MiMeDB: Showing metabocard for Prephytoene diphosphate (MMDBc0049886)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:45:33 UTC

Update Date

2024-04-30 20:39:55 UTC

Metabolite ID

MMDBc0049886

Metabolite Identification

Common Name

Prephytoene diphosphate

Description

Phytoene is a precursor to carotenoids. Prephytoene comes from geranyl geranyl diphosphate (GGPP). Carotenoids are essential for life. Prephytoene diphosphate is involved in the following two reactions: 1) Prephytoene diphosphate + H+ + NADPH <=> Pyrophosphate + cis-Phytoene + NADP+ and 2) Geranylgeranyl diphosphate <=> Pyrophosphate + Prephytoene diphosphate + H+.

Structure

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


  Mrv1652309042000282D          

 49 49  0  0  0  0            999 V2000
 9983.6817 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.3950 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.9663 9980.2115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9985.1104 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.5497 9980.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.1354 9980.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9982.5518 9980.9242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9985.8257 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.4209 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5518 9981.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5411 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.8257 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.7063 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.2565 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.9916 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.7063 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9719 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.2770 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6852 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.5625 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.4006 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6852 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.8479 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1139 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.1331 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.8479 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8293 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9976.4186 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5447 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.7040 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2580 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5447 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.9895 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.2728 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.9895 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9973.5581 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.8435 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.1290 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.4144 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.1290 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.2652 9982.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.2658 9982.9894    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9984.0908 9982.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.6785 9983.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5508 9983.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5515 9984.2267    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8365 9984.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.3764 9984.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.9642 9984.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  1  0  0  0
  4  8  2  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  3  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  3  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 10 41  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 42 45  1  0  0  0  0
M  END

HMDB0003023
     RDKit          3D
Prephytoene diphosphate
117117  0  0  0  0  0  0  0  0999 V2000
   13.7035    2.9371   -2.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5317    2.2300   -2.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7463    1.4228   -4.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3240    2.3413   -2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0792    3.1481   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6403    2.4395    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3848    1.6654   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2968    0.4868   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787    2.0432    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679    1.3303    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.8431    2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385    0.0991    2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904   -0.4136    3.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -0.0497    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511   -0.7219    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263   -1.3043    2.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -2.0172    1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366   -3.1630    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -1.6153    1.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -2.2375    1.5897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2679   -2.2898    0.1211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8838   -3.4902   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -4.6539   -0.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -5.9675   -1.1210 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8664   -5.8715   -2.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017   -6.2039   -0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -7.3621   -0.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -7.2730   -1.6266 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2614   -7.7706   -3.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -5.6822   -1.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -8.1798   -0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939   -1.4047    0.9968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4500   -1.8999    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    0.0589    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174    0.8591    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948    0.9528    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257    2.1616    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138    3.3544    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931    2.1825    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2352    2.8877    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5157    2.2544    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6601    1.5956   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6222    1.5079    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9055    0.9660   -1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1388    1.4579   -2.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3799    1.2070   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1542    2.2031   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3968    1.9234   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7826    3.5985   -1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5755    4.0314   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6238    2.6501   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132    2.5925   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8210    1.4948   -4.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5653    1.8525   -4.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0185    0.3814   -3.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5230    1.8077   -2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0840    3.6231   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519    4.0540   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4405    1.6749    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5867    3.1214    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    0.6648   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    0.1902   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8009   -0.3841   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    2.8947    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1094    0.5871   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    2.0513    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361    1.7354    2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5452    0.2160    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -0.1548    3.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -1.4873    3.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992    0.0650    4.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491    0.4082    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    0.0244    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -1.4586    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -2.0039    2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -0.5019    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -2.9478   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945   -3.5465    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -3.9837    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -0.7917    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -3.1172    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.7268   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986   -3.2881   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -3.6689   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -5.3568   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -5.0971   -2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -7.9928    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129   -1.9449    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163   -1.4104    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -2.9976    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    0.2011    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    0.5340    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    0.3991   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    1.8803   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351    0.1287    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    3.3042    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    4.2511    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855    3.4772   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    2.7301    2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048    1.1702    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0930    2.9006    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9484    3.9676    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7652    2.3542   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1594    1.1990    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2183    2.4051    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3437    0.6776    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0464    1.1900   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9225   -0.1365   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0025    2.5521   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2075    0.8854   -3.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6235    0.1604   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2917    1.8714   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2621    0.9768    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5872    2.7367    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8248    3.8211   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6794    3.7779   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5607    4.3035   -0.9763 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
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 21 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 47 49  1  0
 32 20  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  8 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 13 69  1  0
 13 70  1  0
 13 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 18 77  1  0
 18 78  1  0
 18 79  1  0
 19 80  1  0
 20 81  1  1
 21 82  1  6
 22 83  1  0
 22 84  1  0
 26 85  1  0
 30 86  1  0
 31 87  1  0
 33 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  0
 35 94  1  0
 36 95  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  0
 39100  1  0
 40101  1  0
 40102  1  0
 41103  1  0
 43104  1  0
 43105  1  0
 43106  1  0
 44107  1  0
 44108  1  0
 45109  1  0
 45110  1  0
 46111  1  0
 48112  1  0
 48113  1  0
 48114  1  0
 49115  1  0
 49116  1  0
 49117  1  0
M  END


  Mrv1652309042000282D          

 49 49  0  0  0  0            999 V2000
 9983.6817 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.3950 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.9663 9980.2115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9985.1104 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.5497 9980.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.1354 9980.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9982.5518 9980.9242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9985.8257 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.4209 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5518 9981.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5411 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.8257 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.7063 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.2565 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.9916 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.7063 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9719 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.2770 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6852 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.5625 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.4006 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6852 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.8479 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1139 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.1331 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.8479 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8293 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9976.4186 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5447 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.7040 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2580 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5447 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.9895 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.2728 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.9895 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9973.5581 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.8435 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.1290 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.4144 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.1290 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.2652 9982.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.2658 9982.9894    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9984.0908 9982.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.6785 9983.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5508 9983.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5515 9984.2267    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8365 9984.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.3764 9984.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.9642 9984.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  1  0  0  0
  4  8  2  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  3  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  3  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 10 41  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049886

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCC\C(C)=C\CC\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)CC\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1

> <INCHI_KEY>
RVCNKTPCHZNAAO-UZDKSQMHSA-N

> <FORMULA>
C40H68O7P2

> <MOLECULAR_WEIGHT>
722.9112

> <EXACT_MASS>
722.444027554

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
84.56603796258487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(1R,2R,3R)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
11.319583602

> <ALOGPS_LOGS>
-6.16

> <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>
113.29

> <JCHEM_REFRACTIVITY>
212.9376000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prephytoene diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003023
     RDKit          3D
Prephytoene diphosphate
117117  0  0  0  0  0  0  0  0999 V2000
   13.7035    2.9371   -2.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5317    2.2300   -2.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7463    1.4228   -4.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3240    2.3413   -2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0792    3.1481   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6403    2.4395    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3848    1.6654   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2968    0.4868   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787    2.0432    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679    1.3303    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.8431    2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385    0.0991    2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904   -0.4136    3.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -0.0497    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511   -0.7219    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263   -1.3043    2.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -2.0172    1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366   -3.1630    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -1.6153    1.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -2.2375    1.5897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2679   -2.2898    0.1211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8838   -3.4902   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -4.6539   -0.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -5.9675   -1.1210 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8664   -5.8715   -2.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017   -6.2039   -0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -7.3621   -0.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -7.2730   -1.6266 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2614   -7.7706   -3.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -5.6822   -1.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -8.1798   -0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939   -1.4047    0.9968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4500   -1.8999    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    0.0589    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174    0.8591    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948    0.9528    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257    2.1616    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138    3.3544    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931    2.1825    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2352    2.8877    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5157    2.2544    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6601    1.5956   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6222    1.5079    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9055    0.9660   -1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1388    1.4579   -2.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3799    1.2070   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1542    2.2031   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3968    1.9234   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7826    3.5985   -1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5755    4.0314   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6238    2.6501   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132    2.5925   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8210    1.4948   -4.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5653    1.8525   -4.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0185    0.3814   -3.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5230    1.8077   -2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0840    3.6231   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519    4.0540   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4405    1.6749    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5867    3.1214    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    0.6648   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    0.1902   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8009   -0.3841   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    2.8947    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1094    0.5871   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    2.0513    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361    1.7354    2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5452    0.2160    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -0.1548    3.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -1.4873    3.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992    0.0650    4.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491    0.4082    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    0.0244    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -1.4586    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -2.0039    2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -0.5019    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -2.9478   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945   -3.5465    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -3.9837    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -0.7917    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -3.1172    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.7268   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986   -3.2881   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -3.6689   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -5.3568   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -5.0971   -2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -7.9928    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129   -1.9449    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163   -1.4104    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -2.9976    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    0.2011    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    0.5340    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    0.3991   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    1.8803   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351    0.1287    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    3.3042    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    4.2511    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855    3.4772   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    2.7301    2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048    1.1702    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0930    2.9006    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9484    3.9676    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7652    2.3542   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1594    1.1990    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2183    2.4051    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3437    0.6776    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0464    1.1900   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9225   -0.1365   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0025    2.5521   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2075    0.8854   -3.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6235    0.1604   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2917    1.8714   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2621    0.9768    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5872    2.7367    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8248    3.8211   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6794    3.7779   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5607    4.3035   -0.9763 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
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 21 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 47 49  1  0
 32 20  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  8 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
 10 65  1  0
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 39100  1  0
 40101  1  0
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 41103  1  0
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 49115  1  0
 49116  1  0
 49117  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8636.2068628.960   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8637.5378629.728   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8634.8708629.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8638.8738628.960   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8635.9598630.818   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8633.3198629.728   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8634.0978631.059   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8640.2088629.728   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8631.9868628.960   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8634.0978632.599   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8641.5438628.960   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8640.2088631.269   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8630.6528629.728   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8642.8798629.728   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8629.3188628.960   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8630.6528631.269   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8644.2148628.960   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8627.9848629.728   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8645.5468629.728   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8626.6508628.960   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8646.8818628.960   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8645.5468631.269   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8625.3168629.728   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8648.2138629.728   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8623.9828628.960   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8625.3168631.269   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8649.5488628.960   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8622.6488629.728   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8650.8838629.728   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8621.3148628.960   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8652.2158628.960   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8650.8838631.269   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8619.9808629.728   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8618.6438628.960   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8619.9808631.269   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8617.3088629.728   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8615.9758628.960   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8614.6418629.728   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8613.3078628.960   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8614.6418631.269   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0    8635.4288633.371   0.000  0.00  0.00           O+0
HETATM   42  P   UNK     0    8635.4298634.914   0.000  0.00  0.00           P+0
HETATM   43  O   UNK     0    8636.9698634.914   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0    8636.2008636.247   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0    8634.0958635.681   0.000  0.00  0.00           O+0
HETATM   46  P   UNK     0    8634.0968637.223   0.000  0.00  0.00           P+0
HETATM   47  O   UNK     0    8632.7618637.990   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0    8635.6368637.224   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0    8634.8678638.557   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5    6    7                                             
CONECT    4    2    8                                                       
CONECT    5    3                                                            
CONECT    6    9    3    7                                                  
CONECT    7   10    6    3                                                  
CONECT    8    4   11   12                                                  
CONECT    9    6   13                                                       
CONECT   10    7   41                                                       
CONECT   11    8   14                                                       
CONECT   12    8                                                            
CONECT   13    9   15   16                                                  
CONECT   14   11   17                                                       
CONECT   15   13   18                                                       
CONECT   16   13                                                            
CONECT   17   14   19                                                       
CONECT   18   15   20                                                       
CONECT   19   17   21   22                                                  
CONECT   20   18   23                                                       
CONECT   21   19   24                                                       
CONECT   22   19                                                            
CONECT   23   20   25   26                                                  
CONECT   24   21   27                                                       
CONECT   25   23   28                                                       
CONECT   26   23                                                            
CONECT   27   24   29                                                       
CONECT   28   25   30                                                       
CONECT   29   27   31   32                                                  
CONECT   30   28   33                                                       
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33   36                                                       
CONECT   35   33                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   42   10                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   46   42                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

COMPND    HMDB0003023
HETATM    1  C1  UNL     1      13.703   2.937  -2.360  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.532   2.230  -2.951  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.746   1.423  -4.190  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.324   2.341  -2.390  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.079   3.148  -1.187  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.640   2.439   0.031  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.385   1.665  -0.047  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.297   0.487  -0.917  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.379   2.043   0.712  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.068   1.330   0.709  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.755   0.843   2.072  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.439   0.099   2.123  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.090  -0.414   3.472  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.724  -0.050   1.042  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.451  -0.722   0.875  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.726  -1.304   2.012  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.458  -2.017   1.531  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.637  -3.163   0.584  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.302  -1.615   1.994  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.979  -2.237   1.590  1.00  0.00           C  
HETATM   21  C21 UNL     1      -1.268  -2.290   0.121  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.884  -3.490  -0.508  1.00  0.00           C  
HETATM   23  O1  UNL     1      -1.176  -4.654  -0.390  1.00  0.00           O  
HETATM   24  P1  UNL     1      -1.899  -5.968  -1.121  1.00  0.00           P  
HETATM   25  O2  UNL     1      -1.866  -5.871  -2.636  1.00  0.00           O  
HETATM   26  O3  UNL     1      -3.502  -6.204  -0.622  1.00  0.00           O  
HETATM   27  O4  UNL     1      -0.995  -7.362  -0.711  1.00  0.00           O  
HETATM   28  P2  UNL     1       0.447  -7.273  -1.627  1.00  0.00           P  
HETATM   29  O5  UNL     1       0.261  -7.771  -3.022  1.00  0.00           O  
HETATM   30  O6  UNL     1       1.030  -5.682  -1.683  1.00  0.00           O  
HETATM   31  O7  UNL     1       1.611  -8.180  -0.785  1.00  0.00           O  
HETATM   32  C23 UNL     1      -2.094  -1.405   0.997  1.00  0.00           C  
HETATM   33  C24 UNL     1      -3.450  -1.900   1.464  1.00  0.00           C  
HETATM   34  C25 UNL     1      -1.919   0.059   0.846  1.00  0.00           C  
HETATM   35  C26 UNL     1      -3.017   0.859   0.242  1.00  0.00           C  
HETATM   36  C27 UNL     1      -4.295   0.953   0.922  1.00  0.00           C  
HETATM   37  C28 UNL     1      -4.826   2.162   1.296  1.00  0.00           C  
HETATM   38  C29 UNL     1      -4.014   3.354   0.957  1.00  0.00           C  
HETATM   39  C30 UNL     1      -6.093   2.183   2.003  1.00  0.00           C  
HETATM   40  C31 UNL     1      -7.235   2.888   1.328  1.00  0.00           C  
HETATM   41  C32 UNL     1      -7.516   2.254   0.029  1.00  0.00           C  
HETATM   42  C33 UNL     1      -8.660   1.596  -0.140  1.00  0.00           C  
HETATM   43  C34 UNL     1      -9.622   1.508   0.965  1.00  0.00           C  
HETATM   44  C35 UNL     1      -8.905   0.966  -1.465  1.00  0.00           C  
HETATM   45  C36 UNL     1     -10.139   1.458  -2.152  1.00  0.00           C  
HETATM   46  C37 UNL     1     -11.380   1.207  -1.410  1.00  0.00           C  
HETATM   47  C38 UNL     1     -12.154   2.203  -1.032  1.00  0.00           C  
HETATM   48  C39 UNL     1     -13.397   1.923  -0.286  1.00  0.00           C  
HETATM   49  C40 UNL     1     -11.783   3.598  -1.358  1.00  0.00           C  
HETATM   50  H1  UNL     1      13.575   4.031  -2.314  1.00  0.00           H  
HETATM   51  H2  UNL     1      14.624   2.650  -2.899  1.00  0.00           H  
HETATM   52  H3  UNL     1      13.813   2.593  -1.300  1.00  0.00           H  
HETATM   53  H4  UNL     1      11.821   1.495  -4.822  1.00  0.00           H  
HETATM   54  H5  UNL     1      13.565   1.852  -4.809  1.00  0.00           H  
HETATM   55  H6  UNL     1      13.018   0.381  -3.948  1.00  0.00           H  
HETATM   56  H7  UNL     1      10.523   1.808  -2.892  1.00  0.00           H  
HETATM   57  H8  UNL     1      12.084   3.623  -0.929  1.00  0.00           H  
HETATM   58  H9  UNL     1      10.452   4.054  -1.417  1.00  0.00           H  
HETATM   59  H10 UNL     1      11.440   1.675   0.292  1.00  0.00           H  
HETATM   60  H11 UNL     1      10.587   3.121   0.915  1.00  0.00           H  
HETATM   61  H12 UNL     1       8.730   0.665  -1.844  1.00  0.00           H  
HETATM   62  H13 UNL     1      10.339   0.190  -1.231  1.00  0.00           H  
HETATM   63  H14 UNL     1       8.801  -0.384  -0.421  1.00  0.00           H  
HETATM   64  H15 UNL     1       8.492   2.895   1.361  1.00  0.00           H  
HETATM   65  H16 UNL     1       7.109   0.587  -0.092  1.00  0.00           H  
HETATM   66  H17 UNL     1       6.243   2.051   0.421  1.00  0.00           H  
HETATM   67  H18 UNL     1       6.636   1.735   2.732  1.00  0.00           H  
HETATM   68  H19 UNL     1       7.545   0.216   2.528  1.00  0.00           H  
HETATM   69  H20 UNL     1       4.111  -0.155   3.852  1.00  0.00           H  
HETATM   70  H21 UNL     1       5.288  -1.487   3.618  1.00  0.00           H  
HETATM   71  H22 UNL     1       5.799   0.065   4.242  1.00  0.00           H  
HETATM   72  H23 UNL     1       5.149   0.408   0.083  1.00  0.00           H  
HETATM   73  H24 UNL     1       2.715   0.024   0.395  1.00  0.00           H  
HETATM   74  H25 UNL     1       3.563  -1.459   0.017  1.00  0.00           H  
HETATM   75  H26 UNL     1       3.301  -2.004   2.635  1.00  0.00           H  
HETATM   76  H27 UNL     1       2.312  -0.502   2.688  1.00  0.00           H  
HETATM   77  H28 UNL     1       1.358  -2.948  -0.447  1.00  0.00           H  
HETATM   78  H29 UNL     1       2.695  -3.547   0.639  1.00  0.00           H  
HETATM   79  H30 UNL     1       1.026  -3.984   0.971  1.00  0.00           H  
HETATM   80  H31 UNL     1       0.210  -0.792   2.711  1.00  0.00           H  
HETATM   81  H32 UNL     1      -1.234  -3.117   2.226  1.00  0.00           H  
HETATM   82  H33 UNL     1      -0.604  -1.727  -0.601  1.00  0.00           H  
HETATM   83  H34 UNL     1      -2.099  -3.288  -1.598  1.00  0.00           H  
HETATM   84  H35 UNL     1      -2.895  -3.669  -0.076  1.00  0.00           H  
HETATM   85  H36 UNL     1      -3.974  -5.357  -0.444  1.00  0.00           H  
HETATM   86  H37 UNL     1       0.453  -5.097  -2.246  1.00  0.00           H  
HETATM   87  H38 UNL     1       1.541  -7.993   0.190  1.00  0.00           H  
HETATM   88  H39 UNL     1      -4.213  -1.945   0.697  1.00  0.00           H  
HETATM   89  H40 UNL     1      -3.816  -1.410   2.377  1.00  0.00           H  
HETATM   90  H41 UNL     1      -3.340  -2.998   1.790  1.00  0.00           H  
HETATM   91  H42 UNL     1      -0.968   0.201   0.238  1.00  0.00           H  
HETATM   92  H43 UNL     1      -1.602   0.534   1.839  1.00  0.00           H  
HETATM   93  H44 UNL     1      -3.244   0.399  -0.780  1.00  0.00           H  
HETATM   94  H45 UNL     1      -2.642   1.880  -0.036  1.00  0.00           H  
HETATM   95  H46 UNL     1      -4.935   0.129   1.167  1.00  0.00           H  
HETATM   96  H47 UNL     1      -2.992   3.304   1.388  1.00  0.00           H  
HETATM   97  H48 UNL     1      -4.540   4.251   1.333  1.00  0.00           H  
HETATM   98  H49 UNL     1      -3.985   3.477  -0.162  1.00  0.00           H  
HETATM   99  H50 UNL     1      -5.911   2.730   2.980  1.00  0.00           H  
HETATM  100  H51 UNL     1      -6.405   1.170   2.329  1.00  0.00           H  
HETATM  101  H52 UNL     1      -8.093   2.901   2.024  1.00  0.00           H  
HETATM  102  H53 UNL     1      -6.948   3.968   1.219  1.00  0.00           H  
HETATM  103  H54 UNL     1      -6.765   2.354  -0.749  1.00  0.00           H  
HETATM  104  H55 UNL     1      -9.159   1.199   1.930  1.00  0.00           H  
HETATM  105  H56 UNL     1     -10.218   2.405   1.142  1.00  0.00           H  
HETATM  106  H57 UNL     1     -10.344   0.678   0.739  1.00  0.00           H  
HETATM  107  H58 UNL     1      -8.046   1.190  -2.167  1.00  0.00           H  
HETATM  108  H59 UNL     1      -8.922  -0.137  -1.289  1.00  0.00           H  
HETATM  109  H60 UNL     1     -10.003   2.552  -2.363  1.00  0.00           H  
HETATM  110  H61 UNL     1     -10.207   0.885  -3.116  1.00  0.00           H  
HETATM  111  H62 UNL     1     -11.624   0.160  -1.195  1.00  0.00           H  
HETATM  112  H63 UNL     1     -14.292   1.871  -0.940  1.00  0.00           H  
HETATM  113  H64 UNL     1     -13.262   0.977   0.307  1.00  0.00           H  
HETATM  114  H65 UNL     1     -13.587   2.737   0.470  1.00  0.00           H  
HETATM  115  H66 UNL     1     -10.825   3.821  -0.856  1.00  0.00           H  
HETATM  116  H67 UNL     1     -11.679   3.778  -2.451  1.00  0.00           H  
HETATM  117  H68 UNL     1     -12.561   4.304  -0.976  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3    4    4
CONECT    3   53   54   55
CONECT    4    5   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8    9    9
CONECT    8   61   62   63
CONECT    9   10   64
CONECT   10   11   65   66
CONECT   11   12   67   68
CONECT   12   13   14   14
CONECT   13   69   70   71
CONECT   14   15   72
CONECT   15   16   73   74
CONECT   16   17   75   76
CONECT   17   18   19   19
CONECT   18   77   78   79
CONECT   19   20   80
CONECT   20   21   32   81
CONECT   21   22   32   82
CONECT   22   23   83   84
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   85
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   86
CONECT   31   87
CONECT   32   33   34
CONECT   33   88   89   90
CONECT   34   35   91   92
CONECT   35   36   93   94
CONECT   36   37   37   95
CONECT   37   38   39
CONECT   38   96   97   98
CONECT   39   40   99  100
CONECT   40   41  101  102
CONECT   41   42   42  103
CONECT   42   43   44
CONECT   43  104  105  106
CONECT   44   45  107  108
CONECT   45   46  109  110
CONECT   46   47   47  111
CONECT   47   48   49
CONECT   48  112  113  114
CONECT   49  115  116  117
END

HMDB0003023
     RDKit          3D
Prephytoene diphosphate
117117  0  0  0  0  0  0  0  0999 V2000
   13.7035    2.9371   -2.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5317    2.2300   -2.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7463    1.4228   -4.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3240    2.3413   -2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0792    3.1481   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6403    2.4395    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3848    1.6654   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2968    0.4868   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787    2.0432    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679    1.3303    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.8431    2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385    0.0991    2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904   -0.4136    3.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -0.0497    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511   -0.7219    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263   -1.3043    2.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -2.0172    1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366   -3.1630    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -1.6153    1.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -2.2375    1.5897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2679   -2.2898    0.1211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8838   -3.4902   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -4.6539   -0.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -5.9675   -1.1210 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8664   -5.8715   -2.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017   -6.2039   -0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -7.3621   -0.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -7.2730   -1.6266 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2614   -7.7706   -3.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -5.6822   -1.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -8.1798   -0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939   -1.4047    0.9968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4500   -1.8999    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    0.0589    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174    0.8591    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948    0.9528    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257    2.1616    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138    3.3544    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931    2.1825    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2352    2.8877    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5157    2.2544    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6601    1.5956   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6222    1.5079    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9055    0.9660   -1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1388    1.4579   -2.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3799    1.2070   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1542    2.2031   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3968    1.9234   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7826    3.5985   -1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5755    4.0314   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6238    2.6501   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132    2.5925   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8210    1.4948   -4.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5653    1.8525   -4.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0185    0.3814   -3.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5230    1.8077   -2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0840    3.6231   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519    4.0540   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4405    1.6749    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5867    3.1214    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    0.6648   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    0.1902   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8009   -0.3841   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    2.8947    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1094    0.5871   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    2.0513    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361    1.7354    2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5452    0.2160    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -0.1548    3.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -1.4873    3.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992    0.0650    4.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491    0.4082    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    0.0244    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -1.4586    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -2.0039    2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -0.5019    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -2.9478   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945   -3.5465    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -3.9837    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -0.7917    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -3.1172    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.7268   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986   -3.2881   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -3.6689   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -5.3568   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -5.0971   -2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -7.9928    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129   -1.9449    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163   -1.4104    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -2.9976    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    0.2011    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    0.5340    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    0.3991   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    1.8803   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351    0.1287    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    3.3042    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    4.2511    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855    3.4772   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    2.7301    2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048    1.1702    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0930    2.9006    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9484    3.9676    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7652    2.3542   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1594    1.1990    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2183    2.4051    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3437    0.6776    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0464    1.1900   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9225   -0.1365   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0025    2.5521   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2075    0.8854   -3.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6235    0.1604   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2917    1.8714   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2621    0.9768    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5872    2.7367    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8248    3.8211   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6794    3.7779   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5607    4.3035   -0.9763 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
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 21 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 47 49  1  0
 32 20  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
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M  END

Synonyms

Value	Source
Prephytoene diphosphoric acid	Generator
Prelycopersene pyrophosphate	MeSH, HMDB
Prephytoene pyrophosphate	MeSH, HMDB

Molecular Formula

C₄₀H₆₈O₇P₂

Average Mass

722.9112

Monoisotopic Mass

722.444027554

IUPAC Name

{[hydroxy({[(1R,2R,3R)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy})phosphoryl]oxy}phosphonic acid

Traditional Name

prephytoene diphosphate

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\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)CC\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1

InChI Key

RVCNKTPCHZNAAO-UZDKSQMHSA-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

prephytoene diphosphate (CHEBI:17090 )
C40 isoprenoids (tetraterpenes) (C03427 )
C40 isoprenoids (tetraterpenes) (LMPR01070253 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0005 g/L	ALOGPS
logP	7.02	ALOGPS
logP	11.32	ChemAxon
logS	-6.2	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	24	ChemAxon
Refractivity	212.94 m³·mol⁻¹	ChemAxon
Polarizability	84.57 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	splash10-0pbi-3310095300-57d54a56347e62d17d24	2017-11-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0095-1110098500-2c32df8783f51fa23d49	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-2121290000-cc1961830b6d15c32513	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052e-2222492000-c5a5555cf9eeb4e186a6	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-0500000900-452dd811e6d127aa1c46	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-9200010000-61664436d6a72f875428	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-82412cff79d2ea55320d	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-023a-3020859600-8b4618e11e8d9550bd54	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gx9-2200059000-6fa5c0f2652df16dae50	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nr-3312493000-38ff2bcb3b9a44b6c0ac	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000000900-93a30b275a9dd5f87f83	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1400011900-eae8906b61c363457dab	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-5900000000-912bad49cc42f7aa9274	2021-09-24	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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0008098	2-trans,6-trans,10-trans-Geranylgeranyl diphosphate	Prephytoene diphosphate	Not Available		VMH	30371894
MMDBr0008109	Prephytoene diphosphate	Phytoene	Not Available		VMH	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
Bacteria	Firmicutes	31	Human feces; Human pleural fluid plaque; Human	Metabolic reconstruction
Bacteria	Proteobacteria	47	Human feces; Human sputum; Human pleural fluid plaque; Human	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Actinobacteria	40	Human feces; Human	Metabolic reconstruction
Bacteria	Bacteroidetes	5	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	1		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

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
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0003023

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023095

KNApSAcK ID

Not Available

Chemspider ID

21864822

KEGG Compound ID

C03427

BioCyc ID

CPD-464

BiGG ID

Not Available

Wikipedia Link

Prephytoene diphosphate

METLIN ID

3592

PubChem Compound

24883415

PDB ID

Not Available

ChEBI ID

17090

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Muller H, Bub A, Watzl B, Rechkemmer G: Plasma concentrations of carotenoids in healthy volunteers after intervention with carotenoid-rich foods. Eur J Nutr. 1999 Feb;38(1):35-44. doi: 10.1007/s003940050044. [PubMed:10338686 ]
Zhu YH, Jiang JG, Yan Y, Chen XW: Isolation and characterization of phytoene desaturase cDNA involved in the beta-carotene biosynthetic pathway in Dunaliella salina. J Agric Food Chem. 2005 Jul 13;53(14):5593-7. doi: 10.1021/jf0506838. [PubMed:15998120 ]

Showing metabocard for Prephytoene diphosphate (MMDBc0049886)

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