MiMeDB: Showing metabocard for presqualene diphosphate (MMDBc0033155)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:36:57 UTC

Update Date

2024-04-30 20:01:50 UTC

Metabolite ID

MMDBc0033155

Metabolite Identification

Common Name

presqualene diphosphate

Description

Presqualene diphosphate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Presqualene diphosphate is a moderately acidic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652307092019122D          

 39 39  0  0  0  0            999 V2000
 9989.0063 9990.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.2920 9991.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7206 9991.1402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.5777 9990.7288    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9990.5519 9991.1402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9990.1362 9991.8548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9986.8630 9991.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9910 9990.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1660 9990.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.2662 9990.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1362 9992.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9347 9992.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.1487 9990.7288    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9810 9991.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8507 9993.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5601 9990.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.4303 9991.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.7353 9990.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6961 9990.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9810 9991.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5650 9992.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4114 9991.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2799 9993.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1265 9990.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9950 9992.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2799 9993.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8396 9991.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7102 9993.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5548 9990.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8396 9991.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4253 9992.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2700 9991.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1385 9993.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9831 9990.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8537 9992.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1385 9993.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6983 9991.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4113 9990.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6983 9991.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  2  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  3  6  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
M  END

HMDB0001278
     RDKit          3D
Presqualene diphosphate
 91 91  0  0  0  0  0  0  0  0999 V2000
   -7.3193   -4.5413    2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6482   -5.6443    1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2850   -6.9793    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083   -5.4258    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8747   -4.0973    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -3.5240   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -2.1951   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342   -1.1388    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -1.8848   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -0.5473   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445    0.1925   -2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235    1.5379   -1.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018    2.5548   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    1.8660   -2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    3.1443   -2.1272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5245    3.9138   -0.9104 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6991    5.4063   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    6.0192    0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    7.6863   -0.1003 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4125    8.2105   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    7.7987   -1.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    8.4212    1.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    9.4397    0.6185 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8280    8.5866   -0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009   10.0325    1.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   10.7438   -0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    3.1086   -1.4063 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8774    3.9019   -2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    2.0600   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197    0.6468   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -0.2611    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270   -0.9370   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389   -0.7570   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727   -1.8845    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -3.2833    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -4.1480    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -5.1817    1.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -5.4890    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -6.0542    2.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2541   -4.8970    2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5503   -3.7344    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191   -4.1602    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5310   -7.8044    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9033   -7.1143    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482   -7.0713    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384   -6.2390    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977   -3.4021    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -4.1021    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -4.2013   -1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6722   -3.4640   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414   -0.2109   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507   -1.4772    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672   -0.9344    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   -2.6438   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -0.7177   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    0.0755   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694    0.2996   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212   -0.3944   -2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    3.5847   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195    2.4353   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159    2.3040    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    1.1462   -3.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    3.7588   -3.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    3.6174    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    5.8775   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    5.6210   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587    7.7716   -2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    9.2664    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   10.5811   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    3.1243   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    4.4188   -2.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    4.5766   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    2.3348   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.1172    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    0.3315   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    0.5980   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -0.3460    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831   -1.3291   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -1.1712   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566    0.2759   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -1.8571    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770   -1.5561    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484   -3.2988   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -3.6897   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200   -3.9344    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -4.6715    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159   -6.4518    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -5.6557    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -6.3028    3.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -5.5896    3.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -6.9916    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 16 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 27 15  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  8 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 13 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  6
 16 64  1  1
 17 65  1  0
 17 66  1  0
 21 67  1  0
 25 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
M  END


  Mrv1652307092019122D          

 39 39  0  0  0  0            999 V2000
 9989.0063 9990.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.2920 9991.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7206 9991.1402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.5777 9990.7288    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9990.5519 9991.1402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9990.1362 9991.8548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9986.8630 9991.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9910 9990.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1660 9990.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.2662 9990.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1362 9992.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9347 9992.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.1487 9990.7288    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9810 9991.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8507 9993.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5601 9990.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.4303 9991.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.7353 9990.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6961 9990.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9810 9991.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5650 9992.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4114 9991.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2799 9993.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1265 9990.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9950 9992.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2799 9993.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8396 9991.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7102 9993.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5548 9990.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8396 9991.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4253 9992.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2700 9991.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1385 9993.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9831 9990.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8537 9992.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1385 9993.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6983 9991.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4113 9990.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6983 9991.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  2  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  3  6  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033155

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1

> <INCHI_KEY>
ATZKAUGGNMSCCY-VYCBRMPGSA-N

> <FORMULA>
C30H52O7P2

> <MOLECULAR_WEIGHT>
586.6772

> <EXACT_MASS>
586.318827042

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.29502667605244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
8.000155052

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2199490762788217

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.778452826766597

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
165.33240000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
presqualene diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001278
     RDKit          3D
Presqualene diphosphate
 91 91  0  0  0  0  0  0  0  0999 V2000
   -7.3193   -4.5413    2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6482   -5.6443    1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2850   -6.9793    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083   -5.4258    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8747   -4.0973    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -3.5240   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -2.1951   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342   -1.1388    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -1.8848   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -0.5473   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445    0.1925   -2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235    1.5379   -1.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018    2.5548   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    1.8660   -2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    3.1443   -2.1272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5245    3.9138   -0.9104 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6991    5.4063   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    6.0192    0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    7.6863   -0.1003 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4125    8.2105   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    7.7987   -1.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    8.4212    1.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    9.4397    0.6185 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8280    8.5866   -0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009   10.0325    1.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   10.7438   -0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    3.1086   -1.4063 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8774    3.9019   -2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    2.0600   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197    0.6468   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -0.2611    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270   -0.9370   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389   -0.7570   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727   -1.8845    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -3.2833    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -4.1480    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -5.1817    1.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -5.4890    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -6.0542    2.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2541   -4.8970    2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5503   -3.7344    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191   -4.1602    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5310   -7.8044    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9033   -7.1143    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482   -7.0713    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384   -6.2390    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977   -3.4021    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -4.1021    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -4.2013   -1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6722   -3.4640   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414   -0.2109   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507   -1.4772    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672   -0.9344    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   -2.6438   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -0.7177   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    0.0755   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694    0.2996   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212   -0.3944   -2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    3.5847   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195    2.4353   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159    2.3040    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    1.1462   -3.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    3.7588   -3.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    3.6174    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    5.8775   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    5.6210   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587    7.7716   -2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    9.2664    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   10.5811   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    3.1243   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    4.4188   -2.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    4.5766   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    2.3348   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.1172    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    0.3315   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    0.5980   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -0.3460    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831   -1.3291   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -1.1712   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566    0.2759   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -1.8571    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770   -1.5561    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484   -3.2988   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -3.6897   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200   -3.9344    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -4.6715    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159   -6.4518    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -5.6557    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -6.3028    3.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -5.5896    3.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -6.9916    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 16 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 27 15  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  8 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 13 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  6
 16 64  1  1
 17 65  1  0
 17 66  1  0
 21 67  1  0
 25 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
M  END

HEADER    PROTEIN                                 09-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-20         0                                  
HETATM    1  C   UNK     0    8646.1458649.360   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8644.8128650.128   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8647.4798650.128   0.000  0.00  0.00           C+0
HETATM    4  P   UNK     0    8643.4788649.360   0.000  0.00  0.00           P+0
HETATM    5  C   UNK     0    8649.0308650.128   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8648.2548651.462   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8642.1448650.128   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8644.2508648.027   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8642.7108648.027   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8650.3648649.360   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8648.2548653.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8649.7458651.861   0.000  0.00  0.00           C+0
HETATM   13  P   UNK     0    8640.8118649.360   0.000  0.00  0.00           P+0
HETATM   14  C   UNK     0    8651.6988650.128   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8649.5888653.769   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8641.5798648.027   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8639.4708650.132   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8640.0398648.027   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0    8653.0338649.360   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8651.6988651.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8650.9218653.004   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8654.3688650.128   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8652.2568653.769   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8655.7038649.360   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8653.5918653.004   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8652.2568655.312   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8657.0348650.128   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8654.9268653.769   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8658.3698649.360   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8657.0348651.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8656.2618653.004   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8659.7048650.128   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8657.5928653.769   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8661.0358649.360   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8658.9278653.004   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8657.5928655.312   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8662.3708650.128   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8663.7018649.360   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8662.3708651.668   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6    5                                                  
CONECT    4    2    7    8    9                                             
CONECT    5   10    3    6                                                  
CONECT    6   11   12    3    5                                             
CONECT    7    4   13                                                       
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    5   14                                                       
CONECT   11    6   15                                                       
CONECT   12    6                                                            
CONECT   13    7   16   17   18                                             
CONECT   14   10   19   20                                                  
CONECT   15   11   21                                                       
CONECT   16   13                                                            
CONECT   17   13                                                            
CONECT   18   13                                                            
CONECT   19   14   22                                                       
CONECT   20   14                                                            
CONECT   21   15   23                                                       
CONECT   22   19   24                                                       
CONECT   23   21   25   26                                                  
CONECT   24   22   27                                                       
CONECT   25   23   28                                                       
CONECT   26   23                                                            
CONECT   27   24   29   30                                                  
CONECT   28   25   31                                                       
CONECT   29   27   32                                                       
CONECT   30   27                                                            
CONECT   31   28   33                                                       
CONECT   32   29   34                                                       
CONECT   33   31   35   36                                                  
CONECT   34   32   37                                                       
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   78    0
END

COMPND    HMDB0001278
HETATM    1  C1  UNL     1      -7.319  -4.541   2.137  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.648  -5.644   1.398  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.285  -6.979   1.385  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.508  -5.426   0.768  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.875  -4.097   0.779  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.715  -3.524  -0.631  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.068  -2.195  -0.458  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.734  -1.139   0.343  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.879  -1.885  -1.002  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.264  -0.547  -0.807  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.045   0.193  -2.112  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.424   1.538  -1.845  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.102   2.555  -1.004  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.244   1.866  -2.353  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.399   3.144  -2.127  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.525   3.914  -0.910  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.699   5.406  -1.018  1.00  0.00           C  
HETATM   18  O1  UNL     1       0.807   6.019   0.245  1.00  0.00           O  
HETATM   19  P1  UNL     1       0.991   7.686  -0.100  1.00  0.00           P  
HETATM   20  O2  UNL     1      -0.413   8.210  -0.336  1.00  0.00           O  
HETATM   21  O3  UNL     1       1.927   7.799  -1.500  1.00  0.00           O  
HETATM   22  O4  UNL     1       1.739   8.421   1.201  1.00  0.00           O  
HETATM   23  P2  UNL     1       2.966   9.440   0.619  1.00  0.00           P  
HETATM   24  O5  UNL     1       3.828   8.587  -0.316  1.00  0.00           O  
HETATM   25  O6  UNL     1       3.901  10.032   1.914  1.00  0.00           O  
HETATM   26  O7  UNL     1       2.300  10.744  -0.230  1.00  0.00           O  
HETATM   27  C18 UNL     1       1.737   3.109  -1.406  1.00  0.00           C  
HETATM   28  C19 UNL     1       2.877   3.902  -2.053  1.00  0.00           C  
HETATM   29  C20 UNL     1       2.156   2.060  -0.451  1.00  0.00           C  
HETATM   30  C21 UNL     1       2.220   0.647  -0.966  1.00  0.00           C  
HETATM   31  C22 UNL     1       2.711  -0.261   0.089  1.00  0.00           C  
HETATM   32  C23 UNL     1       3.827  -0.937  -0.104  1.00  0.00           C  
HETATM   33  C24 UNL     1       4.539  -0.757  -1.366  1.00  0.00           C  
HETATM   34  C25 UNL     1       4.373  -1.884   0.915  1.00  0.00           C  
HETATM   35  C26 UNL     1       4.493  -3.283   0.377  1.00  0.00           C  
HETATM   36  C27 UNL     1       5.041  -4.148   1.455  1.00  0.00           C  
HETATM   37  C28 UNL     1       4.344  -5.182   1.864  1.00  0.00           C  
HETATM   38  C29 UNL     1       3.032  -5.489   1.267  1.00  0.00           C  
HETATM   39  C30 UNL     1       4.879  -6.054   2.935  1.00  0.00           C  
HETATM   40  H1  UNL     1      -8.254  -4.897   2.614  1.00  0.00           H  
HETATM   41  H2  UNL     1      -7.550  -3.734   1.400  1.00  0.00           H  
HETATM   42  H3  UNL     1      -6.619  -4.160   2.936  1.00  0.00           H  
HETATM   43  H4  UNL     1      -6.531  -7.804   1.465  1.00  0.00           H  
HETATM   44  H5  UNL     1      -7.903  -7.114   0.450  1.00  0.00           H  
HETATM   45  H6  UNL     1      -7.948  -7.071   2.259  1.00  0.00           H  
HETATM   46  H7  UNL     1      -5.038  -6.239   0.240  1.00  0.00           H  
HETATM   47  H8  UNL     1      -5.498  -3.402   1.368  1.00  0.00           H  
HETATM   48  H9  UNL     1      -3.866  -4.102   1.252  1.00  0.00           H  
HETATM   49  H10 UNL     1      -3.975  -4.201  -1.143  1.00  0.00           H  
HETATM   50  H11 UNL     1      -5.672  -3.464  -1.146  1.00  0.00           H  
HETATM   51  H12 UNL     1      -4.841  -0.211  -0.261  1.00  0.00           H  
HETATM   52  H13 UNL     1      -5.751  -1.477   0.609  1.00  0.00           H  
HETATM   53  H14 UNL     1      -4.167  -0.934   1.291  1.00  0.00           H  
HETATM   54  H15 UNL     1      -2.397  -2.644  -1.580  1.00  0.00           H  
HETATM   55  H16 UNL     1      -1.262  -0.718  -0.345  1.00  0.00           H  
HETATM   56  H17 UNL     1      -2.830   0.076  -0.106  1.00  0.00           H  
HETATM   57  H18 UNL     1      -2.969   0.300  -2.692  1.00  0.00           H  
HETATM   58  H19 UNL     1      -1.321  -0.394  -2.715  1.00  0.00           H  
HETATM   59  H20 UNL     1      -1.889   3.585  -1.284  1.00  0.00           H  
HETATM   60  H21 UNL     1      -3.219   2.435  -1.130  1.00  0.00           H  
HETATM   61  H22 UNL     1      -1.916   2.304   0.055  1.00  0.00           H  
HETATM   62  H23 UNL     1       0.279   1.146  -3.011  1.00  0.00           H  
HETATM   63  H24 UNL     1       0.454   3.759  -3.092  1.00  0.00           H  
HETATM   64  H25 UNL     1       0.087   3.617   0.067  1.00  0.00           H  
HETATM   65  H26 UNL     1      -0.170   5.877  -1.550  1.00  0.00           H  
HETATM   66  H27 UNL     1       1.651   5.621  -1.531  1.00  0.00           H  
HETATM   67  H28 UNL     1       1.359   7.772  -2.321  1.00  0.00           H  
HETATM   68  H29 UNL     1       4.252   9.266   2.436  1.00  0.00           H  
HETATM   69  H30 UNL     1       2.412  10.581  -1.183  1.00  0.00           H  
HETATM   70  H31 UNL     1       3.570   3.124  -2.458  1.00  0.00           H  
HETATM   71  H32 UNL     1       2.463   4.419  -2.935  1.00  0.00           H  
HETATM   72  H33 UNL     1       3.371   4.577  -1.352  1.00  0.00           H  
HETATM   73  H34 UNL     1       3.198   2.335  -0.085  1.00  0.00           H  
HETATM   74  H35 UNL     1       1.552   2.117   0.495  1.00  0.00           H  
HETATM   75  H36 UNL     1       1.130   0.331  -1.083  1.00  0.00           H  
HETATM   76  H37 UNL     1       2.666   0.598  -1.934  1.00  0.00           H  
HETATM   77  H38 UNL     1       2.140  -0.346   0.993  1.00  0.00           H  
HETATM   78  H39 UNL     1       5.483  -1.329  -1.357  1.00  0.00           H  
HETATM   79  H40 UNL     1       3.890  -1.171  -2.191  1.00  0.00           H  
HETATM   80  H41 UNL     1       4.757   0.276  -1.652  1.00  0.00           H  
HETATM   81  H42 UNL     1       3.695  -1.857   1.791  1.00  0.00           H  
HETATM   82  H43 UNL     1       5.377  -1.556   1.249  1.00  0.00           H  
HETATM   83  H44 UNL     1       5.248  -3.299  -0.457  1.00  0.00           H  
HETATM   84  H45 UNL     1       3.569  -3.690  -0.020  1.00  0.00           H  
HETATM   85  H46 UNL     1       6.020  -3.934   1.915  1.00  0.00           H  
HETATM   86  H47 UNL     1       2.311  -4.671   1.441  1.00  0.00           H  
HETATM   87  H48 UNL     1       2.616  -6.452   1.646  1.00  0.00           H  
HETATM   88  H49 UNL     1       3.130  -5.656   0.155  1.00  0.00           H  
HETATM   89  H50 UNL     1       4.097  -6.303   3.690  1.00  0.00           H  
HETATM   90  H51 UNL     1       5.766  -5.590   3.420  1.00  0.00           H  
HETATM   91  H52 UNL     1       5.257  -6.992   2.452  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    4    4
CONECT    3   43   44   45
CONECT    4    5   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8    9    9
CONECT    8   51   52   53
CONECT    9   10   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   14   14
CONECT   13   59   60   61
CONECT   14   15   62
CONECT   15   16   27   63
CONECT   16   17   27   64
CONECT   17   18   65   66
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   67
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   68
CONECT   26   69
CONECT   27   28   29
CONECT   28   70   71   72
CONECT   29   30   73   74
CONECT   30   31   75   76
CONECT   31   32   32   77
CONECT   32   33   34
CONECT   33   78   79   80
CONECT   34   35   81   82
CONECT   35   36   83   84
CONECT   36   37   37   85
CONECT   37   38   39
CONECT   38   86   87   88
CONECT   39   89   90   91
END

HMDB0001278
     RDKit          3D
Presqualene diphosphate
 91 91  0  0  0  0  0  0  0  0999 V2000
   -7.3193   -4.5413    2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6482   -5.6443    1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2850   -6.9793    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083   -5.4258    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8747   -4.0973    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -3.5240   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -2.1951   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342   -1.1388    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -1.8848   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -0.5473   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445    0.1925   -2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235    1.5379   -1.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018    2.5548   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    1.8660   -2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    3.1443   -2.1272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5245    3.9138   -0.9104 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6991    5.4063   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    6.0192    0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    7.6863   -0.1003 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4125    8.2105   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    7.7987   -1.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    8.4212    1.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    9.4397    0.6185 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8280    8.5866   -0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009   10.0325    1.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   10.7438   -0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    3.1086   -1.4063 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8774    3.9019   -2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    2.0600   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197    0.6468   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -0.2611    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270   -0.9370   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389   -0.7570   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727   -1.8845    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -3.2833    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -4.1480    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -5.1817    1.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -5.4890    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -6.0542    2.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2541   -4.8970    2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5503   -3.7344    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191   -4.1602    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5310   -7.8044    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9033   -7.1143    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482   -7.0713    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384   -6.2390    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977   -3.4021    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -4.1021    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -4.2013   -1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6722   -3.4640   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414   -0.2109   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507   -1.4772    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672   -0.9344    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   -2.6438   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -0.7177   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    0.0755   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694    0.2996   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212   -0.3944   -2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    3.5847   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195    2.4353   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159    2.3040    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    1.1462   -3.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    3.7588   -3.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    3.6174    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    5.8775   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    5.6210   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587    7.7716   -2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    9.2664    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   10.5811   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    3.1243   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    4.4188   -2.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    4.5766   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    2.3348   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.1172    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    0.3315   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    0.5980   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -0.3460    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831   -1.3291   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -1.1712   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566    0.2759   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -1.8571    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770   -1.5561    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484   -3.2988   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -3.6897   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200   -3.9344    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -4.6715    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159   -6.4518    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -5.6557    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -6.3028    3.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -5.5896    3.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -6.9916    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 16 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 27 15  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  8 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 13 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  6
 16 64  1  1
 17 65  1  0
 17 66  1  0
 21 67  1  0
 25 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
M  END

Synonyms

Value	Source
[(1S,2S,3S)-2-[(e)-4,8-Dimethylnona-3,7-dienyl]-2-methyl-3-[(2E,6E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropan-1-yl]methyl diphosphate	ChEBI
[(1S,2S,3S)-2-[(e)-4,8-Dimethylnona-3,7-dienyl]-2-methyl-3-[(2E,6E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropan-1-yl]methyl diphosphoric acid	Generator
Presqualene diphosphoric acid	Generator
[(1R,2R,3R)-2-[(e)-4,8-Dimethylnona-3,7-dienyl]-2-methyl-3-[(2E,6E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropan-1-yl]methyl diphosphate	HMDB
[(1R,2R,3R)-2-[(e)-4,8-Dimethylnona-3,7-dienyl]-2-methyl-3-[(2E,6E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropan-1-yl]methyl diphosphoric acid	HMDB
(1alpha,2beta(e),3beta(1E,5E))-Diphosphoric acid mono((2-(4,8-dimethyl-3,7-nonadienyl)-2-methyl-3-(2,6,10-trimethyl-1,5,9-undecatrienyl)cyclopropyl)methyl) ester	HMDB
Presqualene pyrophosphate	HMDB
Presqualene diphosphate	HMDB

Molecular Formula

C₃₀H₅₂O₇P₂

Average Mass

586.6772

Monoisotopic Mass

586.318827042

IUPAC Name

[({[(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

Traditional Name

presqualene diphosphate

CAS Registry Number

29849-75-0

SMILES

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

InChI Identifier

InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1

InChI Key

ATZKAUGGNMSCCY-VYCBRMPGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Organic pyrophosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

triterpenyl phosphate (CHEBI:15442 )
triterpenoid (CHEBI:15442 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	5.31	ALOGPS
logP	8	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	1.78	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	165.33 m³·mol⁻¹	ChemAxon
Polarizability	66.3 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gia-4200490000-9a3a83875f6f2ef2cddb	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0200690000-b880904a199b28acdc23	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2352900000-82d62bcceb1656998b10	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-3366920000-574a4a9be60ca4c8d765	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0500090000-557817e75ec0eed28672	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-9800020000-6bca51e71e8dd4501523	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-0fe8c0f845a21c70b30c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0100090000-5247a3c4a85015b072da	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-2200090000-09d9e50734c089804e41	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-7dab7bce5c804b18ac2b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0232590000-730292814c7f9261de9b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-3402890000-7a23c1768de1e2a2244f	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9317500000-d5d421cf835631935344	2021-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

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
MMDBp0191930	Squalene synthase	Unknown	P37268	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0002475	Farnesyl pyrophosphate	presqualene diphosphate	farnesyl-diphosphate farnesyltransferase 1	VMH	11108725 1527001 17180682 7864626 8509416
MMDBr0002606	presqualene diphosphate	squalene	farnesyl-diphosphate farnesyltransferase 1	VMH	10449533 1527001 7864626 8509416
MMDBr0009527	presqualene diphosphate	Farnesyl pyrophosphate	farnesyl-diphosphate farnesyltransferase 1	VMH; KEGG	30371894
MMDBr0010828	presqualene diphosphate	squalene	farnesyl-diphosphate farnesyltransferase 1	VMH; KEGG	30371894

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
Bacteria	Proteobacteria	3

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Laminaria	FooDB	Manually Annotated
Animal	Haliotis	FooDB	Manually Annotated
Animal	Strombidae	FooDB	Manually Annotated
Animal	Clupea harengus harengus	FooDB	Manually Annotated
Animal	Undaria pinnatifida	FooDB	Manually Annotated
Animal	Peprilus triacanthus	FooDB	Manually Annotated
Animal	Rhodophyta	FooDB	Manually Annotated
Animal	Myoxocephalus	FooDB	Manually Annotated
Animal	Eucheuma	FooDB	Manually Annotated
Animal	Saccharina japonica	FooDB	Manually Annotated
Animal	Spirulina	FooDB	Manually Annotated
Animal	Lota lota	FooDB	Manually Annotated
Animal	Porphyra umbilicalis	FooDB	Manually Annotated
Animal	Chondrus crispus	FooDB	Manually Annotated
Plant	Illicium verum	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Auricularia auricula-judae	FooDB	Manually Annotated
Plant	Attalea speciosa	FooDB	Manually Annotated
Plant	Juglans ailanthifolia	FooDB	Manually Annotated
Plant	Melissa officinalis	FooDB	Manually Annotated
Plant	Hippophae rhamnoides	FooDB	Manually Annotated
Plant	Spinacia oleracea	FooDB	Manually Annotated
Plant	Polygonum alpinum	FooDB	Manually Annotated
Plant	Brassica juncea	FooDB	Manually Annotated
Plant	Carica papaya	FooDB	Manually Annotated
Plant	Pediomelum esculentum	FooDB	Manually Annotated
Plant	Auricularia polytricha	FooDB	Manually Annotated
Plant	Camellia oleifera	FooDB	Manually Annotated
Plant	Vaccinium corymbosum	FooDB	Manually Annotated
Plant	Actinidia chinensis	FooDB	Manually Annotated
Plant	Chrysanthemum coronarium	FooDB	Manually Annotated
Plant	Eleocharis dulcis	FooDB	Manually Annotated
Plant	Thymus vulgaris	FooDB	Manually Annotated
Plant	Pimenta dioica	FooDB	Manually Annotated
Plant	Medicago sativa	FooDB	Manually Annotated
Plant	Vigna mungo	FooDB	Manually Annotated
Plant	Rubus arcticus	FooDB	Manually Annotated
Plant	Agaricus bisporus	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Prunus persica	FooDB	Manually Annotated
Plant	Cajanus cajan	FooDB	Manually Annotated
Plant	Hibiscus sabdariffa	FooDB	Manually Annotated
Plant	Origanum majorana	FooDB	Manually Annotated
Plant	Rumex articus	FooDB	Manually Annotated
Plant	Armoracia rusticana	FooDB	Manually Annotated
Plant	Benincasa hispida	FooDB	Manually Annotated
Plant	Brassica oleracea var. gongylodes	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Canarium ovatum	FooDB	Manually Annotated
Plant	Foeniculum vulgare	FooDB	Manually Annotated
Plant	Ribes aureum var. villosum	FooDB	Manually Annotated
Plant	Brassica oleracea var. gemmifera	FooDB	Manually Annotated
Plant	Phoenix dactylifera	FooDB	Manually Annotated
Plant	Vaccinium macrocarpon	FooDB	Manually Annotated
Plant	Arctium lappa	FooDB	Manually Annotated
Plant	Juglans cinerea	FooDB	Manually Annotated
Plant	Prunus cerasus	FooDB	Manually Annotated
Plant	Rosmarinus officinalis	FooDB	Manually Annotated
Plant	Artocarpus altilis	FooDB	Manually Annotated
Plant	Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant	Citrus x paradisi	FooDB	Manually Annotated
Plant	Cynara scolymus	FooDB	Manually Annotated
Plant	Ficus carica	FooDB	Manually Annotated
Plant	Vigna unguiculata	FooDB	Manually Annotated
Plant	Lentinus edodes	FooDB	Manually Annotated
Plant	Cyathea	FooDB	Manually Annotated
Plant	Metroxylon sagu	FooDB	Manually Annotated
Plant	Vitis rotundifolia	FooDB	Manually Annotated
Plant	Brosimum alicastrum	FooDB	Manually Annotated
Plant	Psidium cattleianum	FooDB	Manually Annotated
Plant	Beta vulgaris var. rubra	FooDB	Manually Annotated
Plant	Lepidium sativum	FooDB	Manually Annotated
Plant	Castanea mollissima	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Helianthus tuberosus	FooDB	Manually Annotated
Plant	Morus	FooDB	Manually Annotated
Plant	Grifola frondosa	FooDB	Manually Annotated
Plant	Phytolacca americana	FooDB	Manually Annotated
Plant	Vitis labrusca	FooDB	Manually Annotated
Plant	Artemisia vulgaris	FooDB	Manually Annotated
Plant	Tetragonia tetragonioides	FooDB	Manually Annotated
Plant	Cucumis metuliferus	FooDB	Manually Annotated
Plant	Nephelium lappaceum	FooDB	Manually Annotated
Plant	Myrica	FooDB	Manually Annotated
Plant	Corylus avellana	FooDB	Manually Annotated
Plant	Castanea crenata	FooDB	Manually Annotated
Plant	Litchi chinensis	FooDB	Manually Annotated
Plant	Juglans regia	FooDB	Manually Annotated
Plant	Quercus	FooDB	Manually Annotated
Plant	Trigonella foenum-graecum	FooDB	Manually Annotated
Plant	Vaccinium angustifolium	FooDB	Manually Annotated
Plant	Physalis	FooDB	Manually Annotated
Plant	Malpighia emarginata	FooDB	Manually Annotated
Plant	Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant	Brassica napus	FooDB	Manually Annotated
Plant	Thelesperma	FooDB	Manually Annotated
Plant	Asparagus officinalis	FooDB	Manually Annotated
Plant	Levisticum officinale	FooDB	Manually Annotated
Plant	Chamerion angustifolium	FooDB	Manually Annotated
Plant	Citrus aurantiifolia	FooDB	Manually Annotated
Plant	Pimpinella anisum	FooDB	Manually Annotated
Plant	Lactuca sativa	FooDB	Manually Annotated
Plant	Vaccinium elliottii	FooDB	Manually Annotated
Plant	Artemisia dracunculus	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Matricaria recutita	FooDB	Manually Annotated
Plant	Ziziphus zizyphus	FooDB	Manually Annotated
Plant	Malus pumila	FooDB	Manually Annotated
Plant	Dimocarpus longan	FooDB	Manually Annotated
Plant	Eragrostis tef	FooDB	Manually Annotated
Plant	Salvia hispanica	FooDB	Manually Annotated
Plant	Pistacia vera	FooDB	Manually Annotated
Plant	Vitellaria paradoxa	FooDB	Manually Annotated
Plant	Pangium edule	FooDB	Manually Annotated
Plant	Cynara cardunculus	FooDB	Manually Annotated
Plant	Allium	FooDB	Manually Annotated
Plant	Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant	Punica granatum	FooDB	Manually Annotated
Plant	Agave	FooDB	Manually Annotated
Plant	Diospyros	FooDB	Manually Annotated
Plant	Hedysarum alpinum	FooDB	Manually Annotated
Plant	Gossypium	FooDB	Manually Annotated
Plant	Vigna aconitifolia	FooDB	Manually Annotated
Plant	Amaranthus	FooDB	Manually Annotated
Plant	Beta vulgaris	FooDB	Manually Annotated
Plant	Mammea americana	FooDB	Manually Annotated
Plant	Annona squamosa	FooDB	Manually Annotated
Plant	Cucumis sativus	FooDB	Manually Annotated
Plant	Brassica alboglabra	FooDB	Manually Annotated
Plant	Vitis	FooDB	Manually Annotated
Plant	Apium graveolens var. dulce	FooDB	Manually Annotated
Plant	Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant	Basella alba	FooDB	Manually Annotated
Plant	Carya illinoinensis	FooDB	Manually Annotated
Plant	Citrus latifolia	FooDB	Manually Annotated
Plant	Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant	Byrsonima crassifolia	FooDB	Manually Annotated
Plant	Ribes rubrum	FooDB	Manually Annotated
Plant	Cinnamomum aromaticum	FooDB	Manually Annotated
Plant	Capsicum pubescens	FooDB	Manually Annotated
Plant	Crateva religiosa	FooDB	Manually Annotated
Plant	Mentha arvensis	FooDB	Manually Annotated
Plant	Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Portulaca oleracea	FooDB	Manually Annotated
Plant	Ipomoea batatas	FooDB	Manually Annotated
Plant	Vitis aestivalis	FooDB	Manually Annotated
Plant	Eugenia javanica	FooDB	Manually Annotated
Plant	Pastinaca sativa	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant	Cucurbita maxima	FooDB	Manually Annotated
Plant	Chenopodium album	FooDB	Manually Annotated
Plant	Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant	Vaccinium stamineum	FooDB	Manually Annotated
Plant	Allium ampeloprasum	FooDB	Manually Annotated
Plant	Brassica oleracea	FooDB	Manually Annotated
Plant	Sechium edule	FooDB	Manually Annotated
Plant	Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant	Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant	Diospyros virginiana	FooDB	Manually Annotated
Plant	Origanum x majoricum	FooDB	Manually Annotated
Plant	Rubus x loganobaccus	FooDB	Manually Annotated
Plant	Taraxacum officinale	FooDB	Manually Annotated
Plant	Tragopogon porrifolius	FooDB	Manually Annotated
Plant	Ananas comosus	FooDB	Manually Annotated
Plant	Rumex	FooDB	Manually Annotated
Plant	Allium ascalonicum	FooDB	Manually Annotated
Plant	Curcuma longa	FooDB	Manually Annotated
Plant	Rubus chamaemorus	FooDB	Manually Annotated
Plant	Persea americana	FooDB	Manually Annotated
Plant	Elettaria cardamomum	FooDB	Manually Annotated
Plant	Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant	Amelanchier alnifolia	FooDB	Manually Annotated
Plant	Eugenia uniflora	FooDB	Manually Annotated
Plant	Annona reticulata	FooDB	Manually Annotated
Plant	Cichorium intybus	FooDB	Manually Annotated
Plant	Sesbania bispinosa	FooDB	Manually Annotated
Plant	Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant	Chenopodium quinoa	FooDB	Manually Annotated
Plant	Cucumis melo	FooDB	Manually Annotated
Plant	Ribes x nidigrolaria	FooDB	Manually Annotated
Plant	Garcinia mangostana	FooDB	Manually Annotated
Plant	Corchorus olitorius	FooDB	Manually Annotated
Plant	Juglans nigra	FooDB	Manually Annotated
Plant	Cinnamomum verum	FooDB	Manually Annotated
Plant	Glycine max	FooDB	Manually Annotated
Plant	Dioscorea pentaphylla	FooDB	Manually Annotated
Plant	Lathyrus sativus	FooDB	Manually Annotated
Plant	Allium tuberosum	FooDB	Manually Annotated
Plant	Petasites japonicus	FooDB	Manually Annotated
Plant	Gaylussacia baccata	FooDB	Manually Annotated
Plant	Mentha x piperita	FooDB	Manually Annotated
Plant	Ocimum basilicum	FooDB	Manually Annotated
Plant	Prunus tomentosa	FooDB	Manually Annotated
Plant	Maranta arundinacea	FooDB	Manually Annotated
Plant	Citrus limon	FooDB	Manually Annotated
Plant	Matteuccia struthiopteris	FooDB	Manually Annotated
Plant	Cucurbita moschata	FooDB	Manually Annotated
Plant	Macadamia	FooDB	Manually Annotated
Plant	Tilia	FooDB	Manually Annotated
Plant	Capsicum annuum var. annuum	FooDB	Manually Annotated
Plant	Sesamum orientale	FooDB	Manually Annotated
Plant	Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant	Papaver	FooDB	Manually Annotated
Plant	Vaccinium myrtilloides	FooDB	Manually Annotated
Plant	Rosa	FooDB	Manually Annotated
Plant	Nelumbo	FooDB	Manually Annotated
Plant	Brassica oleracea var. conica	FooDB	Manually Annotated
Plant	Annona cherimola	FooDB	Manually Annotated
Plant	Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant	Citrus sinensis	FooDB	Manually Annotated
Plant	Brassica rapa	FooDB	Manually Annotated
Plant	Lippia graveolens	FooDB	Manually Annotated
Plant	Prunus	FooDB	Manually Annotated
Plant	Capparis spinosa	FooDB	Manually Annotated
Plant	Lens culinaris	FooDB	Manually Annotated
Plant	Vaccinium deliciosum	FooDB	Manually Annotated
Plant	Phaseolus lunatus	FooDB	Manually Annotated
Plant	Artocarpus heterophyllus	FooDB	Manually Annotated
Plant	Citrullus lanatus	FooDB	Manually Annotated
Plant	Prunus virginiana	FooDB	Manually Annotated
Plant	Linum usitatissimum	FooDB	Manually Annotated
Plant	Musa acuminata	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant	Macadamia tetraphylla	FooDB	Manually Annotated
Plant	Prunus domestica	FooDB	Manually Annotated
Plant	Prunus armeniaca	FooDB	Manually Annotated
Plant	Phyllostachys edulis	FooDB	Manually Annotated
Plant	Carum carvi	FooDB	Manually Annotated
Plant	Citrus reticulata	FooDB	Manually Annotated
Plant	Lagenaria siceraria	FooDB	Manually Annotated
Plant	Allium schoenoprasum	FooDB	Manually Annotated
Plant	Carissa macrocarpa	FooDB	Manually Annotated
Plant	Averrhoa carambola	FooDB	Manually Annotated
Plant	Satureja hortensis	FooDB	Manually Annotated
Plant	Brassica rapa var. rapa	FooDB	Manually Annotated
Plant	Anethum graveolens	FooDB	Manually Annotated
Plant	Sorbus aucuparia	FooDB	Manually Annotated
Plant	Coriandrum sativum	FooDB	Manually Annotated
Plant	Nelumbo nucifera	FooDB	Manually Annotated
Plant	Bertholletia excelsa	FooDB	Manually Annotated
Plant	Cymbopogon citratus	FooDB	Manually Annotated
Plant	Brassica oleracea var. costata	FooDB	Manually Annotated
Plant	Panax	FooDB	Manually Annotated
Plant	Ceratonia siliqua	FooDB	Manually Annotated
Plant	Camellia sinensis	FooDB	Manually Annotated
Plant	Carthamus tinctorius	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. lycopersicum	FooDB	Manually Annotated
Plant	Luffa aegyptiaca	FooDB	Manually Annotated
Plant	Anacardium occidentale	FooDB	Manually Annotated
Plant	Cicer arietinum	FooDB	Manually Annotated
Plant	Rubus occidentalis	FooDB	Manually Annotated
Plant	Vigna umbellata	FooDB	Manually Annotated
Plant	Allium fistulosum	FooDB	Manually Annotated
Plant	Capsicum	FooDB	Manually Annotated
Plant	Vaccinium alaskaense	FooDB	Manually Annotated
Plant	Lupinus	FooDB	Manually Annotated
Plant	Tilia cordata	FooDB	Manually Annotated
Plant	Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant	Eriobotrya japonica	FooDB	Manually Annotated
Plant	Durio zibethinus	FooDB	Manually Annotated
Plant	Brassica napus var. pabularia	FooDB	Manually Annotated
Plant	Phaseolus vulgaris	FooDB	Manually Annotated
Plant	Oenothera biennis	FooDB	Manually Annotated
Plant	Daucus carota ssp. sativus	FooDB	Manually Annotated
Plant	Diospyros kaki	FooDB	Manually Annotated
Plant	Ribes glandulosum	FooDB	Manually Annotated
Plant	Theobroma cacao	FooDB	Manually Annotated
Plant	Virola surinamensis	FooDB	Manually Annotated
Plant	Verbena officinalis	FooDB	Manually Annotated
Plant	Rumex acetosa	FooDB	Manually Annotated
Plant	Vaccinium oxycoccos	FooDB	Manually Annotated
Plant	Vaccinium myrtillus	FooDB	Manually Annotated
Plant	Brassica oleracea var. capitata	FooDB	Manually Annotated
Plant	Syzygium aromaticum	FooDB	Manually Annotated
Plant	Pyrus pyrifolia	FooDB	Manually Annotated
Plant	Vicia faba	FooDB	Manually Annotated
Plant	Vaccinium parvifolium	FooDB	Manually Annotated
Plant	Aloysia triphylla	FooDB	Manually Annotated
Plant	Capsicum chinense	FooDB	Manually Annotated
Plant	Theobroma grandiflorum	FooDB	Manually Annotated
Plant	Vaccinium reticulatum	FooDB	Manually Annotated
Plant	Solanum quitoense	FooDB	Manually Annotated
Plant	Ginkgo biloba	FooDB	Manually Annotated
Plant	Capsicum annuum	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant	Flammulina velutipes	FooDB	Manually Annotated
Plant	Satureja montana	FooDB	Manually Annotated
Plant	Citrus japonica	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Vitis vinifera	FooDB	Manually Annotated
Plant	Prunus avium	FooDB	Manually Annotated
Plant	Perideridia oregana	FooDB	Manually Annotated
Plant	Vaccinium arboreum	FooDB	Manually Annotated
Plant	Pouteria sapota	FooDB	Manually Annotated
Plant	Wasabia japonica	FooDB	Manually Annotated
Plant	Piper nigrum	FooDB	Manually Annotated
Plant	Origanum onites	FooDB	Manually Annotated
Plant	Origanum vulgare	FooDB	Manually Annotated
Plant	Viburnum edule	FooDB	Manually Annotated
Plant	Dioscorea	FooDB	Manually Annotated
Plant	Momordica charantia	FooDB	Manually Annotated
Plant	Brassica oleracea var. italica	FooDB	Manually Annotated
Plant	Vaccinium uliginosum	FooDB	Manually Annotated
Plant	Castanea	FooDB	Manually Annotated
Plant	Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant	Solanum melongena	FooDB	Manually Annotated
Plant	Cirsium	FooDB	Manually Annotated
Plant	Pleurotus ostreatus	FooDB	Manually Annotated
Plant	Opuntia	FooDB	Manually Annotated
Plant	Anthriscus cerefolium	FooDB	Manually Annotated
Plant	Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant	Colocasia esculenta	FooDB	Manually Annotated
Plant	Prunus persica var. persica	FooDB	Manually Annotated
Plant	Apium graveolens	FooDB	Manually Annotated
Plant	Myristica fragrans	FooDB	Manually Annotated
Plant	Nuphar lutea	FooDB	Manually Annotated
Plant	Lupinus albus	FooDB	Manually Annotated
Plant	Pachyrhizus erosus	FooDB	Manually Annotated
Plant	Cichorium endivia	FooDB	Manually Annotated
Plant	Elaeis	FooDB	Manually Annotated
Plant	Cinnamomum	FooDB	Manually Annotated
Plant	Ribes uva-crispa	FooDB	Manually Annotated
Plant	Feijoa sellowiana	FooDB	Manually Annotated
Plant	Dysphania ambrosioides	FooDB	Manually Annotated
Plant	Raphanus sativus var. niger	FooDB	Manually Annotated
Plant	Photinia melanocarpa	FooDB	Manually Annotated
Plant	Salvia officinalis	FooDB	Manually Annotated
Plant	Rheum rhabarbarum	FooDB	Manually Annotated
Plant	Vaccinium	FooDB	Manually Annotated
Plant	Lablab purpureus	FooDB	Manually Annotated
Plant	Crocus sativus	FooDB	Manually Annotated
Plant	Cydonia oblonga	FooDB	Manually Annotated
Plant	Citrus maxima	FooDB	Manually Annotated
Plant	Syzygium jambos	FooDB	Manually Annotated
Plant	Annona muricata	FooDB	Manually Annotated
Plant	Salix pulchra	FooDB	Manually Annotated
Plant	Castanea sativa	FooDB	Manually Annotated
Plant	Cucurbita	FooDB	Manually Annotated
Plant	Fagus	FooDB	Manually Annotated
Plant	Opuntia cochenillifera	FooDB	Manually Annotated
Plant	Vaccinium ovatum	FooDB	Manually Annotated
Plant	Cocos nucifera	FooDB	Manually Annotated
Plant	Tamarindus indica	FooDB	Manually Annotated
Plant	Phaseolus coccineus	FooDB	Manually Annotated
Plant	Thymus pulegioides	FooDB	Manually Annotated
Plant	Mespilus germanica	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Solanum tuberosum	FooDB	Manually Annotated
Plant	Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant	Mentha aquatica	FooDB	Manually Annotated
Plant	Psidium guajava	FooDB	Manually Annotated
Plant	Salvia elegans	FooDB	Manually Annotated
Plant	Mentha	FooDB	Manually Annotated
Plant	Olea europaea	FooDB	Manually Annotated
Plant	Sagittaria latifolia	FooDB	Manually Annotated
Plant	Sambucus	FooDB	Manually Annotated
Plant	Pinus	FooDB	Manually Annotated
Plant	Syzygium cumini	FooDB	Manually Annotated
Plant	Daucus carota	FooDB	Manually Annotated
Plant	Tilia tomentosa	FooDB	Manually Annotated
Plant	Typha angustifolia	FooDB	Manually Annotated
Plant	Vaccinium vitis-idaea	FooDB	Manually Annotated
Plant	Empetrum nigrum	FooDB	Manually Annotated
Plant	Valerianella locusta	FooDB	Manually Annotated
Plant	Myrica rubra	FooDB	Manually Annotated
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant	Sisymbrium	FooDB	Manually Annotated
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	Manually Annotated
Plant	Vanilla	FooDB	Manually Annotated
Plant	Raphanus sativus	FooDB	Manually Annotated
Plant	Vigna radiata	FooDB	Manually Annotated
Plant	Carya	FooDB	Manually Annotated
Plant	Prunus dulcis	FooDB	Manually Annotated
Plant	Manihot esculenta	FooDB	Manually Annotated
Plant	Physalis philadelphica var. immaculata	FooDB	Manually Annotated
Plant	Borago officinalis	FooDB	Manually Annotated
Plant	Hyssopus officinalis	FooDB	Manually Annotated
Plant	Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant	Scorzonera hispanica	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant	Angelica keiskei	FooDB	Manually Annotated
Plant	Ipomoea aquatica	FooDB	Manually Annotated
Plant	Musa x paradisiaca	FooDB	Manually Annotated
Plant	Cuminum cyminum	FooDB	Manually Annotated
Plant	Rubus spectabilis	FooDB	Manually Annotated
Plant	Rubus idaeus	FooDB	Manually Annotated
Plant	Allium sativum	FooDB	Manually Annotated
Plant	Arachis hypogaea	FooDB	Manually Annotated
Plant	Cantharellus cibarius	FooDB	Manually Annotated
Plant	Pyrus communis	FooDB	Manually Annotated
Plant	Fragaria x ananassa	FooDB	Manually Annotated
Plant	Sinapis alba	FooDB	Manually Annotated
Plant	Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant	Brassica ruvo	FooDB	Manually Annotated
Plant	Solanum lycopersicum	FooDB	Manually Annotated
Plant	Abelmoschus esculentus	FooDB	Manually Annotated
Plant	Morus nigra	FooDB	Manually Annotated
Plant	Moringa oleifera	FooDB	Manually Annotated
Plant	Mentha spicata	FooDB	Manually Annotated
Plant	Helianthus annuus	FooDB	Manually Annotated
Plant	Pinus edulis	FooDB	Manually Annotated
Plant	Passiflora edulis	FooDB	Manually Annotated
Plant	Vigna angularis	FooDB	Manually Annotated
Plant	Opuntia macrorhiza	FooDB	Manually Annotated
Plant	Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant	Zingiber officinale	FooDB	Manually Annotated
Plant	Manilkara zapota	FooDB	Manually Annotated
Plant	Pisum sativum	FooDB	Manually Annotated
Plant	Sambucus nigra	FooDB	Manually Annotated
Plant	Ribes nigrum	FooDB	Manually Annotated
Plant	Corylus	FooDB	Manually Annotated
Plant	Malus	FooDB	Manually Annotated
Plant	Juglans	FooDB	Manually Annotated
Plant	Petroselinum crispum	FooDB	Manually Annotated
Plant	Allium cepa	FooDB	Manually Annotated
Plant	Mangifera indica	FooDB	Manually Annotated
Plant	Laurus nobilis	FooDB	Manually Annotated
Plant	Chamaemelum nobile	FooDB	Manually Annotated

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0001278

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022531

KNApSAcK ID

Not Available

Chemspider ID

4444207

KEGG Compound ID

C03428

BioCyc ID

CPD-465

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6132

PubChem Compound

5280592

PDB ID

Not Available

ChEBI ID

15442

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for presqualene diphosphate (MMDBc0033155)

MOL for #<Metabolite:0x00007fdb70eb58b8>

3D MOL for #<Metabolite:0x00007fdb70eb58b8>

3D SDF for #<Metabolite:0x00007fdb70eb58b8>

3D-SDF for #<Metabolite:0x00007fdb70eb58b8>

PDB for #<Metabolite:0x00007fdb70eb58b8>

3D PDB for #<Metabolite:0x00007fdb70eb58b8>

SMILES for #<Metabolite:0x00007fdb70eb58b8>

INCHI for #<Metabolite:0x00007fdb70eb58b8>

Structure for #<Metabolite:0x00007fdb70eb58b8>

3D Structure for #<Metabolite:0x00007fdb70eb58b8>