MiMeDB: Showing metabocard for alpha-D-Mannosyl-(1->3)-N-acetyl-alpha-D-galctosaminyl-1-diphospho-di-trans,octa-cis-undecaprenol (MMDBc0057107)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-10-17 17:52:43 UTC

Update Date

2022-10-17 17:52:43 UTC

Metabolite ID

MMDBc0057107

Metabolite Identification

Common Name

alpha-D-Mannosyl-(1->3)-N-acetyl-alpha-D-galctosaminyl-1-diphospho-di-trans,octa-cis-undecaprenol

Description

Based on a literature review very few articles have been published on CHEBI:167140.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652310172219522D          

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M  CHG  2  31  -1  33  -1
M  END


  Mrv1652310172219522D          

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  -15.7184   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  1  0  0  0
 12 13  1  0  0  0  0
  9 14  1  1  0  0  0
  8 15  1  1  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 19 24  1  6  0  0  0
 18 25  1  1  0  0  0
 17 26  1  1  0  0  0
  7 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  2  0  0  0  0
  2 33  1  0  0  0  0
  2 34  2  0  0  0  0
  1 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 75 82  1  0  0  0  0
 71 83  1  0  0  0  0
 67 84  1  0  0  0  0
 63 85  1  0  0  0  0
 59 86  1  0  0  0  0
 55 87  1  0  0  0  0
 51 88  1  0  0  0  0
 47 89  1  0  0  0  0
M  CHG  2  31  -1  33  -1
M  END
> <DATABASE_ID>
MMDBc0057107

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64+,65+,66+,67-,68-,69-/m1/s1

> <INCHI_KEY>
WZXSCLOEBAZOTJ-AIXVZFPVSA-L

> <FORMULA>
C69H113NO17P2

> <MOLECULAR_WEIGHT>
1290.602

> <EXACT_MASS>
1289.749472338

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
202

> <JCHEM_AVERAGE_POLARIZABILITY>
145.11965181951516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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 {[(2R,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl phosphono]oxy}phosphonate

> <ALOGPS_LOGP>
7.25

> <JCHEM_LOGP>
12.799574994666667

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1720344130426694

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7328514888818596

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083560709542

> <JCHEM_POLAR_SURFACE_AREA>
286.11999999999995

> <JCHEM_REFRACTIVITY>
360.5668999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(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 [(2R,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl phosphono]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-OCT-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-OCT-22         0                                  
HETATM    1  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0       1.334   2.310   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0       2.667   0.000   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.437   1.334   0.000  0.00  0.00           O-1
HETATM   32  O   UNK     0       1.897  -1.334   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.874   2.310   0.000  0.00  0.00           O-1
HETATM   34  O   UNK     0      -0.206   2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.668   8.470   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      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -14.670  11.550   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -14.670  13.090   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -16.004  15.400   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -17.338  16.170   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -18.672  15.400   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -20.005  16.170   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -21.339  15.400   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -22.673  16.170   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -22.673  17.710   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -24.006  18.480   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -24.006  20.020   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -25.340  20.790   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -26.674  20.020   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -26.674  18.480   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -28.007  17.710   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -29.341  18.480   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -29.341  20.020   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -28.007  20.790   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -28.007  22.330   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -29.341  23.100   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -29.341  24.640   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -28.007  25.410   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -28.007  26.950   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -26.674  27.720   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -26.674  29.260   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -25.340  30.030   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -25.340  31.570   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -24.006  32.340   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -24.006  33.880   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -22.673  31.570   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -25.340  26.950   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -30.675  22.330   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -30.675  17.710   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -25.340  22.330   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -24.006  15.400   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -17.338  17.710   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
CONECT    1    2   35                                                       
CONECT    2    1    3   33   34                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   31   32                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    9                                                            
CONECT   15    8   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   18                                                            
CONECT   26   17                                                            
CONECT   27    7   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    2                                                            
CONECT   34    2                                                            
CONECT   35    1   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   89                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   88                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   87                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   86                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   85                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   84                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72   83                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76   82                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   75                                                            
CONECT   83   71                                                            
CONECT   84   67                                                            
CONECT   85   63                                                            
CONECT   86   59                                                            
CONECT   87   55                                                            
CONECT   88   51                                                            
CONECT   89   47                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  180    0
END

Synonyms

Not Available

Molecular Formula

C₆₉H₁₁₃NO₁₇P₂

Average Mass

1290.602

Monoisotopic Mass

1289.749472338

IUPAC Name

(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 {[(2R,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl phosphono]oxy}phosphonate

Traditional Name

(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 [(2R,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl phosphono]oxyphosphonate

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1NC(C)=O

InChI Identifier

InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64+,65+,66+,67-,68-,69-/m1/s1

InChI Key

WZXSCLOEBAZOTJ-AIXVZFPVSA-L

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00084 g/L	ALOGPS
logP	7.25	ALOGPS
logP	12.8	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	286.12 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	360.57 m³·mol⁻¹	ChemAxon
Polarizability	145.12 Å³	ChemAxon
Number of Rings	2	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

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

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

155289507

PDB ID

Not Available

ChEBI ID

Not Available

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 alpha-D-Mannosyl-(1->3)-N-acetyl-alpha-D-galctosaminyl-1-diphospho-di-trans,octa-cis-undecaprenol (MMDBc0057107)

MOL for #<Metabolite:0x00005634c2c8b570>

3D MOL for #<Metabolite:0x00005634c2c8b570>

3D SDF for #<Metabolite:0x00005634c2c8b570>

3D-SDF for #<Metabolite:0x00005634c2c8b570>

PDB for #<Metabolite:0x00005634c2c8b570>

3D PDB for #<Metabolite:0x00005634c2c8b570>

SMILES for #<Metabolite:0x00005634c2c8b570>

INCHI for #<Metabolite:0x00005634c2c8b570>

Structure for #<Metabolite:0x00005634c2c8b570>

3D Structure for #<Metabolite:0x00005634c2c8b570>