MiMeDB: Showing metabocard for Glucosyl-O-acetyl-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate (MMDBc0031663)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:43:25 UTC

Update Date

2022-08-31 18:22:54 UTC

Metabolite ID

MMDBc0031663

Metabolite Identification

Common Name

Glucosyl-O-acetyl-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate

Description

Glucosyl-O-acetyl-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate belongs to the class of Polyterpenes. These are terpenes consisting of more than eight isoprene units.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08141218102D          

112114  0  0  0  0            999 V2000
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   24.2920   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  81  -1  88  -1
M  END


  Mrv0541 08141218102D          

112114  0  0  0  0            999 V2000
   36.4380   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  81  -1  88  -1
M  END
> <DATABASE_ID>
MMDBc0031663

> <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])COP([O-])(=O)OP(O)(=O)OC1OC(CO)C(O)C(OC2OC(C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC(C)=O)C1N=C(C)[O-])=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C77H127NO22P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-92-101(88,89)100-102(90,91)99-75-66(78-62(14)81)72(69(85)65(49-80)95-75)97-77-74(94-63(15)82)73(67(83)61(13)93-77)98-76-71(87)70(86)68(84)64(48-79)96-76/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,79-80,83-87H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,81)(H,88,89)(H,90,91)/p-2/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-46+

> <INCHI_KEY>
QZKSQRMITRSRFM-QUNHHUOXSA-L

> <FORMULA>
C77H125NO22P2

> <MOLECULAR_WEIGHT>
1478.7574

> <EXACT_MASS>
1477.816847713

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
166.07104940465751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-{[3-(acetyloxy)-5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphonato]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanecarboximidate

> <ALOGPS_LOGP>
7.04

> <JCHEM_LOGP>
13.336378853

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.150378281847774

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.730298164758774

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6197733375639967

> <JCHEM_POLAR_SURFACE_AREA>
354.60000000000014

> <JCHEM_REFRACTIVITY>
412.78169999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[3-(acetyloxy)-5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-({hydroxy[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphonato]oxyphosphoryl}oxy)-6-(hydroxymethyl)oxan-3-yl)ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   79  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   82  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   89  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  101  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM  102  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM  103  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   50                                                            
CONECT    2   50                                                            
CONECT    3   51                                                            
CONECT    4   52                                                            
CONECT    5   53                                                            
CONECT    6   54                                                            
CONECT    7   55                                                            
CONECT    8   56                                                            
CONECT    9   57                                                            
CONECT   10   58                                                            
CONECT   11   59                                                            
CONECT   12   60                                                            
CONECT   13   61                                                            
CONECT   14   62                                                            
CONECT   15   63                                                            
CONECT   16   26   27                                                       
CONECT   17   28   29                                                       
CONECT   18   30   31                                                       
CONECT   19   32   33                                                       
CONECT   20   34   35                                                       
CONECT   21   36   37                                                       
CONECT   22   38   39                                                       
CONECT   23   40   41                                                       
CONECT   24   42   43                                                       
CONECT   25   44   45                                                       
CONECT   26   16   50                                                       
CONECT   27   16   51                                                       
CONECT   28   17   51  103                                                  
CONECT   29   17   52                                                       
CONECT   30   18   52  104                                                  
CONECT   31   18   53                                                       
CONECT   32   19   53  105                                                  
CONECT   33   19   54                                                       
CONECT   34   20   54  106                                                  
CONECT   35   20   55                                                       
CONECT   36   21   55  107                                                  
CONECT   37   21   56                                                       
CONECT   38   22   56  108                                                  
CONECT   39   22   57                                                       
CONECT   40   23   57  109                                                  
CONECT   41   23   58                                                       
CONECT   42   24   58  110                                                  
CONECT   43   24   59                                                       
CONECT   44   25   59  111                                                  
CONECT   45   25   60                                                       
CONECT   46   47   60  112                                                  
CONECT   47   46   92                                                       
CONECT   48   64   79                                                       
CONECT   49   65   80                                                       
CONECT   50    1    2   26                                                  
CONECT   51    3   27   28                                                  
CONECT   52    4   29   30                                                  
CONECT   53    5   31   32                                                  
CONECT   54    6   33   34                                                  
CONECT   55    7   35   36                                                  
CONECT   56    8   37   38                                                  
CONECT   57    9   39   40                                                  
CONECT   58   10   41   42                                                  
CONECT   59   11   43   44                                                  
CONECT   60   12   45   46                                                  
CONECT   61   13   67   93                                                  
CONECT   62   14   78   81                                                  
CONECT   63   15   82   94                                                  
CONECT   64   48   68   96                                                  
CONECT   65   49   69   95                                                  
CONECT   66   72   75   78                                                  
CONECT   67   61   73   83                                                  
CONECT   68   64   70   84                                                  
CONECT   69   65   72   85                                                  
CONECT   70   68   71   86                                                  
CONECT   71   70   76   87                                                  
CONECT   72   66   69   97                                                  
CONECT   73   67   74   98                                                  
CONECT   74   73   77   94                                                  
CONECT   75   66   95   99                                                  
CONECT   76   71   96   98                                                  
CONECT   77   74   93   97                                                  
CONECT   78   62   66                                                       
CONECT   79   48                                                            
CONECT   80   49                                                            
CONECT   81   62                                                            
CONECT   82   63                                                            
CONECT   83   67                                                            
CONECT   84   68                                                            
CONECT   85   69                                                            
CONECT   86   70                                                            
CONECT   87   71                                                            
CONECT   88  101                                                            
CONECT   89  101                                                            
CONECT   90  102                                                            
CONECT   91  102                                                            
CONECT   92   47  101                                                       
CONECT   93   61   77                                                       
CONECT   94   63   74                                                       
CONECT   95   65   75                                                       
CONECT   96   64   76                                                       
CONECT   97   72   77                                                       
CONECT   98   73   76                                                       
CONECT   99   75  102                                                       
CONECT  100  101  102                                                       
CONECT  101   88   89   92  100                                             
CONECT  102   90   91   99  100                                             
CONECT  103   28                                                            
CONECT  104   30                                                            
CONECT  105   32                                                            
CONECT  106   34                                                            
CONECT  107   36                                                            
CONECT  108   38                                                            
CONECT  109   40                                                            
CONECT  110   42                                                            
CONECT  111   44                                                            
CONECT  112   46                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  228    0
END

Synonyms

Value	Source
Glucosyl-O-acetyl-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphoric acid	Generator
N-(4-{[3-(acetyloxy)-5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphonato]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanecarboximidic acid	Generator

Molecular Formula

C₇₇H₁₂₅NO₂₂P₂

Average Mass

1478.7574

Monoisotopic Mass

1477.816847713

IUPAC Name

N-(4-{[3-(acetyloxy)-5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphonato]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanecarboximidate

Traditional Name

N-(4-{[3-(acetyloxy)-5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-({hydroxy[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphonato]oxyphosphoryl}oxy)-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])COP([O-])(=O)OP(O)(=O)OC1OC(CO)C(O)C(OC2OC(C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC(C)=O)C1N=C(C)[O-])=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C77H127NO22P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-92-101(88,89)100-102(90,91)99-75-66(78-62(14)81)72(69(85)65(49-80)95-75)97-77-74(94-63(15)82)73(67(83)61(13)93-77)98-76-71(87)70(86)68(84)64(48-79)96-76/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,79-80,83-87H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,81)(H,88,89)(H,90,91)/p-2/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-46+

InChI Key

QZKSQRMITRSRFM-QUNHHUOXSA-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
Bactoprenol diphosphate
Polyprenyl phospho carbohydrate
Oligosaccharide phosphate
Polyprenyl monophosphate
Oligosaccharide
Polyprenyl phosphate skeleton
N-acyl-alpha-hexosamine
O-glycosyl compound
Glycosyl compound
Organic pyrophosphate
Isoprenoid phosphate
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.0027 g/L	ALOGPS
logP	7.04	ALOGPS
logP	13.34	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	354.6 Å²	ChemAxon
Rotatable Bond Count	46	ChemAxon
Refractivity	412.78 m³·mol⁻¹	ChemAxon
Polarizability	166.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-2100900000-446b7d0bf47397888080	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-1100900100-4c551904c97b1ee4de99	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9702300200-12cbfd17bd7c60190ded	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-9101600000-ad85c5a32c2f7a3f135a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9200100000-3d54b18caa6f583f3d6d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-adbbbfa95abfcd3e9fd5	2015-09-15	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

Not Available

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
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

45479570

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for Glucosyl-O-acetyl-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate (MMDBc0031663)

MOL for #<Metabolite:0x00007fecf1d670a0>

3D MOL for #<Metabolite:0x00007fecf1d670a0>

3D SDF for #<Metabolite:0x00007fecf1d670a0>

3D-SDF for #<Metabolite:0x00007fecf1d670a0>

PDB for #<Metabolite:0x00007fecf1d670a0>

3D PDB for #<Metabolite:0x00007fecf1d670a0>

SMILES for #<Metabolite:0x00007fecf1d670a0>

INCHI for #<Metabolite:0x00007fecf1d670a0>

Structure for #<Metabolite:0x00007fecf1d670a0>

3D Structure for #<Metabolite:0x00007fecf1d670a0>