MiMeDB: Showing metabocard for N-acetyl-Œ±-D-glucosaminyl-diphosphodolichol (MMDBc0047898)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:48:06 UTC

Update Date

2022-09-01 02:00:43 UTC

Metabolite ID

MMDBc0047898

Metabolite Identification

Common Name

N-acetyl-Œ±-D-glucosaminyl-diphosphodolichol

Description

N-acetyl-α-D-glucosaminyl-diphosphodolichol belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. N-acetyl-α-D-glucosaminyl-diphosphodolichol is a moderately basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1572002171620132D          

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123 88  1  0  0  0  0
M  CHG  2  91  -1  94  -1
M  END


  Mrv1572002171620132D          

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M  CHG  2  91  -1  94  -1
M  END
> <DATABASE_ID>
MMDBc0047898

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC[C@]([H])(C)CCOP([O-])(=O)OP(O)(=O)OC1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C88H147NO12P2/c1-67(2)34-19-35-68(3)36-20-37-69(4)38-21-39-70(5)40-22-41-71(6)42-23-43-72(7)44-24-45-73(8)46-25-47-74(9)48-26-49-75(10)50-27-51-76(11)52-28-53-77(12)54-29-55-78(13)56-30-57-79(14)58-31-59-80(15)60-32-61-81(16)62-33-63-82(17)64-65-98-102(94,95)101-103(96,97)100-88-85(89-83(18)91)87(93)86(92)84(66-90)99-88/h34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,82,84-88,90,92-93H,19-33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-66H2,1-18H3,(H,89,91)(H,94,95)(H,96,97)/p-2/b68-36+,69-38+,70-40-,71-42-,72-44-,73-46-,74-48-,75-50-,76-52-,77-54-,78-56-,79-58-,80-60-,81-62-/t82-,84+,85+,86+,87+,88?/m0/s1

> <INCHI_KEY>
PJOHRMFBCONSHW-PNTZNEMJSA-L

> <FORMULA>
C88H145NO12P2

> <MOLECULAR_WEIGHT>
1471.072

> <EXACT_MASS>
1470.025300269

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
248

> <JCHEM_AVERAGE_POLARIZABILITY>
168.6976851236062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,4R,5S,6R)-2-[({[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl phosphonato]oxy}(hydroxy)phosphoryl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

> <ALOGPS_LOGP>
8.67

> <JCHEM_LOGP>
23.39036554101567

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1954631706139582

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.890187124633036

> <JCHEM_PKA_STRONGEST_BASIC>
1.2003327643376476

> <JCHEM_POLAR_SURFACE_AREA>
210.45999999999995

> <JCHEM_REFRACTIVITY>
458.6643000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,4R,5S,6R)-2-({[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl phosphonato]oxy(hydroxy)phosphoryl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-FEB-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-FEB-16         0                                  
HETATM    1  C   UNK     0     -35.342 -22.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -36.676 -20.405   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -34.009 -15.785   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -31.341 -11.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -26.007 -11.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -24.673  -4.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.005  -6.545   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.671   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.003  -1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.669   5.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.667   9.625   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.002   7.315   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.335  14.245   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.004  11.935   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.337  18.865   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.006  16.555   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.342  22.715   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -34.009 -18.865   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -31.341 -14.245   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -28.674  -9.625   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -24.673  -7.315   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -20.672  -5.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.671  -2.695   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.670  -0.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.669   1.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.668   4.235   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.667   6.545   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.334   8.855   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.335  11.165   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.336  13.475   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.337  15.785   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.338  18.095   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -34.009 -20.405   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -32.675 -18.095   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -31.341 -15.785   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -30.008 -13.475   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -28.674 -11.165   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -27.340  -8.855   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -24.673  -8.855   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -23.339  -6.545   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -22.006  -4.235   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -19.338  -4.235   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -16.671  -4.235   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -15.337  -1.925   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.004   0.385   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.336   0.385   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.669   0.385   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.335   2.695   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.002   5.005   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.334   5.005   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.667   5.005   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.667   7.315   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.001   9.625   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.668   9.625   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.335   9.625   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.669  11.935   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.003  14.245   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.670  14.245   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.337  14.245   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.671  16.555   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      18.005  18.865   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      20.672  18.865   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.339  18.865   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      24.673  18.095   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      34.009  14.245   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -35.342 -21.175   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -32.675 -16.555   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -30.008 -11.935   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -26.007  -9.625   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -23.339  -5.005   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -18.005  -5.005   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -15.337  -0.385   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -10.003  -0.385   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -7.335   4.235   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -2.001   4.235   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.667   8.855   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       6.002   8.855   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       8.669  13.475   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      14.004  13.475   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      16.671  18.095   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      22.006  18.095   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      35.342  21.175   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      34.009  15.785   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      34.009  18.865   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      35.342  16.555   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      35.342  18.095   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      32.675  18.095   0.000  0.00  0.00           C+0
HETATM   89  N   UNK     0      34.009  20.405   0.000  0.00  0.00           N+0
HETATM   90  O   UNK     0      35.342  13.475   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      36.676  20.405   0.000  0.00  0.00           O-1
HETATM   92  O   UNK     0      36.676  15.785   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      36.676  18.865   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      26.570  16.761   0.000  0.00  0.00           O-1
HETATM   95  O   UNK     0      28.110  19.429   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      30.778  16.761   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      29.238  19.429   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      26.007  18.865   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      32.675  16.555   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      31.341  18.865   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      28.674  17.325   0.000  0.00  0.00           O+0
HETATM  102  P   UNK     0      27.340  18.095   0.000  0.00  0.00           P+0
HETATM  103  P   UNK     0      30.008  18.095   0.000  0.00  0.00           P+0
HETATM  104  H   UNK     0     -30.008 -16.555   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0     -27.340 -11.935   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0     -23.339  -9.625   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0     -22.006  -2.695   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0     -15.337  -5.005   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0     -14.004   1.925   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.335  -0.385   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.002   6.545   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.667   4.235   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.001  11.165   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0       8.669   8.855   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      10.003  15.785   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      16.671  13.475   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0      18.005  20.405   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0      20.672  17.325   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0      35.342  15.015   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0      35.342  19.635   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0      36.676  17.325   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0      34.009  17.325   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0      32.675  19.635   0.000  0.00  0.00           H+0
CONECT    1   67                                                            
CONECT    2   67                                                            
CONECT    3   68                                                            
CONECT    4   69                                                            
CONECT    5   70                                                            
CONECT    6   71                                                            
CONECT    7   72                                                            
CONECT    8   73                                                            
CONECT    9   74                                                            
CONECT   10   75                                                            
CONECT   11   76                                                            
CONECT   12   77                                                            
CONECT   13   78                                                            
CONECT   14   79                                                            
CONECT   15   80                                                            
CONECT   16   81                                                            
CONECT   17   82                                                            
CONECT   18   83                                                            
CONECT   19   34   35                                                       
CONECT   20   36   37                                                       
CONECT   21   38   39                                                       
CONECT   22   40   41                                                       
CONECT   23   42   43                                                       
CONECT   24   44   45                                                       
CONECT   25   46   47                                                       
CONECT   26   48   49                                                       
CONECT   27   50   51                                                       
CONECT   28   52   53                                                       
CONECT   29   54   55                                                       
CONECT   30   56   57                                                       
CONECT   31   58   59                                                       
CONECT   32   60   61                                                       
CONECT   33   62   63                                                       
CONECT   34   19   67                                                       
CONECT   35   19   68                                                       
CONECT   36   20   68  104                                                  
CONECT   37   20   69                                                       
CONECT   38   21   69  105                                                  
CONECT   39   21   70                                                       
CONECT   40   22   70  106                                                  
CONECT   41   22   71                                                       
CONECT   42   23   71  107                                                  
CONECT   43   23   72                                                       
CONECT   44   24   72  108                                                  
CONECT   45   24   73                                                       
CONECT   46   25   73  109                                                  
CONECT   47   25   74                                                       
CONECT   48   26   74  110                                                  
CONECT   49   26   75                                                       
CONECT   50   27   75  111                                                  
CONECT   51   27   76                                                       
CONECT   52   28   76  112                                                  
CONECT   53   28   77                                                       
CONECT   54   29   77  113                                                  
CONECT   55   29   78                                                       
CONECT   56   30   78  114                                                  
CONECT   57   30   79                                                       
CONECT   58   31   79  115                                                  
CONECT   59   31   80                                                       
CONECT   60   32   80  116                                                  
CONECT   61   32   81                                                       
CONECT   62   33   81  117                                                  
CONECT   63   33   82                                                       
CONECT   64   65   82                                                       
CONECT   65   64   98                                                       
CONECT   66   84   90                                                       
CONECT   67    1    2   34                                                  
CONECT   68    3   35   36                                                  
CONECT   69    4   37   38                                                  
CONECT   70    5   39   40                                                  
CONECT   71    6   41   42                                                  
CONECT   72    7   43   44                                                  
CONECT   73    8   45   46                                                  
CONECT   74    9   47   48                                                  
CONECT   75   10   49   50                                                  
CONECT   76   11   51   52                                                  
CONECT   77   12   53   54                                                  
CONECT   78   13   55   56                                                  
CONECT   79   14   57   58                                                  
CONECT   80   15   59   60                                                  
CONECT   81   16   61   62                                                  
CONECT   82   17   63   64  118                                             
CONECT   83   18   89   91                                                  
CONECT   84   66   86   99  119                                             
CONECT   85   87   88   89  120                                             
CONECT   86   84   87   92  121                                             
CONECT   87   85   86   93  122                                             
CONECT   88   85   99  100  123                                             
CONECT   89   83   85                                                       
CONECT   90   66                                                            
CONECT   91   83                                                            
CONECT   92   86                                                            
CONECT   93   87                                                            
CONECT   94  102                                                            
CONECT   95  102                                                            
CONECT   96  103                                                            
CONECT   97  103                                                            
CONECT   98   65  102                                                       
CONECT   99   84   88                                                       
CONECT  100   88  103                                                       
CONECT  101  102  103                                                       
CONECT  102   94   95   98  101                                             
CONECT  103   96   97  100  101                                             
CONECT  104   36                                                            
CONECT  105   38                                                            
CONECT  106   40                                                            
CONECT  107   42                                                            
CONECT  108   44                                                            
CONECT  109   46                                                            
CONECT  110   48                                                            
CONECT  111   50                                                            
CONECT  112   52                                                            
CONECT  113   54                                                            
CONECT  114   56                                                            
CONECT  115   58                                                            
CONECT  116   60                                                            
CONECT  117   62                                                            
CONECT  118   82                                                            
CONECT  119   84                                                            
CONECT  120   85                                                            
CONECT  121   86                                                            
CONECT  122   87                                                            
CONECT  123   88                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  246    0
END

Synonyms

Not Available

Molecular Formula

C₈₈H₁₄₅NO₁₂P₂

Average Mass

1471.072

Monoisotopic Mass

1470.025300269

IUPAC Name

N-[(3R,4R,5S,6R)-2-[({[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl phosphonato]oxy}(hydroxy)phosphoryl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

Traditional Name

N-[(3R,4R,5S,6R)-2-({[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl phosphonato]oxy(hydroxy)phosphoryl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC[C@]([H])(C)CCOP([O-])(=O)OP(O)(=O)OC1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C88H147NO12P2/c1-67(2)34-19-35-68(3)36-20-37-69(4)38-21-39-70(5)40-22-41-71(6)42-23-43-72(7)44-24-45-73(8)46-25-47-74(9)48-26-49-75(10)50-27-51-76(11)52-28-53-77(12)54-29-55-78(13)56-30-57-79(14)58-31-59-80(15)60-32-61-81(16)62-33-63-82(17)64-65-98-102(94,95)101-103(96,97)100-88-85(89-83(18)91)87(93)86(92)84(66-90)99-88/h34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,82,84-88,90,92-93H,19-33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-66H2,1-18H3,(H,89,91)(H,94,95)(H,96,97)/p-2/b68-36+,69-38+,70-40-,71-42-,72-44-,73-46-,74-48-,75-50-,76-52-,77-54-,78-56-,79-58-,80-60-,81-62-/t82-,84+,85+,86+,87+,88?/m0/s1

InChI Key

PJOHRMFBCONSHW-PNTZNEMJSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenyl phospho carbohydrates

Alternative Parents

Substituents

Polyterpenoid
Polyprenyl phospho carbohydrate
Dolichyl diphosphate
Polyprenyl monophosphate
Polyprenyl phosphate skeleton
N-acyl-alpha-hexosamine
Hexose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00055 g/L	ALOGPS
logP	8.67	ALOGPS
logP	23.39	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	1.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	210.46 Å²	ChemAxon
Rotatable Bond Count	55	ChemAxon
Refractivity	458.66 m³·mol⁻¹	ChemAxon
Polarizability	168.7 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0020900000-43919bf684e3a8cc4347	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-0110900000-f67de6cf77386096919d	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fdo-9660300000-20ce16fee3fc85ec6e0b	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kr-9400400000-38b4ad7c7ed1745204e2	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9710100000-b9b4959d5d66a1f3936a	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kpl-9600000000-e67f0f3b4ab74d479074	2016-09-14	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

25245072

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for N-acetyl-Œ±-D-glucosaminyl-diphosphodolichol (MMDBc0047898)

MOL for #<Metabolite:0x00007fdb04648e30>

3D MOL for #<Metabolite:0x00007fdb04648e30>

3D SDF for #<Metabolite:0x00007fdb04648e30>

3D-SDF for #<Metabolite:0x00007fdb04648e30>

PDB for #<Metabolite:0x00007fdb04648e30>

3D PDB for #<Metabolite:0x00007fdb04648e30>

SMILES for #<Metabolite:0x00007fdb04648e30>

INCHI for #<Metabolite:0x00007fdb04648e30>

Structure for #<Metabolite:0x00007fdb04648e30>

3D Structure for #<Metabolite:0x00007fdb04648e30>