NP-MRD: Showing NP-Card for Solanesyl-PP (NP0044477)

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Record Information

Version

2.0

Created at

2022-02-14 20:57:27 UTC

Updated at

2022-03-10 22:22:29 UTC

NP-MRD ID

NP0044477

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Solanesyl-PP

Description

Solanesyl-PP belongs to the class of organic compounds known as bactoprenol diphosphates. These are polyprenyl compounds consisting of a diphosphate group substituted by a bactoprenyl moiety. Solanesyl-PP is a moderately acidic compound (based on its pKa). Solanesyl-PP is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

MOL 3D MOL SDF PDB SMILES InChI

2-Methylcrotonyl-CoA   .mol
  Mrv1652309042000272D          

 54 53  0  0  0  0            999 V2000
  -10.2720   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6845   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8595    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4155   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5576   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9865   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7010   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1135    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2885   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0345    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6220    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3845    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1470    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3220    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4655   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2905   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7030   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5280   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9405    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1780    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0030    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4155    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4155    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9405   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3845    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 40 47  1  0  0  0  0
 36 48  1  0  0  0  0
 32 49  1  0  0  0  0
 28 50  1  0  0  0  0
 24 51  1  0  0  0  0
 20 52  1  0  0  0  0
 16 53  1  0  0  0  0
 12 54  1  0  0  0  0
  3 10  1  0  0  0  0
M  END

     RDKit          3D

130129  0  0  0  0  0  0  0  0999 V2000
  -12.9701    4.6548    3.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7998    3.7804    2.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6447    4.5420    2.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9436    2.4769    2.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0477    1.4039    2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6896    1.7650    2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9644    0.4673    1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7925   -0.5384    2.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5503    0.3358    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8396   -0.9078    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6866   -1.5632   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1620   -2.7893   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0158   -3.5590   -2.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9668   -3.3444   -1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5742   -4.5813   -2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734   -4.5694   -2.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752   -3.5599   -3.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1202   -3.4451   -4.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -2.7496   -3.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -2.7656   -2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.5121   -2.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994   -0.6969   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -0.0207   -2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   -0.5021   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -1.0779    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -0.0831    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    0.6548    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    1.5959   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    0.5909   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -0.2418    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    0.4112    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992    1.0826    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0422    0.6691   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128   -0.4416    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0688   -0.1041    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0738    0.3629    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624    1.6907   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1750   -0.3479   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4715   -1.6053    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8614   -1.5960    1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0124   -0.5608    2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0809   -0.5732    3.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9189    0.3798    2.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8665    0.4763    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6760    1.7318    0.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7544    1.8835   -0.9084 P   0  0  1  0  0  5  0  0  0  0  0  0
   14.9005    0.9150   -0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9066    1.5454   -2.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3019    3.4870   -0.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9226    3.5892   -0.4517 P   0  0  1  0  0  5  0  0  0  0  0  0
   16.3281    5.0299   -0.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309    2.7859    1.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8697    2.8042   -1.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7117   -1.5981    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8459   -0.6360   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7382   -1.7656   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9136   -0.7865   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6126   -3.5862   -3.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9911   -2.9965   -2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2909   -4.5405   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7026    0.7103    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482   -0.5057    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193    1.7587   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    1.3137   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    2.5764   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    1.2008   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -0.9612    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -0.9615   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308   -0.3719    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    1.1661    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935    3.1189   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    2.7059   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    2.1107   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    1.2509   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -1.2551   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748   -0.9671    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    0.8292    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3807   -0.8280    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3624    2.4014   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0342    2.0980   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7103    1.5454   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320    0.0207   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7896   -2.0031    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5690   -2.3826   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6473   -1.7463    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8545   -2.5843    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6474   -0.4779    4.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4524    0.3379    3.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4393   -1.4758    3.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0002    1.1540    2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8453   -0.2494    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9340    0.4732    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7633    2.4059   -2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2147    2.7002    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8265    3.0222   -1.3818 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
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  1  0
 47 46  1  1
 47 49  1  0
 47 48  2  0
 47 50  1  0
 51 50  1  6
 51 53  1  0
 51 54  1  0
 51 52  2  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  8 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 13 74  1  0
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 13 76  1  0
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 15 78  1  0
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 28100  1  0
 29101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 33106  1  0
 33107  1  0
 33108  1  0
 34109  1  0
 35110  1  0
 35111  1  0
 36112  1  0
 36113  1  0
 38114  1  0
 38115  1  0
 38116  1  0
 39117  1  0
 40118  1  0
 40119  1  0
 41120  1  0
 41121  1  0
 43122  1  0
 43123  1  0
 43124  1  0
 44125  1  0
 45126  1  0
 45127  1  0
 49128  1  0
 53129  1  0
 54130  1  0
M  END

2-Methylcrotonyl-CoA   .mol
  Mrv1652309042000272D          

 54 53  0  0  0  0            999 V2000
  -10.2720   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6845   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8595    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4155   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5576   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9865   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7010   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1135    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2885   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0345    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6220    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3845    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1470    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3220    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4655   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2905   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7030   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5280   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9405    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1780    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0030    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4155    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4155    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9405   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3845    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 40 47  1  0  0  0  0
 36 48  1  0  0  0  0
 32 49  1  0  0  0  0
 28 50  1  0  0  0  0
 24 51  1  0  0  0  0
 20 52  1  0  0  0  0
 16 53  1  0  0  0  0
 12 54  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044477

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/b38-21+,39-23+,40-25-,41-27-,42-29-,43-31-,44-33-,45-35-

> <INCHI_KEY>
IVLBHBFTRNVIAP-HUIBRQQWSA-N

> <FORMULA>
C45H76O7P2

> <MOLECULAR_WEIGHT>
791.0283

> <EXACT_MASS>
790.50662781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
91.57773515670581

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
8.35

> <JCHEM_LOGP>
13.575018710666667

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2043406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
239.54610000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
solanesyl-PP

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2-Methylcrotonyl-CoA   .mol                       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  P   UNK     0     -19.174  -1.334   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0     -19.944  -2.667   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0     -18.404   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0     -23.176  -2.104   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0     -17.841  -2.104   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0     -20.508  -0.564   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0     -21.842  -1.334   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0     -22.612   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0     -21.072  -2.667   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -16.864   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.094   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.554   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.784   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.244   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.474   1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.934   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.164   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.624   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.854  -1.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.314  -1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.544   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.004   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.234  -1.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.694  -1.334   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.076   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.616   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.386   1.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.926   1.334   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.696   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.236   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.006  -1.334   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.546  -1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.316   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.856   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.626  -1.334   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.166  -1.334   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.936  -2.667   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.476  -2.667   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.246  -1.334   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.786  -1.334   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.556   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.096   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.866   1.334   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.406   1.334   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.176   2.667   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.176   0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.556  -2.667   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.936   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.316  -2.667   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.696   2.667   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.076  -2.667   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.544  -2.667   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.164   2.667   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -13.784   2.667   0.000  0.00  0.00           C+0
CONECT    1    2    3    5    6                                             
CONECT    2    1                                                            
CONECT    3    1   10                                                       
CONECT    4    7                                                            
CONECT    5    1                                                            
CONECT    6    1    7                                                       
CONECT    7    6    4    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10   11    3                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   54                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   53                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   52                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   51                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   50                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   49                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   48                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   40                                                            
CONECT   48   36                                                            
CONECT   49   32                                                            
CONECT   50   28                                                            
CONECT   51   24                                                            
CONECT   52   20                                                            
CONECT   53   16                                                            
CONECT   54   12                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

View in JSmol

Synonyms

Value	Source
Ditrans,hexacis-nonaprenyl diphosphate	Kegg
Ditrans,hexacis-nonaprenyl diphosphoric acid	Generator
all-trans-Nonaprenyl diphosphate	HMDB
Solanesyl diphosphate	HMDB
Solanesyl pyrophosphate	HMDB

Chemical Formula

C₄₅H₇₆O₇P₂

Average Mass

791.0283 Da

Monoisotopic Mass

790.50663 Da

IUPAC Name

{[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]oxy})phosphoryl]oxy}phosphonic acid

Traditional Name

solanesyl-PP

CAS Registry Number

146340-00-3

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O

InChI Identifier

InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/b38-21+,39-23+,40-25-,41-27-,42-29-,43-31-,44-33-,45-35-

InChI Key

IVLBHBFTRNVIAP-HUIBRQQWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arabidopsis thaliana	Plant	KNApSAcK
Cannabis sativa	CannabisDB	Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bactoprenol diphosphates. These are polyprenyl compounds consisting of a diphosphate group substituted by a bactoprenyl moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Bactoprenol diphosphates

Alternative Parents

Substituents

Polyterpenoid
Bactoprenol diphosphate
Polyprenyl diphosphate
Polyprenyl monophosphate
Organic pyrophosphate
Isoprenoid phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.35	ALOGPS
logP	13.58	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	1.77	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	29	ChemAxon
Refractivity	239.55 m³·mol⁻¹	ChemAxon
Polarizability	91.58 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0002367

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022981

KNApSAcK ID

Not Available

Chemspider ID

13628341

KEGG Compound ID

C17438

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6649

PubChem Compound

21252289

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Solanesyl-PP (NP0044477)

MOL for NP0044477 (Solanesyl-PP)

3D MOL for NP0044477 (Solanesyl-PP)

3D SDF for NP0044477 (Solanesyl-PP)

3D-SDF for NP0044477 (Solanesyl-PP)

PDB for NP0044477 (Solanesyl-PP)

3D PDB for NP0044477 (Solanesyl-PP)

SMILES for NP0044477 (Solanesyl-PP)

INCHI for NP0044477 (Solanesyl-PP)

Structure for NP0044477 (Solanesyl-PP)

3D Structure for NP0044477 (Solanesyl-PP)