Hmdb loader

Showing metabocard for Prephytoene diphosphate (HMDB0003023)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 15:12:27 UTC
Update Date2021-09-14 15:41:46 UTC
HMDB IDHMDB0003023
Secondary Accession Numbers
  • HMDB03023
Metabolite Identification
Common NamePrephytoene diphosphate
DescriptionPhytoene 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
Data?1592863006
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003023 (Prephytoene diphosphate)


  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
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 9987.2565 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
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 37 38  2  3  0  0  0
 38 39  1  0  0  0  0
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 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
Download

3D MOL for HMDB0003023 (Prephytoene diphosphate)

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
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   -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
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   -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
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   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
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  -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
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  6  7  1  0
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 48113  1  0
 48114  1  0
 49115  1  0
 49116  1  0
 49117  1  0
M  END
Download

3D SDF for HMDB0003023 (Prephytoene diphosphate)


  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>
HMDB0003023

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0003023 (Prephytoene diphosphate)

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
Download

PDB for HMDB0003023 (Prephytoene diphosphate)

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
Download

3D PDB for HMDB0003023 (Prephytoene diphosphate)

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
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SMILES for HMDB0003023 (Prephytoene diphosphate)

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
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INCHI for HMDB0003023 (Prephytoene diphosphate)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Prephytoene diphosphoric acidGenerator
Prelycopersene pyrophosphateMeSH, HMDB
Prephytoene pyrophosphateMeSH, HMDB
Chemical FormulaC40H68O7P2
Average Molecular Weight722.9112
Monoisotopic Molecular Weight722.444027554
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 Nameprephytoene diphosphate
CAS Registry Number38005-61-7
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 KeyRVCNKTPCHZNAAO-UZDKSQMHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
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 FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0005 g/LALOGPS
logP7.02ALOGPS
logP11.32ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity212.94 m³·mol⁻¹ChemAxon
Polarizability84.57 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+253.8830932474
DeepCCS[M-H]-252.21430932474
DeepCCS[M-2H]-286.24930932474
DeepCCS[M+Na]+260.02430932474
AllCCS[M+H]+275.432859911
AllCCS[M+H-H2O]+274.332859911
AllCCS[M+NH4]+276.332859911
AllCCS[M+Na]+276.632859911
AllCCS[M-H]-261.932859911
AllCCS[M+Na-2H]-267.432859911
AllCCS[M+HCOO]-273.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.23 minutes32390414
Predicted by Siyang on May 30, 202224.423 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.03 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid86.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4837.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid259.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid307.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid182.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid210.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1184.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1337.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)112.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2281.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1103.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1070.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid924.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid508.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate194.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA595.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Prephytoene diphosphateCC(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)C5036.8Standard polar33892256
Prephytoene diphosphateCC(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)C4024.1Standard non polar33892256
Prephytoene diphosphateCC(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)C4654.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Prephytoene diphosphate,1TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C4568.1Semi standard non polar33892256
Prephytoene diphosphate,1TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C3852.3Standard non polar33892256
Prephytoene diphosphate,1TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C5643.1Standard polar33892256
Prephytoene diphosphate,1TMS,isomer #2CC(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[Si](C)(C)C)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C4579.2Semi standard non polar33892256
Prephytoene diphosphate,1TMS,isomer #2CC(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[Si](C)(C)C)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C3863.5Standard non polar33892256
Prephytoene diphosphate,1TMS,isomer #2CC(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[Si](C)(C)C)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C5686.6Standard polar33892256
Prephytoene diphosphate,2TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C4509.1Semi standard non polar33892256
Prephytoene diphosphate,2TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C3883.0Standard non polar33892256
Prephytoene diphosphate,2TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C5116.5Standard polar33892256
Prephytoene diphosphate,2TMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C4501.9Semi standard non polar33892256
Prephytoene diphosphate,2TMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C3868.9Standard non polar33892256
Prephytoene diphosphate,2TMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C5120.1Standard polar33892256
Prephytoene diphosphate,1TBDMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C4755.3Semi standard non polar33892256
Prephytoene diphosphate,1TBDMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C3995.9Standard non polar33892256
Prephytoene diphosphate,1TBDMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C5672.9Standard polar33892256
Prephytoene diphosphate,1TBDMS,isomer #2CC(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[Si](C)(C)C(C)(C)C)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C4748.1Semi standard non polar33892256
Prephytoene diphosphate,1TBDMS,isomer #2CC(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[Si](C)(C)C(C)(C)C)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C4012.0Standard non polar33892256
Prephytoene diphosphate,1TBDMS,isomer #2CC(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[Si](C)(C)C(C)(C)C)[C@]1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C5712.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Prephytoene diphosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pbi-3310095300-57d54a56347e62d17d242017-11-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prephytoene diphosphate 10V, Positive-QTOFsplash10-0095-1110098500-2c32df8783f51fa23d492017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prephytoene diphosphate 20V, Positive-QTOFsplash10-0002-2121290000-cc1961830b6d15c325132017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prephytoene diphosphate 40V, Positive-QTOFsplash10-052e-2222492000-c5a5555cf9eeb4e186a62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prephytoene diphosphate 10V, Negative-QTOFsplash10-00fr-0500000900-452dd811e6d127aa1c462017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prephytoene diphosphate 20V, Negative-QTOFsplash10-01t9-9200010000-61664436d6a72f8754282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prephytoene diphosphate 40V, Negative-QTOFsplash10-004i-9000000000-82412cff79d2ea55320d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prephytoene diphosphate 10V, Positive-QTOFsplash10-023a-3020859600-8b4618e11e8d9550bd542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prephytoene diphosphate 20V, Positive-QTOFsplash10-0gx9-2200059000-6fa5c0f2652df16dae502021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prephytoene diphosphate 40V, Positive-QTOFsplash10-05nr-3312493000-38ff2bcb3b9a44b6c0ac2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prephytoene diphosphate 10V, Negative-QTOFsplash10-00di-0000000900-93a30b275a9dd5f87f832021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prephytoene diphosphate 20V, Negative-QTOFsplash10-00di-1400011900-eae8906b61c363457dab2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prephytoene diphosphate 40V, Negative-QTOFsplash10-0a6r-5900000000-912bad49cc42f7aa92742021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023095
KNApSAcK IDNot Available
Chemspider ID21864822
KEGG Compound IDC03427
BioCyc IDCPD-464
BiGG IDNot Available
Wikipedia LinkPrephytoene diphosphate
METLIN ID3592
PubChem Compound24883415
PDB IDNot Available
ChEBI ID17090
Food Biomarker OntologyNot Available
VMH IDPPHTD
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceGregonis, Donald E.; Rilling, Hans C. Stereochemistry of trans-phytoene synthesis. Lycopersene as a carotene precursor and a mechanism for the synthesis of cis- and trans-phytoene. Biochemistry (1974), 13(7), 1538-42.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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. [PubMed:10338686 ]
  2. 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. [PubMed:15998120 ]