Hmdb loader

Showing metabocard for Glycinoprenol 11 (HMDB0038536)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:51:27 UTC
Update Date2022-03-07 02:55:48 UTC
HMDB IDHMDB0038536
Secondary Accession Numbers
  • HMDB38536
Metabolite Identification
Common NameGlycinoprenol 11
DescriptionGlycinoprenol 11 belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. Based on a literature review a small amount of articles have been published on Glycinoprenol 11.
Structure
Data?1563863213
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038536 (Glycinoprenol 11)


  Mrv0541 05061310312D          

 56 55  0  0  0  0            999 V2000
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 56 44  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038536 (Glycinoprenol 11)

HMDB0038536
     RDKit          3D
Glycinoprenol 11
152151  0  0  0  0  0  0  0  0999 V2000
    0.4609    1.1160   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -0.2969   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235   -0.4576   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -1.7232   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321   -1.5178   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698   -0.4645    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -0.6548    2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3074   -1.2420    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0038536 (Glycinoprenol 11)


  Mrv0541 05061310312D          

 56 55  0  0  0  0            999 V2000
   -5.5282   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0200   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47  4  1  0  0  0  0
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 47 27  1  0  0  0  0
 48  5  1  0  0  0  0
 48 28  1  0  0  0  0
 48 29  2  0  0  0  0
 49  6  1  0  0  0  0
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 49 31  2  0  0  0  0
 50  7  1  0  0  0  0
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 51 35  2  0  0  0  0
 52  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0038536

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C55H96O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h29,31,33,35,37,39,41,43,45-47,56H,13-28,30,32,34,36,38,40,42,44H2,1-12H3/b48-29+,49-31-,50-33-,51-35-,52-37+,53-39+,54-41+,55-43-

> <INCHI_KEY>
UXICBYIGXYAKQO-DGDFVRFVSA-N

> <FORMULA>
C55H96O

> <MOLECULAR_WEIGHT>
773.3501

> <EXACT_MASS>
772.746117694

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
103.53952275177996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6E,10E,14E,18Z,22Z,26Z,30E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol

> <ALOGPS_LOGP>
10.64

> <JCHEM_LOGP>
18.656550215000006

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33002421872553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067294528

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
262.85550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6E,10E,14E,18Z,22Z,26Z,30E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038536 (Glycinoprenol 11)

HMDB0038536
     RDKit          3D
Glycinoprenol 11
152151  0  0  0  0  0  0  0  0999 V2000
    0.4609    1.1160   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -0.2969   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235   -0.4576   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -1.7232   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321   -1.5178   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698   -0.4645    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -0.6548    2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052    0.6530    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512    1.0260   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8058    1.4533   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719    0.3877   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0038536 (Glycinoprenol 11)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -10.319  -4.831   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.573  -2.814   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.334  -3.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.904  -4.831   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.143  -5.839   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.635  -1.806   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.635  -8.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.270 -10.375   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.904 -11.888   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.588 -15.920   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.081 -19.953   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.573 -23.986   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.245  -4.831   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.006  -5.839   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.232  -6.847   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.725  -2.814   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.217  -5.839   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.852  -7.351   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.486  -8.863   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.006 -12.896   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.499 -16.929   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.991 -20.961   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.081  -5.839   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.461  -6.343   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.158  -6.847   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.777  -7.351   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.523  -5.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.270  -3.318   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.889  -3.822   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.508  -4.327   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.762  -6.343   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.016  -8.359   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.397  -7.855   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.650  -9.871   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.031  -9.367   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.715 -11.384   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.461 -13.400   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.208 -15.416   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.954 -17.433   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.700 -19.449   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.446 -21.465   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.192 -23.482   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.357 -22.474   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.864  -4.327   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.626  -5.335   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.613  -6.343   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.979  -4.831   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.344  -3.318   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.471  -7.855   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.106  -9.367   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.740 -10.880   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.752 -14.912   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.245 -18.945   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.737 -22.978   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -13.812 -22.978   0.000  0.00  0.00           O+0
CONECT    1   45                                                            
CONECT    2   45                                                            
CONECT    3   46                                                            
CONECT    4   47                                                            
CONECT    5   48                                                            
CONECT    6   49                                                            
CONECT    7   50                                                            
CONECT    8   51                                                            
CONECT    9   52                                                            
CONECT   10   53                                                            
CONECT   11   54                                                            
CONECT   12   55                                                            
CONECT   13   23   24                                                       
CONECT   14   25   26                                                       
CONECT   15   27   28                                                       
CONECT   16   29   30                                                       
CONECT   17   31   32                                                       
CONECT   18   33   34                                                       
CONECT   19   35   36                                                       
CONECT   20   37   38                                                       
CONECT   21   39   40                                                       
CONECT   22   41   42                                                       
CONECT   23   13   45                                                       
CONECT   24   13   46                                                       
CONECT   25   14   46                                                       
CONECT   26   14   47                                                       
CONECT   27   15   47                                                       
CONECT   28   15   48                                                       
CONECT   29   16   48                                                       
CONECT   30   16   49                                                       
CONECT   31   17   49                                                       
CONECT   32   17   50                                                       
CONECT   33   18   50                                                       
CONECT   34   18   51                                                       
CONECT   35   19   51                                                       
CONECT   36   19   52                                                       
CONECT   37   20   52                                                       
CONECT   38   20   53                                                       
CONECT   39   21   53                                                       
CONECT   40   21   54                                                       
CONECT   41   22   54                                                       
CONECT   42   22   55                                                       
CONECT   43   44   55                                                       
CONECT   44   43   56                                                       
CONECT   45    1    2   23                                                  
CONECT   46    3   24   25                                                  
CONECT   47    4   26   27                                                  
CONECT   48    5   28   29                                                  
CONECT   49    6   30   31                                                  
CONECT   50    7   32   33                                                  
CONECT   51    8   34   35                                                  
CONECT   52    9   36   37                                                  
CONECT   53   10   38   39                                                  
CONECT   54   11   40   41                                                  
CONECT   55   12   42   43                                                  
CONECT   56   44                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END
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3D PDB for HMDB0038536 (Glycinoprenol 11)

COMPND    HMDB0038536
HETATM    1  C1  UNL     1       0.461   1.116  -1.521  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.958  -0.297  -1.339  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.924  -0.458  -0.468  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.597  -1.723  -0.101  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.132  -1.518  -0.251  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.570  -0.465   0.673  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.399  -0.655   2.169  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.105   0.653   0.293  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.351   1.026  -1.097  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.806   1.453  -1.233  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.772   0.388  -0.948  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.846  -0.864  -1.772  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.624   0.516   0.067  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.604  -0.550   0.351  1.00  0.00           C  
HETATM   15  C15 UNL     1       9.307  -1.242   1.637  1.00  0.00           C  
HETATM   16  C16 UNL     1      10.362  -2.307   1.866  1.00  0.00           C  
HETATM   17  C17 UNL     1      10.256  -3.171   3.058  1.00  0.00           C  
HETATM   18  C18 UNL     1      11.357  -2.456   1.008  1.00  0.00           C  
HETATM   19  C19 UNL     1      12.409  -3.498   1.205  1.00  0.00           C  
HETATM   20  C20 UNL     1      13.724  -2.784   1.472  1.00  0.00           C  
HETATM   21  C21 UNL     1      14.077  -1.835   0.368  1.00  0.00           C  
HETATM   22  C22 UNL     1      14.240  -2.308  -1.015  1.00  0.00           C  
HETATM   23  C23 UNL     1      14.244  -0.544   0.639  1.00  0.00           C  
HETATM   24  C24 UNL     1      14.589   0.503  -0.344  1.00  0.00           C  
HETATM   25  C25 UNL     1      13.537   1.619  -0.315  1.00  0.00           C  
HETATM   26  C26 UNL     1      13.856   2.670  -1.279  1.00  0.00           C  
HETATM   27  C27 UNL     1      13.909   2.270  -2.757  1.00  0.00           C  
HETATM   28  C28 UNL     1      14.096   3.923  -1.018  1.00  0.00           C  
HETATM   29  C29 UNL     1      14.115   4.620   0.273  1.00  0.00           C  
HETATM   30  O1  UNL     1      13.851   3.886   1.375  1.00  0.00           O  
HETATM   31  C30 UNL     1       0.327  -1.392  -2.076  1.00  0.00           C  
HETATM   32  C31 UNL     1      -1.189  -1.443  -1.788  1.00  0.00           C  
HETATM   33  C32 UNL     1      -1.452  -1.642  -0.366  1.00  0.00           C  
HETATM   34  C33 UNL     1      -2.066  -0.733   0.391  1.00  0.00           C  
HETATM   35  C34 UNL     1      -2.266  -1.076   1.837  1.00  0.00           C  
HETATM   36  C35 UNL     1      -2.553   0.541  -0.074  1.00  0.00           C  
HETATM   37  C36 UNL     1      -4.020   0.731   0.158  1.00  0.00           C  
HETATM   38  C37 UNL     1      -4.914  -0.254  -0.483  1.00  0.00           C  
HETATM   39  C38 UNL     1      -5.845  -0.915   0.190  1.00  0.00           C  
HETATM   40  C39 UNL     1      -6.017  -0.677   1.636  1.00  0.00           C  
HETATM   41  C40 UNL     1      -6.733  -1.880  -0.489  1.00  0.00           C  
HETATM   42  C41 UNL     1      -8.171  -1.367  -0.321  1.00  0.00           C  
HETATM   43  C42 UNL     1      -8.267  -0.007  -0.993  1.00  0.00           C  
HETATM   44  C43 UNL     1      -9.618   0.634  -0.863  1.00  0.00           C  
HETATM   45  C44 UNL     1      -9.942   0.859   0.621  1.00  0.00           C  
HETATM   46  C45 UNL     1     -10.745  -0.240  -1.419  1.00  0.00           C  
HETATM   47  C46 UNL     1     -12.032   0.567  -1.212  1.00  0.00           C  
HETATM   48  C47 UNL     1     -13.185  -0.265  -1.693  1.00  0.00           C  
HETATM   49  C48 UNL     1     -14.499   0.480  -1.540  1.00  0.00           C  
HETATM   50  C49 UNL     1     -15.681  -0.333  -1.992  1.00  0.00           C  
HETATM   51  C50 UNL     1     -14.692   1.107  -0.200  1.00  0.00           C  
HETATM   52  C51 UNL     1     -16.033   1.800  -0.200  1.00  0.00           C  
HETATM   53  C52 UNL     1     -16.315   2.516   1.082  1.00  0.00           C  
HETATM   54  C53 UNL     1     -16.303   1.619   2.277  1.00  0.00           C  
HETATM   55  C54 UNL     1     -17.307   0.511   2.253  1.00  0.00           C  
HETATM   56  C55 UNL     1     -16.525   2.491   3.520  1.00  0.00           C  
HETATM   57  H1  UNL     1      -0.298   1.189  -2.303  1.00  0.00           H  
HETATM   58  H2  UNL     1       0.158   1.522  -0.536  1.00  0.00           H  
HETATM   59  H3  UNL     1       1.308   1.776  -1.862  1.00  0.00           H  
HETATM   60  H4  UNL     1       2.306   0.435   0.077  1.00  0.00           H  
HETATM   61  H5  UNL     1       2.353  -2.598  -0.671  1.00  0.00           H  
HETATM   62  H6  UNL     1       2.440  -1.916   0.978  1.00  0.00           H  
HETATM   63  H7  UNL     1       4.455  -1.470  -1.271  1.00  0.00           H  
HETATM   64  H8  UNL     1       4.542  -2.490   0.167  1.00  0.00           H  
HETATM   65  H9  UNL     1       4.661  -1.687   2.467  1.00  0.00           H  
HETATM   66  H10 UNL     1       5.064   0.040   2.716  1.00  0.00           H  
HETATM   67  H11 UNL     1       3.385  -0.430   2.492  1.00  0.00           H  
HETATM   68  H12 UNL     1       5.416   1.407   1.073  1.00  0.00           H  
HETATM   69  H13 UNL     1       4.691   1.899  -1.362  1.00  0.00           H  
HETATM   70  H14 UNL     1       5.189   0.266  -1.852  1.00  0.00           H  
HETATM   71  H15 UNL     1       7.004   1.814  -2.277  1.00  0.00           H  
HETATM   72  H16 UNL     1       6.983   2.348  -0.598  1.00  0.00           H  
HETATM   73  H17 UNL     1       8.795  -0.828  -2.327  1.00  0.00           H  
HETATM   74  H18 UNL     1       7.803  -1.785  -1.195  1.00  0.00           H  
HETATM   75  H19 UNL     1       6.988  -0.886  -2.490  1.00  0.00           H  
HETATM   76  H20 UNL     1       8.625   1.391   0.705  1.00  0.00           H  
HETATM   77  H21 UNL     1      10.612  -0.043   0.498  1.00  0.00           H  
HETATM   78  H22 UNL     1       9.631  -1.237  -0.530  1.00  0.00           H  
HETATM   79  H23 UNL     1       9.389  -0.520   2.462  1.00  0.00           H  
HETATM   80  H24 UNL     1       8.324  -1.727   1.681  1.00  0.00           H  
HETATM   81  H25 UNL     1      10.033  -4.205   2.725  1.00  0.00           H  
HETATM   82  H26 UNL     1      11.193  -3.196   3.672  1.00  0.00           H  
HETATM   83  H27 UNL     1       9.475  -2.779   3.732  1.00  0.00           H  
HETATM   84  H28 UNL     1      11.420  -1.800   0.118  1.00  0.00           H  
HETATM   85  H29 UNL     1      12.167  -4.190   2.009  1.00  0.00           H  
HETATM   86  H30 UNL     1      12.520  -4.022   0.223  1.00  0.00           H  
HETATM   87  H31 UNL     1      13.633  -2.223   2.425  1.00  0.00           H  
HETATM   88  H32 UNL     1      14.507  -3.542   1.648  1.00  0.00           H  
HETATM   89  H33 UNL     1      13.515  -1.740  -1.646  1.00  0.00           H  
HETATM   90  H34 UNL     1      13.995  -3.386  -1.133  1.00  0.00           H  
HETATM   91  H35 UNL     1      15.257  -2.050  -1.354  1.00  0.00           H  
HETATM   92  H36 UNL     1      14.116  -0.231   1.683  1.00  0.00           H  
HETATM   93  H37 UNL     1      14.686   0.078  -1.360  1.00  0.00           H  
HETATM   94  H38 UNL     1      15.533   0.981   0.012  1.00  0.00           H  
HETATM   95  H39 UNL     1      12.581   1.097  -0.611  1.00  0.00           H  
HETATM   96  H40 UNL     1      13.474   1.976   0.706  1.00  0.00           H  
HETATM   97  H41 UNL     1      14.955   2.417  -3.067  1.00  0.00           H  
HETATM   98  H42 UNL     1      13.223   2.974  -3.290  1.00  0.00           H  
HETATM   99  H43 UNL     1      13.519   1.248  -2.901  1.00  0.00           H  
HETATM  100  H44 UNL     1      14.322   4.555  -1.938  1.00  0.00           H  
HETATM  101  H45 UNL     1      13.387   5.480   0.182  1.00  0.00           H  
HETATM  102  H46 UNL     1      15.139   5.104   0.366  1.00  0.00           H  
HETATM  103  H47 UNL     1      13.480   4.375   2.131  1.00  0.00           H  
HETATM  104  H48 UNL     1       0.409  -1.287  -3.181  1.00  0.00           H  
HETATM  105  H49 UNL     1       0.784  -2.369  -1.836  1.00  0.00           H  
HETATM  106  H50 UNL     1      -1.503  -2.410  -2.296  1.00  0.00           H  
HETATM  107  H51 UNL     1      -1.746  -0.667  -2.309  1.00  0.00           H  
HETATM  108  H52 UNL     1      -1.137  -2.579   0.124  1.00  0.00           H  
HETATM  109  H53 UNL     1      -2.895  -1.984   1.932  1.00  0.00           H  
HETATM  110  H54 UNL     1      -1.248  -1.394   2.201  1.00  0.00           H  
HETATM  111  H55 UNL     1      -2.663  -0.256   2.433  1.00  0.00           H  
HETATM  112  H56 UNL     1      -1.992   1.341   0.508  1.00  0.00           H  
HETATM  113  H57 UNL     1      -2.343   0.804  -1.131  1.00  0.00           H  
HETATM  114  H58 UNL     1      -4.225   0.749   1.281  1.00  0.00           H  
HETATM  115  H59 UNL     1      -4.361   1.750  -0.163  1.00  0.00           H  
HETATM  116  H60 UNL     1      -4.810  -0.450  -1.544  1.00  0.00           H  
HETATM  117  H61 UNL     1      -6.892  -1.219   2.041  1.00  0.00           H  
HETATM  118  H62 UNL     1      -5.091  -0.988   2.169  1.00  0.00           H  
HETATM  119  H63 UNL     1      -6.168   0.427   1.804  1.00  0.00           H  
HETATM  120  H64 UNL     1      -6.678  -2.905  -0.115  1.00  0.00           H  
HETATM  121  H65 UNL     1      -6.550  -1.916  -1.576  1.00  0.00           H  
HETATM  122  H66 UNL     1      -8.413  -1.352   0.743  1.00  0.00           H  
HETATM  123  H67 UNL     1      -8.844  -2.096  -0.805  1.00  0.00           H  
HETATM  124  H68 UNL     1      -7.537   0.695  -0.554  1.00  0.00           H  
HETATM  125  H69 UNL     1      -8.012  -0.199  -2.067  1.00  0.00           H  
HETATM  126  H70 UNL     1      -9.612   1.592  -1.383  1.00  0.00           H  
HETATM  127  H71 UNL     1      -9.027   0.924   1.228  1.00  0.00           H  
HETATM  128  H72 UNL     1     -10.553   1.804   0.710  1.00  0.00           H  
HETATM  129  H73 UNL     1     -10.605   0.037   0.971  1.00  0.00           H  
HETATM  130  H74 UNL     1     -10.851  -1.177  -0.850  1.00  0.00           H  
HETATM  131  H75 UNL     1     -10.611  -0.371  -2.490  1.00  0.00           H  
HETATM  132  H76 UNL     1     -12.145   0.835  -0.136  1.00  0.00           H  
HETATM  133  H77 UNL     1     -11.964   1.481  -1.832  1.00  0.00           H  
HETATM  134  H78 UNL     1     -13.017  -0.433  -2.784  1.00  0.00           H  
HETATM  135  H79 UNL     1     -13.234  -1.248  -1.196  1.00  0.00           H  
HETATM  136  H80 UNL     1     -14.439   1.348  -2.281  1.00  0.00           H  
HETATM  137  H81 UNL     1     -15.363  -1.063  -2.754  1.00  0.00           H  
HETATM  138  H82 UNL     1     -16.185  -0.786  -1.117  1.00  0.00           H  
HETATM  139  H83 UNL     1     -16.430   0.342  -2.490  1.00  0.00           H  
HETATM  140  H84 UNL     1     -13.903   1.843   0.016  1.00  0.00           H  
HETATM  141  H85 UNL     1     -14.687   0.294   0.576  1.00  0.00           H  
HETATM  142  H86 UNL     1     -16.807   1.010  -0.363  1.00  0.00           H  
HETATM  143  H87 UNL     1     -16.038   2.534  -1.040  1.00  0.00           H  
HETATM  144  H88 UNL     1     -17.347   2.963   0.983  1.00  0.00           H  
HETATM  145  H89 UNL     1     -15.601   3.373   1.205  1.00  0.00           H  
HETATM  146  H90 UNL     1     -15.258   1.225   2.374  1.00  0.00           H  
HETATM  147  H91 UNL     1     -17.106  -0.209   3.084  1.00  0.00           H  
HETATM  148  H92 UNL     1     -17.297  -0.043   1.299  1.00  0.00           H  
HETATM  149  H93 UNL     1     -18.312   0.976   2.425  1.00  0.00           H  
HETATM  150  H94 UNL     1     -15.556   3.043   3.676  1.00  0.00           H  
HETATM  151  H95 UNL     1     -16.752   1.861   4.409  1.00  0.00           H  
HETATM  152  H96 UNL     1     -17.375   3.161   3.341  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    3   31
CONECT    3    4   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7    8    8
CONECT    7   65   66   67
CONECT    8    9   68
CONECT    9   10   69   70
CONECT   10   11   71   72
CONECT   11   12   13   13
CONECT   12   73   74   75
CONECT   13   14   76
CONECT   14   15   77   78
CONECT   15   16   79   80
CONECT   16   17   18   18
CONECT   17   81   82   83
CONECT   18   19   84
CONECT   19   20   85   86
CONECT   20   21   87   88
CONECT   21   22   23   23
CONECT   22   89   90   91
CONECT   23   24   92
CONECT   24   25   93   94
CONECT   25   26   95   96
CONECT   26   27   28   28
CONECT   27   97   98   99
CONECT   28   29  100
CONECT   29   30  101  102
CONECT   30  103
CONECT   31   32  104  105
CONECT   32   33  106  107
CONECT   33   34   34  108
CONECT   34   35   36
CONECT   35  109  110  111
CONECT   36   37  112  113
CONECT   37   38  114  115
CONECT   38   39   39  116
CONECT   39   40   41
CONECT   40  117  118  119
CONECT   41   42  120  121
CONECT   42   43  122  123
CONECT   43   44  124  125
CONECT   44   45   46  126
CONECT   45  127  128  129
CONECT   46   47  130  131
CONECT   47   48  132  133
CONECT   48   49  134  135
CONECT   49   50   51  136
CONECT   50  137  138  139
CONECT   51   52  140  141
CONECT   52   53  142  143
CONECT   53   54  144  145
CONECT   54   55   56  146
CONECT   55  147  148  149
CONECT   56  150  151  152
END
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SMILES for HMDB0038536 (Glycinoprenol 11)

CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO
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INCHI for HMDB0038536 (Glycinoprenol 11)

InChI=1S/C55H96O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h29,31,33,35,37,39,41,43,45-47,56H,13-28,30,32,34,36,38,40,42,44H2,1-12H3/b48-29+,49-31-,50-33-,51-35-,52-37+,53-39+,54-41+,55-43-
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC55H96O
Average Molecular Weight773.3501
Monoisotopic Molecular Weight772.746117694
IUPAC Name(2Z,6E,10E,14E,18Z,22Z,26Z,30E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
Traditional Name(2Z,6E,10E,14E,18Z,22Z,26Z,30E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CAS Registry Number121254-98-6
SMILES
CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO
InChI Identifier
InChI=1S/C55H96O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h29,31,33,35,37,39,41,43,45-47,56H,13-28,30,32,34,36,38,40,42,44H2,1-12H3/b48-29+,49-31-,50-33-,51-35-,52-37+,53-39+,54-41+,55-43-
InChI KeyUXICBYIGXYAKQO-DGDFVRFVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassPolyprenols
Direct ParentPolyprenols
Alternative Parents
Substituents
  • Polyterpenoid
  • Bactoprenol
  • Polyprenol skeleton
  • Fatty alcohol
  • Fatty acyl
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.0e-05 g/LALOGPS
logP10.64ALOGPS
logP18.66ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)16.33ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity262.86 m³·mol⁻¹ChemAxon
Polarizability103.54 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+299.13630932474
DeepCCS[M-H]-297.31130932474
DeepCCS[M-2H]-330.55230932474
DeepCCS[M+Na]+304.74230932474
AllCCS[M+H]+296.132859911
AllCCS[M+H-H2O]+295.532859911
AllCCS[M+NH4]+296.732859911
AllCCS[M+Na]+296.832859911
AllCCS[M-H]-250.632859911
AllCCS[M+Na-2H]-255.432859911
AllCCS[M+HCOO]-260.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Glycinoprenol 11CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO4421.7Standard polar33892256
Glycinoprenol 11CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO4914.5Standard non polar33892256
Glycinoprenol 11CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO5182.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glycinoprenol 11 GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-6784834900-4a4cde8182a1ac96d2822017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycinoprenol 11 GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycinoprenol 11 GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycinoprenol 11 10V, Positive-QTOFsplash10-0ab9-0001000900-f373e60cd5480a5e07be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycinoprenol 11 20V, Positive-QTOFsplash10-0a4i-0233445900-37ab94b5e8c8de304cfe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycinoprenol 11 40V, Positive-QTOFsplash10-05r0-2233577900-85b203d710fbf12518292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycinoprenol 11 10V, Negative-QTOFsplash10-00di-0000000900-2275dfd52aefe5eb3d9e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycinoprenol 11 20V, Negative-QTOFsplash10-006x-0000000900-3f2fda22efdbb0f074892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycinoprenol 11 40V, Negative-QTOFsplash10-056r-2100001900-37afa48288d6e2bc5ec42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycinoprenol 11 10V, Positive-QTOFsplash10-05fr-0100004900-c56967e3216f82a423b02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycinoprenol 11 20V, Positive-QTOFsplash10-00fr-2002259800-93b76d201f22309b63b72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycinoprenol 11 40V, Positive-QTOFsplash10-0072-1119273100-bd61f0491fd4a66deb562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycinoprenol 11 10V, Negative-QTOFsplash10-00di-0000000900-dc0eb3c422993ecdcd0d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycinoprenol 11 20V, Negative-QTOFsplash10-00di-0000000900-82ad0d8da351050d9c6d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycinoprenol 11 40V, Negative-QTOFsplash10-0pbi-0100008900-e839029e2e45de5cece32021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017922
KNApSAcK IDC00056651
Chemspider ID35014596
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752393
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.