Showing metabocard for GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol (MMDBc0031733)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:46:58 UTC
Update Date2022-08-31 18:24:01 UTC
Metabolite IDMMDBc0031733
Metabolite Identification
Common NameGlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol
DescriptionGlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol is an intermediate in peptidoglycan synthesis. It is a substrate for peptidoglycan glycosyltransferase (EC 2.4.1.129) which catalyzes the chemical reaction [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)]n- diphosphoundecaprenol + GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)- diphosphoundecaprenol <=> [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)]n+1- diphosphoundecaprenol + undecaprenyl diphosphate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb3885efd8>

 
  Mrv0541 07191210222D          
 
130131  0  0  1  0            999 V2000
   20.6250  -12.1687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9237  -11.7562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2850  -11.7975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6250  -14.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9237  -10.9725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6862  -11.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2850  -10.9725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9862  -12.1687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9237  -14.6025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6250  -10.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2225  -10.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6137  -12.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9862  -10.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9237  -15.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2225  -14.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2225   -9.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6137  -13.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9125  -12.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2225  -15.7575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5837  -15.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8712  -13.7362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2737  -13.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2112  -12.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5625  -16.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2112  -13.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8712  -14.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9337  -13.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5100  -12.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8612  -15.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5212  -16.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5100  -13.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6350  -13.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9337  -12.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5100  -11.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1600  -16.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8612  -14.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4587  -15.7162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7575  -16.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2525  -14.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0975  -15.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4687  -15.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2525  -14.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3962  -16.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6950  -15.7162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3962  -16.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9937  -16.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2925  -15.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9937  -16.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6325  -16.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925  -14.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900  -16.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2925  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5912  -18.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287  -16.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300  -15.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5912  -19.3050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8275  -16.8712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1262  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8275  -17.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250  -16.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1675  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5450   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9262   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4512  -10.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.6300   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8875   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1450   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8875   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4025   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7012   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9587   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2162   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9587   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4737   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7725   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0300   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2875   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0300   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5850  -10.5600    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.7187  -10.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5850   -9.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5850  -11.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8525  -10.5600    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8525   -9.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8525  -11.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5696  -12.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5315  -12.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5696  -13.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9262   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9262   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9262   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9262   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9262   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9262   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9262   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
 12  6  1  1  0  0  0
  7 13  1  6  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  6  0  0  0
 18 23  1  0  0  0  0
 24 19  1  1  0  0  0
 21 25  1  0  0  0  0
 21 26  1  1  0  0  0
 22 27  1  0  0  0  0
 23 28  1  1  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  6  0  0  0
 27 32  1  0  0  0  0
 27 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  2  0  0  0  0
 37 35  1  6  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 46 44  1  1  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  2  0  0  0  0
 48 51  1  0  0  0  0
 52 49  1  6  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 54 58  2  0  0  0  0
 56 59  1  0  0  0  0
 60 57  1  6  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  2  0  0  0  0
  7 10  1  0  0  0  0
 23 25  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
 78 80  1  0  0  0  0
 79 81  1  0  0  0  0
 74 76  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 83 85  1  0  0  0  0
 84 65  1  0  0  0  0
 73 75  1  0  0  0  0
 71 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  1  0  0  0  0
 86 89  2  0  0  0  0
 87 90  1  0  0  0  0
 90 13  1  0  0  0  0
 90 91  1  0  0  0  0
 90 92  2  0  0  0  0
  8 93  1  0  0  0  0
 93 94  1  0  0  0  0
 93 95  2  0  0  0  0
 67 68  1  0  0  0  0
 67 66  1  0  0  0  0
 69 70  1  0  0  0  0
 70 67  2  0  0  0  0
127126  1  0  0  0  0
127128  1  0  0  0  0
130127  2  0  0  0  0
129130  1  0  0  0  0
122121  1  0  0  0  0
122123  1  0  0  0  0
125122  2  0  0  0  0
124125  1  0  0  0  0
117116  1  0  0  0  0
117118  1  0  0  0  0
120117  2  0  0  0  0
119120  1  0  0  0  0
112111  1  0  0  0  0
112113  1  0  0  0  0
115112  2  0  0  0  0
114115  1  0  0  0  0
107106  1  0  0  0  0
107108  1  0  0  0  0
110107  2  0  0  0  0
109110  1  0  0  0  0
102101  1  0  0  0  0
102103  1  0  0  0  0
105102  2  0  0  0  0
104105  1  0  0  0  0
 97 96  1  0  0  0  0
 97 98  1  0  0  0  0
100 97  2  0  0  0  0
 99100  1  0  0  0  0
 96 69  1  0  0  0  0
 66104  1  0  0  0  0
101109  1  0  0  0  0
106114  1  0  0  0  0
111119  1  0  0  0  0
116124  1  0  0  0  0
121129  1  0  0  0  0
 65126  1  0  0  0  0
 71 99  1  0  0  0  0
M  STY  1   1 MUL
M  SCN  1   1 HT 
M  SAL   1 15  66  67  68  69  70  96  97  98  99 100 101 102 103 104 105
M  SAL   1 15 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120
M  SAL   1 10 121 122 123 124 125 126 127 128 129 130
M  SPA   1  5  66  67  68  69  70
M  SDI   1  4   26.3175  -10.6012   26.3175   -7.5075
M  SDI   1  4   28.0912   -7.5075   28.0912  -10.6012
M  SBL   1  2 131 130
M  SMT   1 8
M  END
Download

3D MOL for #<Metabolite:0x00007fdb3885efd8>

Download
3D SDF for #<Metabolite:0x00007fdb3885efd8>
 
  Mrv0541 07191210222D          
 
130131  0  0  1  0            999 V2000
   20.6250  -12.1687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9237  -11.7562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2850  -11.7975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6250  -14.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9237  -10.9725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6862  -11.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2850  -10.9725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9862  -12.1687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9237  -14.6025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6250  -10.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2225  -10.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6137  -12.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9862  -10.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9237  -15.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2225  -14.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2225   -9.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6137  -13.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9125  -12.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2225  -15.7575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5837  -15.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8712  -13.7362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2737  -13.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2112  -12.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5625  -16.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2112  -13.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8712  -14.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9337  -13.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5100  -12.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8612  -15.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5212  -16.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5100  -13.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6350  -13.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9337  -12.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5100  -11.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1600  -16.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8612  -14.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4587  -15.7162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7575  -16.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2525  -14.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0975  -15.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4687  -15.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2525  -14.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3962  -16.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6950  -15.7162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3962  -16.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9937  -16.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2925  -15.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9937  -16.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6325  -16.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925  -14.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900  -16.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2925  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5912  -18.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287  -16.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300  -15.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5912  -19.3050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8275  -16.8712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1262  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8275  -17.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250  -16.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1675  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5450   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9262   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4512  -10.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.6300   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8875   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1450   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8875   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4025   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7012   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9587   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2162   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9587   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4737   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7725   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0300   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2875   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0300   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5850  -10.5600    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.7187  -10.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5850   -9.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5850  -11.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8525  -10.5600    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8525   -9.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8525  -11.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5696  -12.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5315  -12.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5696  -13.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9262   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9262   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9262   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9262   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9262   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9262   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9262   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1837   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
 12  6  1  1  0  0  0
  7 13  1  6  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  6  0  0  0
 18 23  1  0  0  0  0
 24 19  1  1  0  0  0
 21 25  1  0  0  0  0
 21 26  1  1  0  0  0
 22 27  1  0  0  0  0
 23 28  1  1  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  6  0  0  0
 27 32  1  0  0  0  0
 27 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  2  0  0  0  0
 37 35  1  6  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 46 44  1  1  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  2  0  0  0  0
 48 51  1  0  0  0  0
 52 49  1  6  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 54 58  2  0  0  0  0
 56 59  1  0  0  0  0
 60 57  1  6  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  2  0  0  0  0
  7 10  1  0  0  0  0
 23 25  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
 78 80  1  0  0  0  0
 79 81  1  0  0  0  0
 74 76  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 83 85  1  0  0  0  0
 84 65  1  0  0  0  0
 73 75  1  0  0  0  0
 71 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  1  0  0  0  0
 86 89  2  0  0  0  0
 87 90  1  0  0  0  0
 90 13  1  0  0  0  0
 90 91  1  0  0  0  0
 90 92  2  0  0  0  0
  8 93  1  0  0  0  0
 93 94  1  0  0  0  0
 93 95  2  0  0  0  0
 67 68  1  0  0  0  0
 67 66  1  0  0  0  0
 69 70  1  0  0  0  0
 70 67  2  0  0  0  0
127126  1  0  0  0  0
127128  1  0  0  0  0
130127  2  0  0  0  0
129130  1  0  0  0  0
122121  1  0  0  0  0
122123  1  0  0  0  0
125122  2  0  0  0  0
124125  1  0  0  0  0
117116  1  0  0  0  0
117118  1  0  0  0  0
120117  2  0  0  0  0
119120  1  0  0  0  0
112111  1  0  0  0  0
112113  1  0  0  0  0
115112  2  0  0  0  0
114115  1  0  0  0  0
107106  1  0  0  0  0
107108  1  0  0  0  0
110107  2  0  0  0  0
109110  1  0  0  0  0
102101  1  0  0  0  0
102103  1  0  0  0  0
105102  2  0  0  0  0
104105  1  0  0  0  0
 97 96  1  0  0  0  0
 97 98  1  0  0  0  0
100 97  2  0  0  0  0
 99100  1  0  0  0  0
 96 69  1  0  0  0  0
 66104  1  0  0  0  0
101109  1  0  0  0  0
106114  1  0  0  0  0
111119  1  0  0  0  0
116124  1  0  0  0  0
121129  1  0  0  0  0
 65126  1  0  0  0  0
 71 99  1  0  0  0  0
M  STY  1   1 MUL
M  SCN  1   1 HT 
M  SAL   1 15  66  67  68  69  70  96  97  98  99 100 101 102 103 104 105
M  SAL   1 15 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120
M  SAL   1 10 121 122 123 124 125 126 127 128 129 130
M  SPA   1  5  66  67  68  69  70
M  SDI   1  4   26.3175  -10.6012   26.3175   -7.5075
M  SDI   1  4   28.0912   -7.5075   28.0912  -10.6012
M  SBL   1  2 131 130
M  SMT   1 8
M  END
> <DATABASE_ID>
MMDBc0031733

> <DATABASE_NAME>
MIME

> <SMILES>
NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\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)CCC=C(C)C)[C@@H]1NC(C)=O)C(O)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1

> <INCHI_KEY>
ULXTYUPMJXVUHQ-OVTFQNCVSA-N

> <FORMULA>
C94H156N8O26P2

> <MOLECULAR_WEIGHT>
1876.23

> <EXACT_MASS>
1875.060600228

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
202.75016267800743

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-2-[(2S)-2-[(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[hydroxy({[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})phosphoryl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]butanoic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
8.789185681566261

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.8132661284105995

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7123654079365638

> <JCHEM_PKA_STRONGEST_BASIC>
10.193721582410607

> <JCHEM_POLAR_SURFACE_AREA>
524.4499999999999

> <JCHEM_REFRACTIVITY>
503.83089999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
63

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lipid II

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb3885efd8>
Download
PDB for #<Metabolite:0x00007fdb3885efd8>
HEADER    PROTEIN                                 19-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-12         0                                  
HETATM    1  C   UNK     0      38.500 -22.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      37.191 -21.945   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.732 -22.022   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      38.500 -26.488   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      37.191 -20.482   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      34.881 -22.176   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      39.732 -20.482   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      41.041 -22.715   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      37.191 -27.258   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      38.500 -19.712   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      35.882 -19.712   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.879 -23.408   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      41.041 -19.712   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      37.191 -28.721   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.882 -26.488   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      35.882 -18.249   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      32.879 -24.948   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      31.570 -22.715   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      35.882 -29.414   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      38.423 -29.491   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      31.493 -25.641   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      34.111 -25.641   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      30.261 -23.408   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.650 -30.184   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.261 -24.871   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      31.493 -27.104   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      35.343 -24.871   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.952 -22.715   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.341 -29.414   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.573 -31.647   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      28.952 -25.641   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      36.652 -25.641   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      35.343 -23.408   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      28.952 -21.175   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      32.032 -30.107   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0      33.341 -27.951   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      30.723 -29.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.414 -30.107   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.338 -27.951   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.182 -29.337   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      28.875 -28.105   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      30.338 -26.411   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      26.873 -30.107   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      25.564 -29.337   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      26.873 -31.647   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      24.255 -30.107   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.946 -29.337   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.255 -31.647   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      21.714 -30.107   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0      22.946 -27.874   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      22.946 -32.340   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.328 -30.800   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.946 -33.880   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.096 -30.030   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.328 -32.340   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      21.637 -34.573   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      17.787 -30.800   0.000  0.00  0.00           N+0
HETATM   58  O   UNK     0      19.096 -28.567   0.000  0.00  0.00           O+0
HETATM   59  N   UNK     0      21.637 -36.036   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      16.478 -31.493   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.169 -30.800   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.478 -33.033   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      13.860 -31.493   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      15.246 -29.260   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      53.284 -16.247   0.000  0.00  0.00           C+0
HETATM   66  C           1      52.129 -17.017   0.000  0.00  0.00           C+0
HETATM   67  C           1      50.743 -16.247   0.000  0.00  0.00           C+0
HETATM   68  C           1      50.743 -14.707   0.000  0.00  0.00           C+0
HETATM   69  C           1      49.434 -18.557   0.000  0.00  0.00           C+0
HETATM   70  C           1      49.434 -17.017   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      47.509 -19.712   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      68.376 -17.017   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      66.990 -16.247   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      65.604 -17.017   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      66.990 -14.707   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      64.218 -16.247   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      62.909 -17.017   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      61.523 -16.247   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      60.137 -17.017   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      61.523 -14.707   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      58.751 -16.247   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      57.442 -17.017   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      56.056 -16.247   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      54.670 -17.017   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      56.056 -14.707   0.000  0.00  0.00           C+0
HETATM   86  P   UNK     0      45.892 -19.712   0.000  0.00  0.00           P+0
HETATM   87  O   UNK     0      44.275 -19.712   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      45.892 -18.095   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      45.892 -21.329   0.000  0.00  0.00           O+0
HETATM   90  P   UNK     0      42.658 -19.712   0.000  0.00  0.00           P+0
HETATM   91  O   UNK     0      42.658 -18.095   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      42.658 -21.329   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      42.130 -23.804   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      43.925 -23.202   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      42.130 -25.344   0.000  0.00  0.00           O+0
HETATM   96  C           1      52.129 -17.017   0.000  0.00  0.00           C+0
HETATM   97  C           1      50.743 -16.247   0.000  0.00  0.00           C+0
HETATM   98  C           1      50.743 -14.707   0.000  0.00  0.00           C+0
HETATM   99  C           1      49.434 -18.557   0.000  0.00  0.00           C+0
HETATM  100  C           1      49.434 -17.017   0.000  0.00  0.00           C+0
HETATM  101  C           1      52.129 -17.017   0.000  0.00  0.00           C+0
HETATM  102  C           1      50.743 -16.247   0.000  0.00  0.00           C+0
HETATM  103  C           1      50.743 -14.707   0.000  0.00  0.00           C+0
HETATM  104  C           1      49.434 -18.557   0.000  0.00  0.00           C+0
HETATM  105  C           1      49.434 -17.017   0.000  0.00  0.00           C+0
HETATM  106  C           1      52.129 -17.017   0.000  0.00  0.00           C+0
HETATM  107  C           1      50.743 -16.247   0.000  0.00  0.00           C+0
HETATM  108  C           1      50.743 -14.707   0.000  0.00  0.00           C+0
HETATM  109  C           1      49.434 -18.557   0.000  0.00  0.00           C+0
HETATM  110  C           1      49.434 -17.017   0.000  0.00  0.00           C+0
HETATM  111  C           1      52.129 -17.017   0.000  0.00  0.00           C+0
HETATM  112  C           1      50.743 -16.247   0.000  0.00  0.00           C+0
HETATM  113  C           1      50.743 -14.707   0.000  0.00  0.00           C+0
HETATM  114  C           1      49.434 -18.557   0.000  0.00  0.00           C+0
HETATM  115  C           1      49.434 -17.017   0.000  0.00  0.00           C+0
HETATM  116  C           1      52.129 -17.017   0.000  0.00  0.00           C+0
HETATM  117  C           1      50.743 -16.247   0.000  0.00  0.00           C+0
HETATM  118  C           1      50.743 -14.707   0.000  0.00  0.00           C+0
HETATM  119  C           1      49.434 -18.557   0.000  0.00  0.00           C+0
HETATM  120  C           1      49.434 -17.017   0.000  0.00  0.00           C+0
HETATM  121  C           1      52.129 -17.017   0.000  0.00  0.00           C+0
HETATM  122  C           1      50.743 -16.247   0.000  0.00  0.00           C+0
HETATM  123  C           1      50.743 -14.707   0.000  0.00  0.00           C+0
HETATM  124  C           1      49.434 -18.557   0.000  0.00  0.00           C+0
HETATM  125  C           1      49.434 -17.017   0.000  0.00  0.00           C+0
HETATM  126  C           1      52.129 -17.017   0.000  0.00  0.00           C+0
HETATM  127  C           1      50.743 -16.247   0.000  0.00  0.00           C+0
HETATM  128  C           1      50.743 -14.707   0.000  0.00  0.00           C+0
HETATM  129  C           1      49.434 -18.557   0.000  0.00  0.00           C+0
HETATM  130  C           1      49.434 -17.017   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   13   10                                                  
CONECT    8    3   93                                                       
CONECT    9    4   14   15                                                  
CONECT   10    5    7                                                       
CONECT   11    5   16                                                       
CONECT   12    6   17   18                                                  
CONECT   13    7   90                                                       
CONECT   14    9   19   20                                                  
CONECT   15    9                                                            
CONECT   16   11                                                            
CONECT   17   12   21   22                                                  
CONECT   18   12   23                                                       
CONECT   19   14   24                                                       
CONECT   20   14                                                            
CONECT   21   17   25   26                                                  
CONECT   22   17   27                                                       
CONECT   23   18   28   25                                                  
CONECT   24   19   29   30                                                  
CONECT   25   21   31   23                                                  
CONECT   26   21                                                            
CONECT   27   22   32   33                                                  
CONECT   28   23   34                                                       
CONECT   29   24   35   36                                                  
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   27                                                            
CONECT   33   27                                                            
CONECT   34   28                                                            
CONECT   35   29   37                                                       
CONECT   36   29                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37   40                                                       
CONECT   39   37   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43   46                                                       
CONECT   45   43                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46   49   50                                                  
CONECT   48   46   51                                                       
CONECT   49   47   52                                                       
CONECT   50   47                                                            
CONECT   51   48   53                                                       
CONECT   52   49   54   55                                                  
CONECT   53   51   56                                                       
CONECT   54   52   57   58                                                  
CONECT   55   52                                                            
CONECT   56   53   59                                                       
CONECT   57   54   60                                                       
CONECT   58   54                                                            
CONECT   59   56                                                            
CONECT   60   57   61   62                                                  
CONECT   61   60   63   64                                                  
CONECT   62   60                                                            
CONECT   63   61                                                            
CONECT   64   61                                                            
CONECT   65   84   96                                                       
CONECT   66   67  124                                                       
CONECT   67   68   66   70                                                  
CONECT   68   67                                                            
CONECT   69   70  126                                                       
CONECT   70   69   67                                                       
CONECT   71   86  129                                                       
CONECT   72   73                                                            
CONECT   73   72   74   75                                                  
CONECT   74   76   73                                                       
CONECT   75   73                                                            
CONECT   76   77   74                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78   81                                                       
CONECT   80   78                                                            
CONECT   81   79   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83   65                                                       
CONECT   85   83                                                            
CONECT   86   71   87   88   89                                             
CONECT   87   86   90                                                       
CONECT   88   86                                                            
CONECT   89   86                                                            
CONECT   90   87   13   91   92                                             
CONECT   91   90                                                            
CONECT   92   90                                                            
CONECT   93    8   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93                                                            
CONECT   96   97   65                                                       
CONECT   97   98   96  100                                                  
CONECT   98   97                                                            
CONECT   99  100  101                                                       
CONECT  100   99   97                                                       
CONECT  101  102   99                                                       
CONECT  102  103  101  105                                                  
CONECT  103  102                                                            
CONECT  104  105  106                                                       
CONECT  105  104  102                                                       
CONECT  106  107  104                                                       
CONECT  107  108  106  110                                                  
CONECT  108  107                                                            
CONECT  109  110  111                                                       
CONECT  110  109  107                                                       
CONECT  111  112  109                                                       
CONECT  112  113  111  115                                                  
CONECT  113  112                                                            
CONECT  114  115  116                                                       
CONECT  115  114  112                                                       
CONECT  116  117  114                                                       
CONECT  117  118  116  120                                                  
CONECT  118  117                                                            
CONECT  119  120  121                                                       
CONECT  120  119  117                                                       
CONECT  121  122  119                                                       
CONECT  122  123  121  125                                                  
CONECT  123  122                                                            
CONECT  124  125   66                                                       
CONECT  125  124  122                                                       
CONECT  126  127   69                                                       
CONECT  127  128  126  130                                                  
CONECT  128  127                                                            
CONECT  129  130   71                                                       
CONECT  130  129  127                                                       
MASTER        0    0    0    0    0    0    0    0  130    0  262    0
END

Download
3D PDB for #<Metabolite:0x00007fdb3885efd8>
Download
SMILES for #<Metabolite:0x00007fdb3885efd8>
NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\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)CCC=C(C)C)[C@@H]1NC(C)=O)C(O)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(O)=O
Download
INCHI for #<Metabolite:0x00007fdb3885efd8>
InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1
Download
Synonyms
ValueSource
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanineChEBI
Undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanineChEBI
GlcNAc-(1->4)-murnac(oyl-L-ala-gamma-D-glu-L-lys-D-ala-D-ala)-diphosphoundecaprenolKegg
beta-D-GlcNAc-(1->4)-mur2ac(oyl-L-ala-gamma-D-glu-L-lys-D-ala-D-ala)-diphospho-ditrans,octacis-undecaprenolKegg
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-g-D-glutamyl-L-lysyl-D-alanyl-D-alanineGenerator
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-γ-D-glutamyl-L-lysyl-D-alanyl-D-alanineGenerator
Undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-g-glutamyl-L-lysyl-D-alanyl-D-alanineGenerator
Undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-γ-glutamyl-L-lysyl-D-alanyl-D-alanineGenerator
GlcNAc-(1->4)-murnac(oyl-L-ala-g-D-glu-L-lys-D-ala-D-ala)-diphosphoundecaprenolGenerator
GlcNAc-(1->4)-murnac(oyl-L-ala-γ-D-glu-L-lys-D-ala-D-ala)-diphosphoundecaprenolGenerator
b-D-GlcNAc-(1->4)-mur2ac(oyl-L-ala-g-D-glu-L-lys-D-ala-D-ala)-diphospho-ditrans,octacis-undecaprenolGenerator
Β-D-glcnac-(1->4)-mur2ac(oyl-L-ala-γ-D-glu-L-lys-D-ala-D-ala)-diphospho-ditrans,octacis-undecaprenolGenerator
GlcNAc-(1->4)-mur2ac(oyl-L-ala-g-D-glu-L-lys-D-ala-D-ala)-diphosphoundecaprenolGenerator
GlcNAc-(1->4)-mur2ac(oyl-L-ala-γ-D-glu-L-lys-D-ala-D-ala)-diphosphoundecaprenolGenerator
GlcNAc-(1->4)-mur2ac(oyl-L-ala-gamma-D-glu-L-lys-D-ala-D-ala)-diphosphoundecaprenolChEBI
Molecular FormulaC94H156N8O26P2
Average Mass1876.23
Monoisotopic Mass1875.060600228
IUPAC Name(2R)-4-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-2-[(2S)-2-[(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[hydroxy({[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})phosphoryl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]butanoic acid
Traditional Namelipid II
CAS Registry NumberNot Available
SMILES
NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\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)CCC=C(C)C)[C@@H]1NC(C)=O)C(O)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(O)=O
InChI Identifier
InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1
InChI KeyULXTYUPMJXVUHQ-OVTFQNCVSA-N