylsphingosine in which the ceramide N-acyl group is dodecanoyl (PMID: 3289655) (PMID: 3752966) (PMID: 3364161).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220172D          

 45 45  0  0  1  0            999 V2000
   11.0929   -6.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8024   -6.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217   -6.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2313   -6.8887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9506   -6.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6601   -6.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3794   -6.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0890   -6.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8082   -6.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5178   -6.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2371   -6.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9467   -6.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6659   -6.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3755   -6.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0947   -6.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8044   -6.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2216   -7.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2507   -5.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2605   -4.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9525   -6.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0929   -8.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
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  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 11 10  1  0  0  0  0
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  4 19  1  1  0  0  0
  3 20  1  6  0  0  0
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 35  1  1  1  0  0  0
 38 41  1  1  0  0  0
 39 42  1  1  0  0  0
 43 42  1  0  0  0  0
 40 44  1  6  0  0  0
 36 45  1  6  0  0  0
M  END

     RDKit          3D

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 28 30  1  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 30 21  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 15 74  1  0
 16 75  1  1
 17 76  1  0
 18 77  1  6
 19 78  1  0
 19 79  1  0
 21 80  1  6
 23 81  1  6
 24 82  1  0
 24 83  1  0
 25 84  1  0
 26 85  1  1
 27 86  1  0
 28 87  1  6
 29 88  1  0
 30 89  1  1
 31 90  1  0
 32 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 41104  1  0
 41105  1  0
 42106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 44111  1  0
 45112  1  0
 45113  1  0
 45114  1  0
M  END


  Mrv0541 02231220172D          

 45 45  0  0  1  0            999 V2000
   11.0929   -6.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8024   -6.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217   -6.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2313   -6.8887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9506   -6.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6601   -6.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3794   -6.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0890   -6.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8082   -6.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5178   -6.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2371   -6.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9467   -6.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6659   -6.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3755   -6.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0947   -6.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8044   -6.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5236   -6.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2332   -7.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2216   -7.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314   -5.6429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2507   -5.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2605   -4.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9603   -5.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6796   -5.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3892   -5.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1084   -5.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8180   -5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5373   -5.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2469   -5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9662   -5.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9525   -6.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6757   -5.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3950   -5.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1046   -5.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3784   -6.8635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3784   -7.6885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6639   -6.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639   -8.1010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9495   -6.8635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9495   -7.6885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6639   -8.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349   -6.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5205   -6.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349   -8.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0929   -8.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
  4 19  1  1  0  0  0
  3 20  1  6  0  0  0
 22 21  2  0  0  0  0
 20 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 40 39  1  0  0  0  0
 35  1  1  1  0  0  0
 38 41  1  1  0  0  0
 39 42  1  1  0  0  0
 43 42  1  0  0  0  0
 40 44  1  6  0  0  0
 36 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0087330

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H69NO8/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(28-44-36-35(43)34(42)33(41)31(27-38)45-36)37-32(40)26-24-22-20-17-12-10-8-6-4-2/h23,25,29-31,33-36,38-39,41-43H,3-22,24,26-28H2,1-2H3,(H,37,40)/b25-23+/t29-,30+,31+,33+,34-,35+,36+/m0/s1

> <INCHI_KEY>
IYCYEZLMOLRFAN-IUGLYQEMSA-N

> <FORMULA>
C36H69NO8

> <MOLECULAR_WEIGHT>
643.935

> <EXACT_MASS>
643.502318189

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
79.8010416121291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]dodecanamide

> <ALOGPS_LOGP>
6.44

> <JCHEM_LOGP>
7.316244838000002

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.015713374330051

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181223595454894

> <JCHEM_PKA_STRONGEST_BASIC>
0.019398339135440534

> <JCHEM_POLAR_SURFACE_AREA>
148.71

> <JCHEM_REFRACTIVITY>
179.78500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]dodecanamide

> <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  O   UNK     0      20.707 -12.042   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      22.031 -12.828   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.374 -12.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.698 -12.859   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.041 -12.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.366 -12.890   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.708 -12.136   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.033 -12.921   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.375 -12.167   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.700 -12.953   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.043 -12.198   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.367 -12.984   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.710 -12.230   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.034 -13.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.377 -12.261   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.702 -13.047   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.044 -12.293   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      43.369 -13.078   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.680 -14.399   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      23.392 -10.533   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      24.735  -9.779   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      24.753  -8.239   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      26.059 -10.565   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.402  -9.810   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.727 -10.596   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.069  -9.842   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.394 -10.628   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.736  -9.873   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.061 -10.659   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.404  -9.905   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      44.711 -12.324   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.728 -10.690   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.071  -9.936   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      39.395 -10.722   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.373 -12.812   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.373 -14.352   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.039 -12.042   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      18.039 -15.122   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.706 -12.812   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.706 -14.352   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.039 -16.662   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.372 -12.042   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.038 -12.812   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      15.372 -15.122   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      20.707 -15.122   0.000  0.00  0.00           O+0
CONECT    1    2   35                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   31                                                       
CONECT   19    4                                                            
CONECT   20    3   21                                                       
CONECT   21   22   20   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   32                                                       
CONECT   31   18                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   36   37    1                                                  
CONECT   36   35   38   45                                                  
CONECT   37   35   39                                                       
CONECT   38   36   40   41                                                  
CONECT   39   37   40   42                                                  
CONECT   40   38   39   44                                                  
CONECT   41   38                                                            
CONECT   42   39   43                                                       
CONECT   43   42                                                            
CONECT   44   40                                                            
CONECT   45   36                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   90    0
END

View in JSmol

Synonyms

Value	Source
1-O-beta-D-Glucopyranosyl-N-(dodecanoyl)sphingosine	ChEBI
beta-D-Glucosyl-N-dodecanoylsphing-4E-enine	ChEBI
beta-GlcCer (C12)	ChEBI
beta-GlcCer (C12:0)	ChEBI
C12 beta-GlcCer	ChEBI
C12-beta-Glucosyl ceramide	ChEBI
1-O-b-D-Glucopyranosyl-N-(dodecanoyl)sphingosine	Generator
1-O-Β-D-glucopyranosyl-N-(dodecanoyl)sphingosine	Generator
b-D-Glucosyl-N-dodecanoylsphing-4E-enine	Generator
Β-D-glucosyl-N-dodecanoylsphing-4E-enine	Generator
b-GlcCer (C12)	Generator
Β-glccer (C12)	Generator
b-GlcCer (C12:0)	Generator
Β-glccer (C12:0)	Generator
C12 b-GlcCer	Generator
C12 Β-glccer	Generator
C12-b-Glucosyl ceramide	Generator
C12-Β-glucosyl ceramide	Generator
b-D-Glucosyl-N-(dodecanoyl)sphingosine	HMDB
Β-D-glucosyl-N-(dodecanoyl)sphingosine	HMDB
1-O-b-D-Glucopyranosyl-ceramide	HMDB
1-O-beta-delta-Glucopyranosyl-ceramide	HMDB
Ganglioside GL1a	HMDB
Gaucher cerebroside	HMDB
GLC-beta1->1'cer	HMDB
GlcCeramide	HMDB
Glucocerebroside	HMDB
Glucosylceramide	HMDB

Chemical Formula

C₃₆H₆₉NO₈

Average Mass

643.9350 Da

Monoisotopic Mass

643.50232 Da

IUPAC Name

N-[(2S,3R,4E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]dodecanamide

Traditional Name

N-[(2S,3R,4E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]dodecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C36H69NO8/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(28-44-36-35(43)34(42)33(41)31(27-38)45-36)37-32(40)26-24-22-20-17-12-10-8-6-4-2/h23,25,29-31,33-36,38-39,41-43H,3-22,24,26-28H2,1-2H3,(H,37,40)/b25-23+/t29-,30+,31+,33+,34-,35+,36+/m0/s1

InChI Key

IYCYEZLMOLRFAN-IUGLYQEMSA-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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty amide
Fatty acyl
Monosaccharide
N-acyl-amine
Oxane
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

D-glucosyl-N-acylsphingosine (CHEBI:76297 )

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	6.44	ALOGPS
logP	7.32	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	0.019	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	148.71 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	179.78 m³·mol⁻¹	ChemAxon
Polarizability	79.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0004969

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023556

KNApSAcK ID

Not Available

Chemspider ID

16744954

KEGG Compound ID

C01190

BioCyc ID

GLUCOSYL_CERAMIDE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

7222

PubChem Compound

20057354

PDB ID

Not Available

ChEBI ID

76297

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 ]
Beutler E: Gaucher disease. Blood Rev. 1988 Mar;2(1):59-70. doi: 10.1016/0268-960x(88)90009-4. [PubMed:3289655 ]
Kaye EM, Ullman MD, Wilson ER, Barranger JA: Type 2 and type 3 Gaucher disease: a morphological and biochemical study. Ann Neurol. 1986 Aug;20(2):223-30. doi: 10.1002/ana.410200208. [PubMed:3752966 ]
Conradi NG, Kalimo H, Sourander P: Reactions of vessel walls and brain parenchyma to the accumulation of Gaucher cells in the Norrbottnian type (type III) of Gaucher disease. Acta Neuropathol. 1988;75(4):385-90. doi: 10.1007/BF00687792. [PubMed:3364161 ]

Showing NP-Card for Glucosylceramide (d18:1/12:0) (NP0087330)

MOL for NP0087330 (Glucosylceramide (d18:1/12:0))

3D MOL for NP0087330 (Glucosylceramide (d18:1/12:0))

3D SDF for NP0087330 (Glucosylceramide (d18:1/12:0))

3D-SDF for NP0087330 (Glucosylceramide (d18:1/12:0))

PDB for NP0087330 (Glucosylceramide (d18:1/12:0))

3D PDB for NP0087330 (Glucosylceramide (d18:1/12:0))

SMILES for NP0087330 (Glucosylceramide (d18:1/12:0))

INCHI for NP0087330 (Glucosylceramide (d18:1/12:0))

Structure for NP0087330 (Glucosylceramide (d18:1/12:0))

3D Structure for NP0087330 (Glucosylceramide (d18:1/12:0))