MiMeDB: Showing metabocard for dolichyl Œ≤-D-mannosyl phosphate (MMDBc0047899)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:48:09 UTC

Update Date

2022-09-01 02:00:43 UTC

Metabolite ID

MMDBc0047899

Metabolite Identification

Common Name

dolichyl Œ≤-D-mannosyl phosphate

Description

dolichyl β-D-mannosyl phosphate ⇥ belongs to the class of organic compounds known as dolichyl monophosphates. These are polyprenyl compounds consisting of a monophosphate group substituted by a dolichyl moiety. dolichyl β-D-mannosyl phosphate ⇥ is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1572002171622042D          

116116  0  0  0  0            999 V2000
  -18.2890  -12.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0035  -10.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5746   -8.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1456   -5.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2877   -5.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5733   -2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0009   -3.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2864    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    4.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    7.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463    6.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8608   10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4331    9.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5746   -9.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1456   -7.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7167   -4.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5733   -3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4299   -2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2864   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    3.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    4.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    6.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7174    7.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8608    8.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0042    9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5746  -10.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8601   -9.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1456   -8.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4311   -7.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7167   -5.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0022   -4.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5733   -4.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8588   -3.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1443   -2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7154   -2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2864   -2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8575    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4286    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    4.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450    5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884    6.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029    7.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4318    7.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8608    7.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752    9.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2897   10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7186   10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1476   10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8621    9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1785    9.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2890  -11.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8601   -8.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4311   -6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2877   -4.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8588   -2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0009   -2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    4.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    4.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884    7.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463    7.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752    9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4331    9.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7660    9.8595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1785   10.5740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7660   11.2884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9410   11.2884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5285   10.5740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0035    9.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0035   10.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1785   12.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5285   12.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8785    9.1450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.0055    9.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5765   10.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9410    9.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7035   10.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2910    9.8595    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4311   -8.7029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0022   -6.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8588   -4.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1443   -1.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720   -2.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8575    1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851   -0.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    3.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    2.4345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    6.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884    4.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029    8.6220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752    7.3845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2897   11.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7186    9.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5910    9.8595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5910   11.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3535   10.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3535   12.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1160   11.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 18  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 23  1  0  0  0  0
 45 24  1  0  0  0  0
 46 24  1  0  0  0  0
 47 25  1  0  0  0  0
 48 25  1  0  0  0  0
 49 26  1  0  0  0  0
 50 26  1  0  0  0  0
 51 27  1  0  0  0  0
 52 27  1  0  0  0  0
 53 28  1  0  0  0  0
 54 28  1  0  0  0  0
 55 29  1  0  0  0  0
 56 29  1  0  0  0  0
 57 30  1  0  0  0  0
 58 30  1  0  0  0  0
 59 31  1  0  0  0  0
 60 31  1  0  0  0  0
 61 32  1  0  0  0  0
 62 32  1  0  0  0  0
 64 63  1  0  0  0  0
 66  1  1  0  0  0  0
 66  2  1  0  0  0  0
 66 33  2  0  0  0  0
 67  3  1  0  0  0  0
 67 34  1  0  0  0  0
 67 35  2  0  0  0  0
 68  4  1  0  0  0  0
 68 36  1  0  0  0  0
 68 37  2  0  0  0  0
 69  5  1  0  0  0  0
 69 38  1  0  0  0  0
 69 39  2  0  0  0  0
 70  6  1  0  0  0  0
 70 40  1  0  0  0  0
 70 41  2  0  0  0  0
 71  7  1  0  0  0  0
 71 42  1  0  0  0  0
 71 43  2  0  0  0  0
 72  8  1  0  0  0  0
 72 44  1  0  0  0  0
 72 45  2  0  0  0  0
 73  9  1  0  0  0  0
 73 46  1  0  0  0  0
 73 47  2  0  0  0  0
 74 10  1  0  0  0  0
 74 48  1  0  0  0  0
 74 49  2  0  0  0  0
 75 11  1  0  0  0  0
 75 50  1  0  0  0  0
 75 51  2  0  0  0  0
 76 12  1  0  0  0  0
 76 52  1  0  0  0  0
 76 53  2  0  0  0  0
 77 13  1  0  0  0  0
 77 54  1  0  0  0  0
 77 55  2  0  0  0  0
 78 14  1  0  0  0  0
 78 56  1  0  0  0  0
 78 57  2  0  0  0  0
 79 15  1  0  0  0  0
 79 58  1  0  0  0  0
 79 59  2  0  0  0  0
 80 16  1  0  0  0  0
 80 60  1  0  0  0  0
 80 61  2  0  0  0  0
 81 17  1  1  0  0  0
 81 62  1  0  0  0  0
 81 63  1  0  0  0  0
 82 65  1  1  0  0  0
 83 82  1  0  0  0  0
 84 83  1  0  0  0  0
 85 84  1  0  0  0  0
 86 85  1  0  0  0  0
 87 65  1  0  0  0  0
 83 88  1  6  0  0  0
 84 89  1  6  0  0  0
 85 90  1  1  0  0  0
 93 64  1  0  0  0  0
 94 82  1  0  0  0  0
 94 86  1  0  0  0  0
 86 95  1  1  0  0  0
 96 91  1  0  0  0  0
 96 92  2  0  0  0  0
 96 93  1  0  0  0  0
 96 95  1  0  0  0  0
 97 35  1  0  0  0  0
 98 37  1  0  0  0  0
 99 39  1  0  0  0  0
100 41  1  0  0  0  0
101 43  1  0  0  0  0
102 45  1  0  0  0  0
103 47  1  0  0  0  0
104 49  1  0  0  0  0
105 51  1  0  0  0  0
106 53  1  0  0  0  0
107 55  1  0  0  0  0
108 57  1  0  0  0  0
109 59  1  0  0  0  0
110 61  1  0  0  0  0
 81111  1  6  0  0  0
 82112  1  6  0  0  0
 83113  1  1  0  0  0
 84114  1  6  0  0  0
 85115  1  6  0  0  0
 86116  1  6  0  0  0
M  CHG  1  91  -1
M  END


  Mrv1572002171622042D          

116116  0  0  0  0            999 V2000
  -18.2890  -12.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0035  -10.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5746   -8.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1456   -5.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2877   -5.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5733   -2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0009   -3.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2864    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    4.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    7.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463    6.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8608   10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4331    9.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5746   -9.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1456   -7.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7167   -4.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5733   -3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4299   -2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2864   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    3.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    4.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    6.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7174    7.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8608    8.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0042    9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5746  -10.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8601   -9.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1456   -8.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4311   -7.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7167   -5.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0022   -4.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5733   -4.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8588   -3.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1443   -2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7154   -2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2864   -2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8575    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4286    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    4.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450    5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884    6.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029    7.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4318    7.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8608    7.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752    9.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2897   10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7186   10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1476   10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8621    9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1785    9.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2890  -11.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8601   -8.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4311   -6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2877   -4.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8588   -2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0009   -2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    4.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    4.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884    7.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463    7.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752    9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4331    9.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7660    9.8595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1785   10.5740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7660   11.2884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9410   11.2884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5285   10.5740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0035    9.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0035   10.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1785   12.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5285   12.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8785    9.1450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.0055    9.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5765   10.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9410    9.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7035   10.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2910    9.8595    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4311   -8.7029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0022   -6.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8588   -4.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1443   -1.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720   -2.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8575    1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851   -0.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    3.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    2.4345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    6.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884    4.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029    8.6220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752    7.3845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2897   11.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7186    9.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5910    9.8595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5910   11.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3535   10.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3535   12.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1160   11.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 18  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 23  1  0  0  0  0
 45 24  1  0  0  0  0
 46 24  1  0  0  0  0
 47 25  1  0  0  0  0
 48 25  1  0  0  0  0
 49 26  1  0  0  0  0
 50 26  1  0  0  0  0
 51 27  1  0  0  0  0
 52 27  1  0  0  0  0
 53 28  1  0  0  0  0
 54 28  1  0  0  0  0
 55 29  1  0  0  0  0
 56 29  1  0  0  0  0
 57 30  1  0  0  0  0
 58 30  1  0  0  0  0
 59 31  1  0  0  0  0
 60 31  1  0  0  0  0
 61 32  1  0  0  0  0
 62 32  1  0  0  0  0
 64 63  1  0  0  0  0
 66  1  1  0  0  0  0
 66  2  1  0  0  0  0
 66 33  2  0  0  0  0
 67  3  1  0  0  0  0
 67 34  1  0  0  0  0
 67 35  2  0  0  0  0
 68  4  1  0  0  0  0
 68 36  1  0  0  0  0
 68 37  2  0  0  0  0
 69  5  1  0  0  0  0
 69 38  1  0  0  0  0
 69 39  2  0  0  0  0
 70  6  1  0  0  0  0
 70 40  1  0  0  0  0
 70 41  2  0  0  0  0
 71  7  1  0  0  0  0
 71 42  1  0  0  0  0
 71 43  2  0  0  0  0
 72  8  1  0  0  0  0
 72 44  1  0  0  0  0
 72 45  2  0  0  0  0
 73  9  1  0  0  0  0
 73 46  1  0  0  0  0
 73 47  2  0  0  0  0
 74 10  1  0  0  0  0
 74 48  1  0  0  0  0
 74 49  2  0  0  0  0
 75 11  1  0  0  0  0
 75 50  1  0  0  0  0
 75 51  2  0  0  0  0
 76 12  1  0  0  0  0
 76 52  1  0  0  0  0
 76 53  2  0  0  0  0
 77 13  1  0  0  0  0
 77 54  1  0  0  0  0
 77 55  2  0  0  0  0
 78 14  1  0  0  0  0
 78 56  1  0  0  0  0
 78 57  2  0  0  0  0
 79 15  1  0  0  0  0
 79 58  1  0  0  0  0
 79 59  2  0  0  0  0
 80 16  1  0  0  0  0
 80 60  1  0  0  0  0
 80 61  2  0  0  0  0
 81 17  1  1  0  0  0
 81 62  1  0  0  0  0
 81 63  1  0  0  0  0
 82 65  1  1  0  0  0
 83 82  1  0  0  0  0
 84 83  1  0  0  0  0
 85 84  1  0  0  0  0
 86 85  1  0  0  0  0
 87 65  1  0  0  0  0
 83 88  1  6  0  0  0
 84 89  1  6  0  0  0
 85 90  1  1  0  0  0
 93 64  1  0  0  0  0
 94 82  1  0  0  0  0
 94 86  1  0  0  0  0
 86 95  1  1  0  0  0
 96 91  1  0  0  0  0
 96 92  2  0  0  0  0
 96 93  1  0  0  0  0
 96 95  1  0  0  0  0
 97 35  1  0  0  0  0
 98 37  1  0  0  0  0
 99 39  1  0  0  0  0
100 41  1  0  0  0  0
101 43  1  0  0  0  0
102 45  1  0  0  0  0
103 47  1  0  0  0  0
104 49  1  0  0  0  0
105 51  1  0  0  0  0
106 53  1  0  0  0  0
107 55  1  0  0  0  0
108 57  1  0  0  0  0
109 59  1  0  0  0  0
110 61  1  0  0  0  0
 81111  1  6  0  0  0
 82112  1  6  0  0  0
 83113  1  1  0  0  0
 84114  1  6  0  0  0
 85115  1  6  0  0  0
 86116  1  6  0  0  0
M  CHG  1  91  -1
M  END
> <DATABASE_ID>
MMDBc0047899

> <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])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC[C@]([H])(C)CCOP([O-])(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]1([H])O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C86H143O9P/c1-66(2)33-18-34-67(3)35-19-36-68(4)37-20-38-69(5)39-21-40-70(6)41-22-42-71(7)43-23-44-72(8)45-24-46-73(9)47-25-48-74(10)49-26-50-75(11)51-27-52-76(12)53-28-54-77(13)55-29-56-78(14)57-30-58-79(15)59-31-60-80(16)61-32-62-81(17)63-64-93-96(91,92)95-86-85(90)84(89)83(88)82(65-87)94-86/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,81-90H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-65H2,1-17H3,(H,91,92)/p-1/b67-35+,68-37+,69-39-,70-41-,71-43-,72-45-,73-47-,74-49-,75-51-,76-53-,77-55-,78-57-,79-59-,80-61-/t81-,82+,83+,84-,85-,86-/m0/s1

> <INCHI_KEY>
YRJQNWAWJNIMPJ-YDJGGLPSSA-M

> <FORMULA>
C86H142O9P

> <MOLECULAR_WEIGHT>
1351.047

> <EXACT_MASS>
1350.03969673

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
238

> <JCHEM_AVERAGE_POLARIZABILITY>
160.0686101442191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphate

> <ALOGPS_LOGP>
9.02

> <JCHEM_LOGP>
23.828487709333338

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.209100668724167

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6167555251888581

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981099581934995

> <JCHEM_POLAR_SURFACE_AREA>
148.73999999999998

> <JCHEM_REFRACTIVITY>
425.61810000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-FEB-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-FEB-16         0                                  
HETATM    1  C   UNK     0     -34.139 -22.405   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -35.473 -20.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -32.806 -15.475   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -30.138 -10.855   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -24.804 -10.855   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -23.470  -3.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.802  -6.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -15.468   0.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.800  -1.615   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.466   5.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.798   3.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.536   9.934   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.204   7.624   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.538  14.554   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.206  12.244   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.540  19.174   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.208  16.864   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -32.806 -18.555   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -30.138 -13.935   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -27.471  -9.315   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -23.470  -7.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -19.469  -4.695   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.468  -2.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.467  -0.075   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.466   2.234   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.465   4.544   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.536   6.854   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.537   9.164   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.538  11.474   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.539  13.784   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.540  16.094   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.541  18.404   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -32.806 -20.095   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -31.472 -17.785   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -30.138 -15.475   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -28.805 -13.165   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -27.471 -10.855   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -26.137  -8.545   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -23.470  -8.545   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -22.136  -6.235   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -20.803  -3.925   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -18.135  -3.925   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -15.468  -3.925   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.134  -1.615   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.801   0.694   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.133   0.694   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.466   0.694   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.132   3.004   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.799   5.314   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.131   5.314   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.536   5.314   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.870   7.624   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.203   9.934   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.871   9.934   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.538   9.934   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.872  12.244   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.205  14.554   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.873  14.554   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.540  14.554   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.874  16.864   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.207  19.174   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      21.875  19.174   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      24.542  19.174   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      25.876  18.404   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      33.933  17.071   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -34.139 -20.865   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -31.472 -16.245   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -28.805 -11.625   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -24.804  -9.315   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -22.136  -4.695   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -16.802  -4.695   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -14.134  -0.075   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -8.800  -0.075   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -6.132   4.544   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -0.798   4.544   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       1.870   9.164   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       7.204   9.164   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       9.872  13.784   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      15.206  13.784   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      17.874  18.404   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      23.208  18.404   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      33.163  18.404   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      33.933  19.738   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      33.163  21.072   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      31.623  21.072   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      30.853  19.738   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      35.473  17.071   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      35.473  19.738   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      33.933  22.405   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      30.853  22.405   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      27.773  17.071   0.000  0.00  0.00           O-1
HETATM   92  O   UNK     0      29.877  17.634   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      27.209  19.174   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      31.623  18.404   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      29.313  19.738   0.000  0.00  0.00           O+0
HETATM   96  P   UNK     0      28.543  18.404   0.000  0.00  0.00           P+0
HETATM   97  H   UNK     0     -28.805 -16.245   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0     -26.137 -11.625   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0     -22.136  -9.315   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0     -20.803  -2.385   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0     -14.134  -4.695   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0     -12.801   2.234   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.132  -0.075   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.799   6.854   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.870   4.544   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.203  11.474   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0       9.872   9.164   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      11.205  16.094   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      17.874  13.784   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0      19.207  20.714   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      21.875  17.634   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0      34.703  18.404   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0      34.703  21.072   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0      32.393  19.738   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      32.393  22.405   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      30.083  21.072   0.000  0.00  0.00           H+0
CONECT    1   66                                                            
CONECT    2   66                                                            
CONECT    3   67                                                            
CONECT    4   68                                                            
CONECT    5   69                                                            
CONECT    6   70                                                            
CONECT    7   71                                                            
CONECT    8   72                                                            
CONECT    9   73                                                            
CONECT   10   74                                                            
CONECT   11   75                                                            
CONECT   12   76                                                            
CONECT   13   77                                                            
CONECT   14   78                                                            
CONECT   15   79                                                            
CONECT   16   80                                                            
CONECT   17   81                                                            
CONECT   18   33   34                                                       
CONECT   19   35   36                                                       
CONECT   20   37   38                                                       
CONECT   21   39   40                                                       
CONECT   22   41   42                                                       
CONECT   23   43   44                                                       
CONECT   24   45   46                                                       
CONECT   25   47   48                                                       
CONECT   26   49   50                                                       
CONECT   27   51   52                                                       
CONECT   28   53   54                                                       
CONECT   29   55   56                                                       
CONECT   30   57   58                                                       
CONECT   31   59   60                                                       
CONECT   32   61   62                                                       
CONECT   33   18   66                                                       
CONECT   34   18   67                                                       
CONECT   35   19   67   97                                                  
CONECT   36   19   68                                                       
CONECT   37   20   68   98                                                  
CONECT   38   20   69                                                       
CONECT   39   21   69   99                                                  
CONECT   40   21   70                                                       
CONECT   41   22   70  100                                                  
CONECT   42   22   71                                                       
CONECT   43   23   71  101                                                  
CONECT   44   23   72                                                       
CONECT   45   24   72  102                                                  
CONECT   46   24   73                                                       
CONECT   47   25   73  103                                                  
CONECT   48   25   74                                                       
CONECT   49   26   74  104                                                  
CONECT   50   26   75                                                       
CONECT   51   27   75  105                                                  
CONECT   52   27   76                                                       
CONECT   53   28   76  106                                                  
CONECT   54   28   77                                                       
CONECT   55   29   77  107                                                  
CONECT   56   29   78                                                       
CONECT   57   30   78  108                                                  
CONECT   58   30   79                                                       
CONECT   59   31   79  109                                                  
CONECT   60   31   80                                                       
CONECT   61   32   80  110                                                  
CONECT   62   32   81                                                       
CONECT   63   64   81                                                       
CONECT   64   63   93                                                       
CONECT   65   82   87                                                       
CONECT   66    1    2   33                                                  
CONECT   67    3   34   35                                                  
CONECT   68    4   36   37                                                  
CONECT   69    5   38   39                                                  
CONECT   70    6   40   41                                                  
CONECT   71    7   42   43                                                  
CONECT   72    8   44   45                                                  
CONECT   73    9   46   47                                                  
CONECT   74   10   48   49                                                  
CONECT   75   11   50   51                                                  
CONECT   76   12   52   53                                                  
CONECT   77   13   54   55                                                  
CONECT   78   14   56   57                                                  
CONECT   79   15   58   59                                                  
CONECT   80   16   60   61                                                  
CONECT   81   17   62   63  111                                             
CONECT   82   65   83   94  112                                             
CONECT   83   82   84   88  113                                             
CONECT   84   83   85   89  114                                             
CONECT   85   84   86   90  115                                             
CONECT   86   85   94   95  116                                             
CONECT   87   65                                                            
CONECT   88   83                                                            
CONECT   89   84                                                            
CONECT   90   85                                                            
CONECT   91   96                                                            
CONECT   92   96                                                            
CONECT   93   64   96                                                       
CONECT   94   82   86                                                       
CONECT   95   86   96                                                       
CONECT   96   91   92   93   95                                             
CONECT   97   35                                                            
CONECT   98   37                                                            
CONECT   99   39                                                            
CONECT  100   41                                                            
CONECT  101   43                                                            
CONECT  102   45                                                            
CONECT  103   47                                                            
CONECT  104   49                                                            
CONECT  105   51                                                            
CONECT  106   53                                                            
CONECT  107   55                                                            
CONECT  108   57                                                            
CONECT  109   59                                                            
CONECT  110   61                                                            
CONECT  111   81                                                            
CONECT  112   82                                                            
CONECT  113   83                                                            
CONECT  114   84                                                            
CONECT  115   85                                                            
CONECT  116   86                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  232    0
END

Synonyms

Value	Source
Dolichyl β-D-mannosyl phosphoric acid ⇥	Generator

Molecular Formula

C₈₆H₁₄₂O₉P

Average Mass

1351.047

Monoisotopic Mass

1350.03969673

IUPAC Name

(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphate

Traditional Name

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])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC[C@]([H])(C)CCOP([O-])(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]1([H])O)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C86H143O9P/c1-66(2)33-18-34-67(3)35-19-36-68(4)37-20-38-69(5)39-21-40-70(6)41-22-42-71(7)43-23-44-72(8)45-24-46-73(9)47-25-48-74(10)49-26-50-75(11)51-27-52-76(12)53-28-54-77(13)55-29-56-78(14)57-30-58-79(15)59-31-60-80(16)61-32-62-81(17)63-64-93-96(91,92)95-86-85(90)84(89)83(88)82(65-87)94-86/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,81-90H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-65H2,1-17H3,(H,91,92)/p-1/b67-35+,68-37+,69-39-,70-41-,71-43-,72-45-,73-47-,74-49-,75-51-,76-53-,77-55-,78-57-,79-59-,80-61-/t81-,82+,83+,84-,85-,86-/m0/s1

InChI Key

YRJQNWAWJNIMPJ-YDJGGLPSSA-M

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Dolichyl monophosphates

Alternative Parents

Substituents

Polyterpenoid
Polyprenyl monophosphate
Dolichyl monophosphate
Hexose monosaccharide
Monosaccharide phosphate
Dialkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00066 g/L	ALOGPS
logP	9.02	ALOGPS
logP	23.83	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	1.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	148.74 Å²	ChemAxon
Rotatable Bond Count	52	ChemAxon
Refractivity	425.62 m³·mol⁻¹	ChemAxon
Polarizability	160.07 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1329000000-727d6c5a0a59c44c6708	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-1449000000-891f0832cb01456aae9d	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052e-9501000000-0bf7a76e2e96f20308a4	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-2319000000-70780ddbb8d3d56091bf	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06r2-7695000000-246d82aec8fb464b6ab8	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5c-9200000000-cc82e2b2b37ba5d59203	2016-09-14	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25245534

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for dolichyl Œ≤-D-mannosyl phosphate (MMDBc0047899)

MOL for #<Metabolite:0x00007fecdcfd0e28>

3D MOL for #<Metabolite:0x00007fecdcfd0e28>

3D SDF for #<Metabolite:0x00007fecdcfd0e28>

3D-SDF for #<Metabolite:0x00007fecdcfd0e28>

PDB for #<Metabolite:0x00007fecdcfd0e28>

3D PDB for #<Metabolite:0x00007fecdcfd0e28>

SMILES for #<Metabolite:0x00007fecdcfd0e28>

INCHI for #<Metabolite:0x00007fecdcfd0e28>

Structure for #<Metabolite:0x00007fecdcfd0e28>

3D Structure for #<Metabolite:0x00007fecdcfd0e28>