MiMeDB: Showing metabocard for N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate (MMDBc0056158)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:18:23 UTC

Update Date

2022-08-12 20:09:36 UTC

Metabolite ID

MMDBc0056158

Metabolite Identification

Common Name

N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate

Description

N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-) belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. Based on a literature review a significant number of articles have been published on N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222182D          

 95 95  0  0  1  0            999 V2000
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   -2.1434  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171  -10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 16  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
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 31 18  1  0  0  0  0
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 37 21  1  0  0  0  0
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 63 93  1  1  0  0  0
 64 94  1  6  0  0  0
 65 95  1  1  0  0  0
M  CHG  2  68  -1  69  -1
M  END


  Mrv1652306172222182D          

 95 95  0  0  1  0            999 V2000
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   -2.1434  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -18.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -16.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
 26 16  1  0  0  0  0
 27 16  1  0  0  0  0
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 51  5  1  0  0  0  0
 51 31  1  0  0  0  0
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 52  6  1  0  0  0  0
 52 33  1  0  0  0  0
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 53  7  1  0  0  0  0
 53 35  1  0  0  0  0
 53 36  2  0  0  0  0
 54  8  1  0  0  0  0
 54 37  1  0  0  0  0
 54 38  2  0  0  0  0
 55  9  1  0  0  0  0
 55 39  1  0  0  0  0
 55 40  2  0  0  0  0
 56 10  1  0  0  0  0
 56 41  1  0  0  0  0
 56 42  2  0  0  0  0
 57 11  1  0  0  0  0
 57 43  1  0  0  0  0
 57 44  2  0  0  0  0
 58 12  1  0  0  0  0
 58 45  1  0  0  0  0
 58 46  2  0  0  0  0
 59 13  1  1  0  0  0
 60 14  1  4  0  0  0
 61 15  1  4  0  0  0
 62 59  1  0  0  0  0
 64 62  1  0  0  0  0
 64 63  1  0  0  0  0
 65 63  1  0  0  0  0
 66 60  2  0  0  0  0
 62 66  1  6  0  0  0
 67 61  2  0  0  0  0
 63 67  1  6  0  0  0
 68 60  1  0  0  0  0
 69 61  1  0  0  0  0
 64 70  1  6  0  0  0
 75 47  1  0  0  0  0
 76 59  1  0  0  0  0
 76 65  1  0  0  0  0
 65 77  1  6  0  0  0
 79 71  1  0  0  0  0
 79 72  2  0  0  0  0
 79 75  1  0  0  0  0
 79 78  1  0  0  0  0
 80 73  1  0  0  0  0
 80 74  2  0  0  0  0
 80 77  1  0  0  0  0
 80 78  1  0  0  0  0
 81 28  1  0  0  0  0
 82 30  1  0  0  0  0
 83 32  1  0  0  0  0
 84 34  1  0  0  0  0
 85 36  1  0  0  0  0
 86 38  1  0  0  0  0
 87 40  1  0  0  0  0
 88 42  1  0  0  0  0
 89 44  1  0  0  0  0
 90 46  1  0  0  0  0
 59 91  1  6  0  0  0
 62 92  1  1  0  0  0
 63 93  1  1  0  0  0
 64 94  1  6  0  0  0
 65 95  1  1  0  0  0
M  CHG  2  68  -1  69  -1
M  END
> <DATABASE_ID>
MMDBc0056158

> <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)O[C@@]1([H])O[C@]([H])(C)[C@@]([H])(N=C(C)[O-])[C@]([H])(O)[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C65H108N2O11P2/c1-48(2)26-16-27-49(3)28-17-29-50(4)30-18-31-51(5)32-19-33-52(6)34-20-35-53(7)36-21-37-54(8)38-22-39-55(9)40-23-41-56(10)42-24-43-57(11)44-25-45-58(12)46-47-75-79(71,72)78-80(73,74)77-65-63(67-61(15)69)64(70)62(59(13)76-65)66-60(14)68/h26,28,30,32,34,36,38,40,42,44,46,59,62-65,70H,16-25,27,29,31,33,35,37,39,41,43,45,47H2,1-15H3,(H,66,68)(H,67,69)(H,71,72)(H,73,74)/p-2/b49-28+,50-30+,51-32+,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-,58-46-/t59-,62-,63-,64+,65-/m1/s1

> <INCHI_KEY>
IUPUBECBZWCNJL-DBXODTDNSA-L

> <FORMULA>
C65H106N2O11P2

> <MOLECULAR_WEIGHT>
1153.515

> <EXACT_MASS>
1152.728283397

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
186

> <JCHEM_AVERAGE_POLARIZABILITY>
129.69205686410862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,5S,6R)-4-hydroxy-2-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,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]oxy})phosphoryl]oxy})phosphoryl]oxy}-6-methyl-5-[(1-oxidoethylidene)amino]oxan-3-yl]ethanecarboximidate

> <JCHEM_LOGP>
15.986116191871622

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.238701235649633

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7594328270008273

> <JCHEM_PKA_STRONGEST_BASIC>
2.391592815639945

> <JCHEM_POLAR_SURFACE_AREA>
202.58999999999995

> <JCHEM_REFRACTIVITY>
362.0986

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4S,5S,6R)-4-hydroxy-2-{[hydroxy([hydroxy([(2Z,6Z,10Z,14Z,18Z,22Z,26Z,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]oxy)phosphoryl]oxy)phosphoryl]oxy}-6-methyl-5-[(1-oxidoethylidene)amino]oxan-3-yl]ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.667 -41.580   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001 -39.270   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -34.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -30.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -37.730   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -33.110   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -28.490   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -39.270   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000 -36.960   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -34.650   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667 -32.340   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001 -30.030   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667 -40.040   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000 -35.420   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667 -30.800   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.334   2.310   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   1.540   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   68  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O-1
HETATM   69  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O-1
HETATM   70  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       5.541  -5.390   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       2.461  -5.390   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   79  P   UNK     0       4.001  -5.390   0.000  0.00  0.00           P+0
HETATM   80  P   UNK     0       2.667  -3.080   0.000  0.00  0.00           P+0
HETATM   81  H   UNK     0       2.667 -35.420   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.335 -30.800   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.002 -26.180   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.336 -19.250   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      13.337 -16.940   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      20.005 -19.250   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      18.672 -12.320   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      12.003 -14.630   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      10.669  -7.700   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.001 -10.010   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
CONECT    1   48                                                            
CONECT    2   48                                                            
CONECT    3   49                                                            
CONECT    4   50                                                            
CONECT    5   51                                                            
CONECT    6   52                                                            
CONECT    7   53                                                            
CONECT    8   54                                                            
CONECT    9   55                                                            
CONECT   10   56                                                            
CONECT   11   57                                                            
CONECT   12   58                                                            
CONECT   13   59                                                            
CONECT   14   60                                                            
CONECT   15   61                                                            
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   48                                                       
CONECT   27   16   49                                                       
CONECT   28   17   49   81                                                  
CONECT   29   17   50                                                       
CONECT   30   18   50   82                                                  
CONECT   31   18   51                                                       
CONECT   32   19   51   83                                                  
CONECT   33   19   52                                                       
CONECT   34   20   52   84                                                  
CONECT   35   20   53                                                       
CONECT   36   21   53   85                                                  
CONECT   37   21   54                                                       
CONECT   38   22   54   86                                                  
CONECT   39   22   55                                                       
CONECT   40   23   55   87                                                  
CONECT   41   23   56                                                       
CONECT   42   24   56   88                                                  
CONECT   43   24   57                                                       
CONECT   44   25   57   89                                                  
CONECT   45   25   58                                                       
CONECT   46   47   58   90                                                  
CONECT   47   46   75                                                       
CONECT   48    1    2   26                                                  
CONECT   49    3   27   28                                                  
CONECT   50    4   29   30                                                  
CONECT   51    5   31   32                                                  
CONECT   52    6   33   34                                                  
CONECT   53    7   35   36                                                  
CONECT   54    8   37   38                                                  
CONECT   55    9   39   40                                                  
CONECT   56   10   41   42                                                  
CONECT   57   11   43   44                                                  
CONECT   58   12   45   46                                                  
CONECT   59   13   62   76   91                                             
CONECT   60   14   66   68                                                  
CONECT   61   15   67   69                                                  
CONECT   62   59   64   66   92                                             
CONECT   63   64   65   67   93                                             
CONECT   64   62   63   70   94                                             
CONECT   65   63   76   77   95                                             
CONECT   66   60   62                                                       
CONECT   67   61   63                                                       
CONECT   68   60                                                            
CONECT   69   61                                                            
CONECT   70   64                                                            
CONECT   71   79                                                            
CONECT   72   79                                                            
CONECT   73   80                                                            
CONECT   74   80                                                            
CONECT   75   47   79                                                       
CONECT   76   59   65                                                       
CONECT   77   65   80                                                       
CONECT   78   79   80                                                       
CONECT   79   71   72   75   78                                             
CONECT   80   73   74   77   78                                             
CONECT   81   28                                                            
CONECT   82   30                                                            
CONECT   83   32                                                            
CONECT   84   34                                                            
CONECT   85   36                                                            
CONECT   86   38                                                            
CONECT   87   40                                                            
CONECT   88   42                                                            
CONECT   89   44                                                            
CONECT   90   46                                                            
CONECT   91   59                                                            
CONECT   92   62                                                            
CONECT   93   63                                                            
CONECT   94   64                                                            
CONECT   95   65                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  190    0
END

Synonyms

Value	Source
N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate	ChEBI
N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate	ChEBI
N,N'-diacetyl-a-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate	Generator
N,N'-diacetyl-a-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphoric acid	Generator
N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphoric acid	Generator
N,N'-diacetyl-α-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate	Generator
N,N'-diacetyl-α-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphoric acid	Generator
N,N'-diacetyl-a-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate	Generator
N,N'-diacetyl-a-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acid	Generator
N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acid	Generator
N,N'-diacetyl-α-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate	Generator
N,N'-diacetyl-α-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acid	Generator
N,N'-diacetyl-a-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)	Generator
N,N'-diacetyl-a-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)	Generator
N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)	Generator
N,N'-diacetyl-α-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)	Generator
N,N'-diacetyl-α-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)	Generator

Molecular Formula

C₆₅H₁₀₆N₂O₁₁P₂

Average Mass

1153.515

Monoisotopic Mass

1152.728283397

IUPAC Name

N-[(2R,3R,4S,5S,6R)-4-hydroxy-2-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,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]oxy})phosphoryl]oxy})phosphoryl]oxy}-6-methyl-5-[(1-oxidoethylidene)amino]oxan-3-yl]ethanecarboximidate

Traditional Name

N-[(2R,3R,4S,5S,6R)-4-hydroxy-2-{[hydroxy([hydroxy([(2Z,6Z,10Z,14Z,18Z,22Z,26Z,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]oxy)phosphoryl]oxy)phosphoryl]oxy}-6-methyl-5-[(1-oxidoethylidene)amino]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)O[C@@]1([H])O[C@]([H])(C)[C@@]([H])(N=C(C)[O-])[C@]([H])(O)[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C65H108N2O11P2/c1-48(2)26-16-27-49(3)28-17-29-50(4)30-18-31-51(5)32-19-33-52(6)34-20-35-53(7)36-21-37-54(8)38-22-39-55(9)40-23-41-56(10)42-24-43-57(11)44-25-45-58(12)46-47-75-79(71,72)78-80(73,74)77-65-63(67-61(15)69)64(70)62(59(13)76-65)66-60(14)68/h26,28,30,32,34,36,38,40,42,44,46,59,62-65,70H,16-25,27,29,31,33,35,37,39,41,43,45,47H2,1-15H3,(H,66,68)(H,67,69)(H,71,72)(H,73,74)/p-2/b49-28+,50-30+,51-32+,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-,58-46-/t59-,62-,63-,64+,65-/m1/s1

InChI Key

IUPUBECBZWCNJL-DBXODTDNSA-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
Bactoprenol diphosphate
Polyprenyl monophosphate
Polyprenyl phosphate skeleton
Hexose monosaccharide
Isoprenoid phosphate
Monosaccharide phosphate
Organic pyrophosphate
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:68672 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	15.99	ChemAxon
pKa (Strongest Acidic)	1.76	ChemAxon
pKa (Strongest Basic)	2.39	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	202.59 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	362.1 m³·mol⁻¹	ChemAxon
Polarizability	129.69 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

Not Available

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
MMDBr0015353	N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate	Hydrogen Ion	N,N'-diacetylbacillosaminyl-diphospho-undecaprenol alpha-1,3-N-acetylgalactosaminyltransferase	Transfer of a acetylgalactosaminyl group	RHEA	34755880
MMDBr0015354	tri-trans,hepta-cis-undecaprenyl phosphate	N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate	Undecaprenyl phosphate N,N'-diacetylbacillosamine 1-phosphate transferase	Undecaprenyl phosphate N,N'-diacetylbacillosamine 1-phosphate transferase	RHEA	34755880

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

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

28533257

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70678914

PDB ID

Not Available

ChEBI ID

68672

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate (MMDBc0056158)

MOL for #<Metabolite:0x0000564af2e7c500>

3D MOL for #<Metabolite:0x0000564af2e7c500>

3D SDF for #<Metabolite:0x0000564af2e7c500>

3D-SDF for #<Metabolite:0x0000564af2e7c500>

PDB for #<Metabolite:0x0000564af2e7c500>

3D PDB for #<Metabolite:0x0000564af2e7c500>

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INCHI for #<Metabolite:0x0000564af2e7c500>

Structure for #<Metabolite:0x0000564af2e7c500>

3D Structure for #<Metabolite:0x0000564af2e7c500>