MiMeDB: Showing metabocard for 4-Amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphate (MMDBc0031757)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:48:05 UTC

Update Date

2022-08-31 18:24:24 UTC

Metabolite ID

MMDBc0031757

Metabolite Identification

Common Name

4-Amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphate

Description

4-Amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphate is an intermediate in LPS synthesis. It is a substrate for Undecaprenyl-phosphate 4-deoxy-4-formamido-L-arabinose transferase which catalyzes the reaction UDP-4-deoxy-4-formamido-beta-L-arabinose + di-trans,octa-cis-undecaprenyl phosphate = UDP + 4-deoxy-4-formamido-alpha-L-arabinose di-trans,octa-cis-undecaprenyl phosphate.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10101211162D          

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M  END


  Mrv0541 10101211162D          

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    7.1447  -18.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -18.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -20.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -16.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 13  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 22  1  0  0  0  0
 44 43  1  0  0  0  0
 47  1  1  0  0  0  0
 47  2  1  0  0  0  0
 47 23  2  0  0  0  0
 48  3  1  0  0  0  0
 48 24  1  0  0  0  0
 48 25  2  0  0  0  0
 49  4  1  0  0  0  0
 49 26  1  0  0  0  0
 49 27  2  0  0  0  0
 50  5  1  0  0  0  0
 50 28  1  0  0  0  0
 50 29  2  0  0  0  0
 51  6  1  0  0  0  0
 51 30  1  0  0  0  0
 51 31  2  0  0  0  0
 52  7  1  0  0  0  0
 52 32  1  0  0  0  0
 52 33  2  0  0  0  0
 53  8  1  0  0  0  0
 53 34  1  0  0  0  0
 53 35  2  0  0  0  0
 54  9  1  0  0  0  0
 54 36  1  0  0  0  0
 54 37  2  0  0  0  0
 55 10  1  0  0  0  0
 55 38  1  0  0  0  0
 55 39  2  0  0  0  0
 56 11  1  0  0  0  0
 56 40  1  0  0  0  0
 56 41  2  0  0  0  0
 57 12  1  0  0  0  0
 57 42  1  0  0  0  0
 57 43  2  0  0  0  0
 58 45  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 46  2  0  0  0  0
 58 62  1  1  0  0  0
 46 63  1  4  0  0  0
 59 64  1  1  0  0  0
 60 65  1  6  0  0  0
 68 45  1  0  0  0  0
 68 61  1  0  0  0  0
 69 44  1  0  0  0  0
 61 70  1  1  0  0  0
 71 66  1  0  0  0  0
 71 67  2  0  0  0  0
 71 69  1  0  0  0  0
 71 70  1  0  0  0  0
 72 25  1  0  0  0  0
 73 27  1  0  0  0  0
 74 29  1  0  0  0  0
 75 31  1  0  0  0  0
 76 33  1  0  0  0  0
 77 35  1  0  0  0  0
 78 37  1  0  0  0  0
 79 39  1  0  0  0  0
 80 41  1  0  0  0  0
 81 43  1  0  0  0  0
 58 82  1  6  0  0  0
 59 83  1  6  0  0  0
 60 84  1  1  0  0  0
 61 85  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031757

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1

> <INCHI_KEY>
KDTATMYQJZYGGT-CRHUQJHVSA-N

> <FORMULA>
C61H100NO8P

> <MOLECULAR_WEIGHT>
1006.4224

> <EXACT_MASS>
1005.718655693

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
116.20804476919045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,4S,5R,6S)-4,5-dihydroxy-6-{[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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]oxy})phosphoryl]oxy}oxan-3-yl]carboximidic acid

> <ALOGPS_LOGP>
9.18

> <JCHEM_LOGP>
15.215309716147365

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.289518483374454

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4715882010137

> <JCHEM_PKA_STRONGEST_BASIC>
2.8214412046766224

> <JCHEM_POLAR_SURFACE_AREA>
138.04000000000002

> <JCHEM_REFRACTIVITY>
309.5928

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,4S,5R,6S)-4,5-dihydroxy-6-({hydroxy[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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]oxyphosphoryl}oxy)oxan-3-yl]carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   63  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   71  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   72  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   47                                                            
CONECT    2   47                                                            
CONECT    3   48                                                            
CONECT    4   49                                                            
CONECT    5   50                                                            
CONECT    6   51                                                            
CONECT    7   52                                                            
CONECT    8   53                                                            
CONECT    9   54                                                            
CONECT   10   55                                                            
CONECT   11   56                                                            
CONECT   12   57                                                            
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   47                                                       
CONECT   24   13   48                                                       
CONECT   25   14   48   72                                                  
CONECT   26   14   49                                                       
CONECT   27   15   49   73                                                  
CONECT   28   15   50                                                       
CONECT   29   16   50   74                                                  
CONECT   30   16   51                                                       
CONECT   31   17   51   75                                                  
CONECT   32   17   52                                                       
CONECT   33   18   52   76                                                  
CONECT   34   18   53                                                       
CONECT   35   19   53   77                                                  
CONECT   36   19   54                                                       
CONECT   37   20   54   78                                                  
CONECT   38   20   55                                                       
CONECT   39   21   55   79                                                  
CONECT   40   21   56                                                       
CONECT   41   22   56   80                                                  
CONECT   42   22   57                                                       
CONECT   43   44   57   81                                                  
CONECT   44   43   69                                                       
CONECT   45   58   68                                                       
CONECT   46   62   63                                                       
CONECT   47    1    2   23                                                  
CONECT   48    3   24   25                                                  
CONECT   49    4   26   27                                                  
CONECT   50    5   28   29                                                  
CONECT   51    6   30   31                                                  
CONECT   52    7   32   33                                                  
CONECT   53    8   34   35                                                  
CONECT   54    9   36   37                                                  
CONECT   55   10   38   39                                                  
CONECT   56   11   40   41                                                  
CONECT   57   12   42   43                                                  
CONECT   58   45   59   62   82                                             
CONECT   59   58   60   64   83                                             
CONECT   60   59   61   65   84                                             
CONECT   61   60   68   70   85                                             
CONECT   62   46   58                                                       
CONECT   63   46                                                            
CONECT   64   59                                                            
CONECT   65   60                                                            
CONECT   66   71                                                            
CONECT   67   71                                                            
CONECT   68   45   61                                                       
CONECT   69   44   71                                                       
CONECT   70   61   71                                                       
CONECT   71   66   67   69   70                                             
CONECT   72   25                                                            
CONECT   73   27                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   33                                                            
CONECT   77   35                                                            
CONECT   78   37                                                            
CONECT   79   39                                                            
CONECT   80   41                                                            
CONECT   81   43                                                            
CONECT   82   58                                                            
CONECT   83   59                                                            
CONECT   84   60                                                            
CONECT   85   61                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  170    0
END

Synonyms

Value	Source
Undecaprenyl phosphate alpha-L-ara4fn	ChEBI
4-Deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,octacis-undecaprenyl phosphate	Kegg
Undecaprenyl phosphate a-L-ara4fn	Generator
Undecaprenyl phosphate α-L-ara4fn	Generator
Undecaprenyl phosphoric acid a-L-ara4fn	Generator
Undecaprenyl phosphoric acid alpha-L-ara4fn	Generator
Undecaprenyl phosphoric acid α-L-ara4fn	Generator
4-Deoxy-4-formamido-a-L-arabinopyranosyl ditrans,octacis-undecaprenyl phosphate	Generator
4-Deoxy-4-formamido-a-L-arabinopyranosyl ditrans,octacis-undecaprenyl phosphoric acid	Generator
4-Deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,octacis-undecaprenyl phosphoric acid	Generator
4-Deoxy-4-formamido-α-L-arabinopyranosyl ditrans,octacis-undecaprenyl phosphate	Generator
4-Deoxy-4-formamido-α-L-arabinopyranosyl ditrans,octacis-undecaprenyl phosphoric acid	Generator
4-Amino-4-deoxy-a-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphate	Generator
4-Amino-4-deoxy-a-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphoric acid	Generator
4-Amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphoric acid	Generator
4-Amino-4-deoxy-α-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphate	Generator
4-Amino-4-deoxy-α-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphoric acid	Generator

Molecular Formula

C₆₁H₁₀₀NO₈P

Average Mass

1006.4224

Monoisotopic Mass

1005.718655693

IUPAC Name

N-[(3S,4S,5R,6S)-4,5-dihydroxy-6-{[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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]oxy})phosphoryl]oxy}oxan-3-yl]carboximidic acid

Traditional Name

N-[(3S,4S,5R,6S)-4,5-dihydroxy-6-({hydroxy[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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]oxyphosphoryl}oxy)oxan-3-yl]carboximidic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1

InChI Key

KDTATMYQJZYGGT-CRHUQJHVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bactoprenol monophosphates. These are polyprenyl compounds consisting of a monophosphate group substituted by a bactoprenyl moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Bactoprenol monophosphates

Alternative Parents

Substituents

Polyterpenoid
Bactoprenol monophosphate
Polyprenyl monophosphate
Isoprenoid phosphate
Dialkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
1,2-diol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organonitrogen compound
Alcohol
Organic oxide
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

polyprenyl glycosyl phosphate (CHEBI:53028 )
Bactoprenol monophosphates (C16156 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00075 g/L	ALOGPS
logP	9.18	ALOGPS
logP	15.22	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
pKa (Strongest Basic)	2.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	138.04 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	309.59 m³·mol⁻¹	ChemAxon
Polarizability	116.21 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	splash10-0002-1100000795-cfc43b861a5ee8ffbd62	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-aa8f4721c04ca5ab337d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-2200000930-3b10aad6c30762fed06a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ufr-9410000021-4c5722c0f49ce0082a03	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9030000111-febe9824a60d18b93b15	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-75958bc230996b65f282	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0014727	4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphate	4-Amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphate	Probable 4-deoxy-4-formamido-L-arabinose-phosphoundecaprenol deformylase ArnD	Removal of the N-terminal formyl group	RHEA	34755880
MMDBr0019255	4-Amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphate	L-Ara4N-modified KDO2-Lipid A	Undecaprenyl phosphate-alpha-4-amino-4-deoxy-L-arabinose arabinosyl transferase	Transfer of the L-Ara4N moiety	PathBank	31602464

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	72	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; River trout	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

C16156

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

53028

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 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 4-Amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphate (MMDBc0031757)

MOL for #<Metabolite:0x000055c7992400c0>

3D MOL for #<Metabolite:0x000055c7992400c0>

3D SDF for #<Metabolite:0x000055c7992400c0>

3D-SDF for #<Metabolite:0x000055c7992400c0>

PDB for #<Metabolite:0x000055c7992400c0>

3D PDB for #<Metabolite:0x000055c7992400c0>

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INCHI for #<Metabolite:0x000055c7992400c0>

Structure for #<Metabolite:0x000055c7992400c0>

3D Structure for #<Metabolite:0x000055c7992400c0>