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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:50 UTC

Update Date

2022-03-07 02:49:15 UTC

HMDB ID

HMDB0002367

Secondary Accession Numbers

HMDB02367

Metabolite 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. Based on a literature review very few articles have been published on Solanesyl-PP.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D 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

HMDB0002367
     RDKit          3D
Solanesyl-PP
130129  0  0  0  0  0  0  0  0999 V2000
  -17.5177    2.3363   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4957    2.0468   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0547    3.1542   -1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0227    0.8132   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0085    0.4096   -2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7901   -0.1551   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1318    0.8200   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7831    1.4282    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8457    1.1904   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1439    2.1615   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0285    1.6326    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9047    1.0162    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1026   -0.1956   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6640    1.5478    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5966    0.8818   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    0.1762    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    1.0618    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5025    1.8408    2.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    1.1628    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    0.4406    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -0.7275    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -0.4390    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    0.1507    2.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770   -0.6529    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -1.2293    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -0.4263   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -0.1613    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    0.7087    1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -0.6000    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -1.4034   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141   -2.8190   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429   -3.0445    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147   -2.5772    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494   -3.6768    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8487   -4.2407   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2213   -3.6250   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0979   -4.0215   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041   -5.5092    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7287   -3.2022    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5890   -1.7465    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9533   -1.0789    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6167   -1.5298   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9967   -2.9937   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9399   -0.7375   -1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7464    0.7060   -2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1361    1.3612   -1.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0189    3.0135   -1.4270 P   0  0  0  0  0  5  0  0  0  0  0  0
   12.1511    3.2525   -2.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2985    3.8472   -0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5910    3.6912   -0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7306    5.3914   -0.7954 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.3694    6.0199   -0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5443    5.8411   -2.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7168    5.8977    0.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2455    1.4994    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0449    3.2849   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0062    2.4143    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4447    2.9289   -2.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4959    4.0967   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9484    3.2322   -2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3846    0.0284   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4460   -0.3726   -2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6725    1.2762   -2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0317   -1.0799   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0835   -0.4396   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0472    2.4796    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6930    0.8877    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0314    1.3643    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4015    0.7326   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8440    2.7601    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7097    2.9476   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4142    0.8434    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6618    2.4638    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0620   -0.6565   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3271   -0.9701   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1492    0.0376   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5875    2.4155    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318    1.7189   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9737    0.2661   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299   -0.5519    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -0.4622   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403    1.7932    3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271    1.3350    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217    2.8980    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    1.8754    1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    1.2282   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    0.1559   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   -1.4292   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -1.3429    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.1969    3.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -0.0022    3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -0.4845    3.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295   -0.3802    2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -1.6049   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -2.1641    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -0.9397   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    0.5841   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    0.1255    2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.3434    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938    1.4201    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504   -0.3176    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -0.9373   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749   -1.4371   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602   -3.2862   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -3.4008   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939   -1.7623    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509   -2.4227    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -3.4465    2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2075   -3.8186    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   -4.2175   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934   -5.3367   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574   -4.2102   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1859   -2.5982   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2618   -5.9691   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6147   -5.9147    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3818   -5.6258    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3715   -3.6145    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292   -1.3821   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -1.3535    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6103   -1.4862    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253   -0.0233    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0419   -3.0438   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0786   -3.5064   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3561   -3.4805   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4565   -1.2693   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2112    0.9048   -3.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7924    1.1562   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398    3.3685    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3706    6.3415   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6315    6.1277    0.1932 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
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 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
 46 47  1  0
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 47 50  1  0
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 51 53  1  0
 51 54  1  0
  1 55  1  0
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  1 57  1  0
  3 58  1  0
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 30102  1  0
 30103  1  0
 31104  1  0
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 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
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 39117  1  0
 40118  1  0
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 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>
HMDB0002367

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0002367
     RDKit          3D
Solanesyl-PP
130129  0  0  0  0  0  0  0  0999 V2000
  -17.5177    2.3363   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4957    2.0468   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0547    3.1542   -1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0227    0.8132   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0085    0.4096   -2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7901   -0.1551   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1318    0.8200   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7831    1.4282    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8457    1.1904   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1439    2.1615   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0285    1.6326    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9047    1.0162    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1026   -0.1956   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6640    1.5478    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5966    0.8818   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    0.1762    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    1.0618    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5025    1.8408    2.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    1.1628    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    0.4406    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -0.7275    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -0.4390    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    0.1507    2.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770   -0.6529    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -1.2293    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -0.4263   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -0.1613    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    0.7087    1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -0.6000    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -1.4034   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141   -2.8190   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429   -3.0445    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147   -2.5772    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494   -3.6768    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8487   -4.2407   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2213   -3.6250   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0979   -4.0215   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041   -5.5092    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7287   -3.2022    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5890   -1.7465    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9533   -1.0789    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6167   -1.5298   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9967   -2.9937   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9399   -0.7375   -1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7464    0.7060   -2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1361    1.3612   -1.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0189    3.0135   -1.4270 P   0  0  0  0  0  5  0  0  0  0  0  0
   12.1511    3.2525   -2.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2985    3.8472   -0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5910    3.6912   -0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7306    5.3914   -0.7954 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.3694    6.0199   -0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5443    5.8411   -2.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7168    5.8977    0.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2455    1.4994    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0449    3.2849   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0062    2.4143    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4447    2.9289   -2.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4959    4.0967   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9484    3.2322   -2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3846    0.0284   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4460   -0.3726   -2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6725    1.2762   -2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0317   -1.0799   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0835   -0.4396   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0472    2.4796    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6930    0.8877    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0314    1.3643    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4015    0.7326   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8440    2.7601    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7097    2.9476   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4142    0.8434    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6618    2.4638    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0620   -0.6565   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3271   -0.9701   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1492    0.0376   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5875    2.4155    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318    1.7189   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9737    0.2661   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299   -0.5519    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -0.4622   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403    1.7932    3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271    1.3350    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217    2.8980    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    1.8754    1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    1.2282   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    0.1559   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   -1.4292   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -1.3429    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.1969    3.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -0.0022    3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -0.4845    3.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295   -0.3802    2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -1.6049   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -2.1641    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -0.9397   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    0.5841   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    0.1255    2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.3434    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938    1.4201    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504   -0.3176    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -0.9373   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749   -1.4371   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602   -3.2862   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -3.4008   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939   -1.7623    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509   -2.4227    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -3.4465    2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2075   -3.8186    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   -4.2175   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934   -5.3367   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574   -4.2102   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1859   -2.5982   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2618   -5.9691   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6147   -5.9147    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3818   -5.6258    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3715   -3.6145    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292   -1.3821   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -1.3535    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6103   -1.4862    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253   -0.0233    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0419   -3.0438   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0786   -3.5064   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3561   -3.4805   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4565   -1.2693   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2112    0.9048   -3.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7924    1.1562   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398    3.3685    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3706    6.3415   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6315    6.1277    0.1932 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
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 12 14  2  0
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 32 33  1  0
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M  END

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

COMPND    HMDB0002367
HETATM    1  C1  UNL     1     -17.518   2.336  -0.011  1.00  0.00           C  
HETATM    2  C2  UNL     1     -16.496   2.047  -1.062  1.00  0.00           C  
HETATM    3  C3  UNL     1     -16.055   3.154  -1.949  1.00  0.00           C  
HETATM    4  C4  UNL     1     -16.023   0.813  -1.171  1.00  0.00           C  
HETATM    5  C5  UNL     1     -15.009   0.410  -2.172  1.00  0.00           C  
HETATM    6  C6  UNL     1     -13.790  -0.155  -1.505  1.00  0.00           C  
HETATM    7  C7  UNL     1     -13.132   0.820  -0.624  1.00  0.00           C  
HETATM    8  C8  UNL     1     -13.783   1.428   0.557  1.00  0.00           C  
HETATM    9  C9  UNL     1     -11.846   1.190  -0.862  1.00  0.00           C  
HETATM   10  C10 UNL     1     -11.144   2.162  -0.011  1.00  0.00           C  
HETATM   11  C11 UNL     1     -10.029   1.633   0.819  1.00  0.00           C  
HETATM   12  C12 UNL     1      -8.905   1.016   0.100  1.00  0.00           C  
HETATM   13  C13 UNL     1      -9.103  -0.196  -0.742  1.00  0.00           C  
HETATM   14  C14 UNL     1      -7.664   1.548   0.234  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.597   0.882  -0.512  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.564   0.176   0.304  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.819   1.062   1.186  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.502   1.841   2.270  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.482   1.163   1.040  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.677   0.441   0.037  1.00  0.00           C  
HETATM   21  C21 UNL     1      -1.895  -0.727   0.603  1.00  0.00           C  
HETATM   22  C22 UNL     1      -0.942  -0.439   1.652  1.00  0.00           C  
HETATM   23  C23 UNL     1      -1.462   0.151   2.949  1.00  0.00           C  
HETATM   24  C24 UNL     1       0.377  -0.653   1.627  1.00  0.00           C  
HETATM   25  C25 UNL     1       1.002  -1.229   0.463  1.00  0.00           C  
HETATM   26  C26 UNL     1       2.120  -0.426  -0.194  1.00  0.00           C  
HETATM   27  C27 UNL     1       3.267  -0.161   0.668  1.00  0.00           C  
HETATM   28  C28 UNL     1       3.116   0.709   1.894  1.00  0.00           C  
HETATM   29  C29 UNL     1       4.488  -0.600   0.440  1.00  0.00           C  
HETATM   30  C30 UNL     1       4.929  -1.403  -0.673  1.00  0.00           C  
HETATM   31  C31 UNL     1       5.314  -2.819  -0.347  1.00  0.00           C  
HETATM   32  C32 UNL     1       6.343  -3.045   0.630  1.00  0.00           C  
HETATM   33  C33 UNL     1       6.215  -2.577   2.075  1.00  0.00           C  
HETATM   34  C34 UNL     1       7.449  -3.677   0.331  1.00  0.00           C  
HETATM   35  C35 UNL     1       7.849  -4.241  -0.951  1.00  0.00           C  
HETATM   36  C36 UNL     1       9.221  -3.625  -1.271  1.00  0.00           C  
HETATM   37  C37 UNL     1      10.098  -4.022  -0.176  1.00  0.00           C  
HETATM   38  C38 UNL     1      10.304  -5.509   0.035  1.00  0.00           C  
HETATM   39  C39 UNL     1      10.729  -3.202   0.637  1.00  0.00           C  
HETATM   40  C40 UNL     1      10.589  -1.747   0.491  1.00  0.00           C  
HETATM   41  C41 UNL     1      11.953  -1.079   0.252  1.00  0.00           C  
HETATM   42  C42 UNL     1      12.617  -1.530  -0.956  1.00  0.00           C  
HETATM   43  C43 UNL     1      12.997  -2.994  -1.119  1.00  0.00           C  
HETATM   44  C44 UNL     1      12.940  -0.737  -1.948  1.00  0.00           C  
HETATM   45  C45 UNL     1      12.746   0.706  -2.119  1.00  0.00           C  
HETATM   46  O1  UNL     1      12.136   1.361  -1.109  1.00  0.00           O  
HETATM   47  P1  UNL     1      12.019   3.014  -1.427  1.00  0.00           P  
HETATM   48  O2  UNL     1      12.151   3.252  -2.900  1.00  0.00           O  
HETATM   49  O3  UNL     1      13.298   3.847  -0.645  1.00  0.00           O  
HETATM   50  O4  UNL     1      10.591   3.691  -0.820  1.00  0.00           O  
HETATM   51  P2  UNL     1      10.731   5.391  -0.795  1.00  0.00           P  
HETATM   52  O5  UNL     1       9.369   6.020  -0.735  1.00  0.00           O  
HETATM   53  O6  UNL     1      11.544   5.841  -2.233  1.00  0.00           O  
HETATM   54  O7  UNL     1      11.717   5.898   0.502  1.00  0.00           O  
HETATM   55  H1  UNL     1     -18.246   1.499   0.086  1.00  0.00           H  
HETATM   56  H2  UNL     1     -18.045   3.285  -0.276  1.00  0.00           H  
HETATM   57  H3  UNL     1     -17.006   2.414   0.981  1.00  0.00           H  
HETATM   58  H4  UNL     1     -16.445   2.929  -2.976  1.00  0.00           H  
HETATM   59  H5  UNL     1     -16.496   4.097  -1.611  1.00  0.00           H  
HETATM   60  H6  UNL     1     -14.948   3.232  -2.019  1.00  0.00           H  
HETATM   61  H7  UNL     1     -16.385   0.028  -0.510  1.00  0.00           H  
HETATM   62  H8  UNL     1     -15.446  -0.373  -2.848  1.00  0.00           H  
HETATM   63  H9  UNL     1     -14.673   1.276  -2.790  1.00  0.00           H  
HETATM   64  H10 UNL     1     -14.032  -1.080  -0.925  1.00  0.00           H  
HETATM   65  H11 UNL     1     -13.083  -0.440  -2.338  1.00  0.00           H  
HETATM   66  H12 UNL     1     -14.047   2.480   0.403  1.00  0.00           H  
HETATM   67  H13 UNL     1     -14.693   0.888   0.877  1.00  0.00           H  
HETATM   68  H14 UNL     1     -13.031   1.364   1.406  1.00  0.00           H  
HETATM   69  H15 UNL     1     -11.402   0.733  -1.724  1.00  0.00           H  
HETATM   70  H16 UNL     1     -11.844   2.760   0.616  1.00  0.00           H  
HETATM   71  H17 UNL     1     -10.710   2.948  -0.715  1.00  0.00           H  
HETATM   72  H18 UNL     1     -10.414   0.843   1.522  1.00  0.00           H  
HETATM   73  H19 UNL     1      -9.662   2.464   1.485  1.00  0.00           H  
HETATM   74  H20 UNL     1     -10.062  -0.657  -0.445  1.00  0.00           H  
HETATM   75  H21 UNL     1      -8.327  -0.970  -0.515  1.00  0.00           H  
HETATM   76  H22 UNL     1      -9.149   0.038  -1.815  1.00  0.00           H  
HETATM   77  H23 UNL     1      -7.587   2.416   0.864  1.00  0.00           H  
HETATM   78  H24 UNL     1      -6.032   1.719  -1.043  1.00  0.00           H  
HETATM   79  H25 UNL     1      -6.974   0.266  -1.356  1.00  0.00           H  
HETATM   80  H26 UNL     1      -6.130  -0.552   0.979  1.00  0.00           H  
HETATM   81  H27 UNL     1      -4.964  -0.462  -0.370  1.00  0.00           H  
HETATM   82  H28 UNL     1      -4.840   1.793   3.196  1.00  0.00           H  
HETATM   83  H29 UNL     1      -6.427   1.335   2.597  1.00  0.00           H  
HETATM   84  H30 UNL     1      -5.622   2.898   2.057  1.00  0.00           H  
HETATM   85  H31 UNL     1      -3.023   1.875   1.751  1.00  0.00           H  
HETATM   86  H32 UNL     1      -1.942   1.228  -0.346  1.00  0.00           H  
HETATM   87  H33 UNL     1      -3.216   0.156  -0.885  1.00  0.00           H  
HETATM   88  H34 UNL     1      -1.582  -1.429  -0.196  1.00  0.00           H  
HETATM   89  H35 UNL     1      -2.721  -1.343   1.120  1.00  0.00           H  
HETATM   90  H36 UNL     1      -1.190   1.197   3.072  1.00  0.00           H  
HETATM   91  H37 UNL     1      -2.535  -0.002   3.073  1.00  0.00           H  
HETATM   92  H38 UNL     1      -0.971  -0.485   3.753  1.00  0.00           H  
HETATM   93  H39 UNL     1       0.929  -0.380   2.543  1.00  0.00           H  
HETATM   94  H40 UNL     1       0.364  -1.605  -0.331  1.00  0.00           H  
HETATM   95  H41 UNL     1       1.550  -2.164   0.828  1.00  0.00           H  
HETATM   96  H42 UNL     1       2.330  -0.940  -1.148  1.00  0.00           H  
HETATM   97  H43 UNL     1       1.730   0.584  -0.508  1.00  0.00           H  
HETATM   98  H44 UNL     1       3.183   0.126   2.809  1.00  0.00           H  
HETATM   99  H45 UNL     1       2.254   1.343   1.735  1.00  0.00           H  
HETATM  100  H46 UNL     1       3.994   1.420   1.948  1.00  0.00           H  
HETATM  101  H47 UNL     1       5.250  -0.318   1.188  1.00  0.00           H  
HETATM  102  H48 UNL     1       5.828  -0.937  -1.195  1.00  0.00           H  
HETATM  103  H49 UNL     1       4.175  -1.437  -1.472  1.00  0.00           H  
HETATM  104  H50 UNL     1       5.560  -3.286  -1.315  1.00  0.00           H  
HETATM  105  H51 UNL     1       4.392  -3.401  -0.010  1.00  0.00           H  
HETATM  106  H52 UNL     1       6.894  -1.762   2.311  1.00  0.00           H  
HETATM  107  H53 UNL     1       5.151  -2.423   2.343  1.00  0.00           H  
HETATM  108  H54 UNL     1       6.543  -3.447   2.724  1.00  0.00           H  
HETATM  109  H55 UNL     1       8.208  -3.819   1.147  1.00  0.00           H  
HETATM  110  H56 UNL     1       7.179  -4.218  -1.785  1.00  0.00           H  
HETATM  111  H57 UNL     1       8.093  -5.337  -0.790  1.00  0.00           H  
HETATM  112  H58 UNL     1       9.557  -4.210  -2.179  1.00  0.00           H  
HETATM  113  H59 UNL     1       9.186  -2.598  -1.577  1.00  0.00           H  
HETATM  114  H60 UNL     1      10.262  -5.969  -0.964  1.00  0.00           H  
HETATM  115  H61 UNL     1       9.615  -5.915   0.776  1.00  0.00           H  
HETATM  116  H62 UNL     1      11.382  -5.626   0.353  1.00  0.00           H  
HETATM  117  H63 UNL     1      11.371  -3.614   1.459  1.00  0.00           H  
HETATM  118  H64 UNL     1       9.829  -1.382  -0.180  1.00  0.00           H  
HETATM  119  H65 UNL     1      10.291  -1.354   1.516  1.00  0.00           H  
HETATM  120  H66 UNL     1      12.610  -1.486   1.117  1.00  0.00           H  
HETATM  121  H67 UNL     1      11.925  -0.023   0.434  1.00  0.00           H  
HETATM  122  H68 UNL     1      14.042  -3.044  -1.550  1.00  0.00           H  
HETATM  123  H69 UNL     1      13.079  -3.506  -0.151  1.00  0.00           H  
HETATM  124  H70 UNL     1      12.356  -3.481  -1.872  1.00  0.00           H  
HETATM  125  H71 UNL     1      13.456  -1.269  -2.818  1.00  0.00           H  
HETATM  126  H72 UNL     1      12.211   0.905  -3.099  1.00  0.00           H  
HETATM  127  H73 UNL     1      13.792   1.156  -2.204  1.00  0.00           H  
HETATM  128  H74 UNL     1      13.540   3.369   0.195  1.00  0.00           H  
HETATM  129  H75 UNL     1      12.371   6.342  -2.049  1.00  0.00           H  
HETATM  130  H76 UNL     1      12.632   6.128   0.193  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    4    4
CONECT    3   58   59   60
CONECT    4    5   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8    9    9
CONECT    8   66   67   68
CONECT    9   10   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   14   14
CONECT   13   74   75   76
CONECT   14   15   77
CONECT   15   16   78   79
CONECT   16   17   80   81
CONECT   17   18   19   19
CONECT   18   82   83   84
CONECT   19   20   85
CONECT   20   21   86   87
CONECT   21   22   88   89
CONECT   22   23   24   24
CONECT   23   90   91   92
CONECT   24   25   93
CONECT   25   26   94   95
CONECT   26   27   96   97
CONECT   27   28   29   29
CONECT   28   98   99  100
CONECT   29   30  101
CONECT   30   31  102  103
CONECT   31   32  104  105
CONECT   32   33   34   34
CONECT   33  106  107  108
CONECT   34   35  109
CONECT   35   36  110  111
CONECT   36   37  112  113
CONECT   37   38   39   39
CONECT   38  114  115  116
CONECT   39   40  117
CONECT   40   41  118  119
CONECT   41   42  120  121
CONECT   42   43   44   44
CONECT   43  122  123  124
CONECT   44   45  125
CONECT   45   46  126  127
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  128
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53  129
CONECT   54  130
END

HMDB0002367
     RDKit          3D
Solanesyl-PP
130129  0  0  0  0  0  0  0  0999 V2000
  -17.5177    2.3363   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4957    2.0468   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0547    3.1542   -1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0227    0.8132   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0085    0.4096   -2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7901   -0.1551   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1318    0.8200   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7831    1.4282    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8457    1.1904   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1439    2.1615   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0285    1.6326    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9047    1.0162    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1026   -0.1956   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6640    1.5478    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5966    0.8818   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    0.1762    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    1.0618    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5025    1.8408    2.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    1.1628    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    0.4406    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -0.7275    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -0.4390    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    0.1507    2.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770   -0.6529    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -1.2293    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -0.4263   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -0.1613    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    0.7087    1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -0.6000    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -1.4034   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141   -2.8190   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429   -3.0445    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147   -2.5772    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494   -3.6768    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8487   -4.2407   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2213   -3.6250   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0979   -4.0215   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041   -5.5092    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7287   -3.2022    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5890   -1.7465    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9533   -1.0789    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6167   -1.5298   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9967   -2.9937   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9399   -0.7375   -1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7464    0.7060   -2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1361    1.3612   -1.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0189    3.0135   -1.4270 P   0  0  0  0  0  5  0  0  0  0  0  0
   12.1511    3.2525   -2.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2985    3.8472   -0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5910    3.6912   -0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7306    5.3914   -0.7954 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.3694    6.0199   -0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5443    5.8411   -2.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7168    5.8977    0.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2455    1.4994    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0449    3.2849   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0062    2.4143    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4447    2.9289   -2.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4959    4.0967   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9484    3.2322   -2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3846    0.0284   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4460   -0.3726   -2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6725    1.2762   -2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0317   -1.0799   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0835   -0.4396   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0472    2.4796    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6930    0.8877    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7097    2.9476   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4142    0.8434    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0620   -0.6565   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9737    0.2661   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299   -0.5519    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -0.4622   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403    1.7932    3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271    1.3350    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217    2.8980    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    1.8754    1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    1.2282   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    0.1559   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1901    1.1969    3.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -0.0022    3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5429   -3.4465    2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2075   -3.8186    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5574   -4.2102   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1859   -2.5982   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2618   -5.9691   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6147   -5.9147    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3818   -5.6258    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3715   -3.6145    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292   -1.3821   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -1.3535    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6103   -1.4862    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253   -0.0233    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0419   -3.0438   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0786   -3.5064   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3561   -3.4805   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4565   -1.2693   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2112    0.9048   -3.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7924    1.1562   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398    3.3685    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3706    6.3415   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6315    6.1277    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

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 Molecular Weight

791.0283

Monoisotopic Molecular Weight

790.50662781

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

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

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00032 g/L	ALOGPS
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	277.827	30932474
DeepCCS	[M-H]-	275.431	30932474
DeepCCS	[M-2H]-	308.312	30932474
DeepCCS	[M+Na]+	283.739	30932474
AllCCS	[M+H]+	289.6	32859911
AllCCS	[M+H-H2O]+	288.6	32859911
AllCCS	[M+NH4]+	290.6	32859911
AllCCS	[M+Na]+	290.8	32859911
AllCCS	[M-H]-	264.7	32859911
AllCCS	[M+Na-2H]-	269.3	32859911
AllCCS	[M+HCOO]-	274.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Solanesyl-PP	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	5733.3	Standard polar	33892256
Solanesyl-PP	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	4399.8	Standard non polar	33892256
Solanesyl-PP	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	5211.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Solanesyl-PP,1TMS,isomer #1	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[Si](C)(C)C)OP(=O)(O)O	5201.0	Semi standard non polar	33892256
Solanesyl-PP,1TMS,isomer #1	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[Si](C)(C)C)OP(=O)(O)O	4139.3	Standard non polar	33892256
Solanesyl-PP,1TMS,isomer #1	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[Si](C)(C)C)OP(=O)(O)O	6195.3	Standard polar	33892256
Solanesyl-PP,1TMS,isomer #2	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[Si](C)(C)C	5208.7	Semi standard non polar	33892256
Solanesyl-PP,1TMS,isomer #2	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[Si](C)(C)C	4141.7	Standard non polar	33892256
Solanesyl-PP,1TMS,isomer #2	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[Si](C)(C)C	6213.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Solanesyl-PP GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-5464452900-456fbf10d2eb74542c6a	2017-11-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanesyl-PP 10V, Positive-QTOF	splash10-03dl-0200027900-e6a36ca80e643e26d0f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanesyl-PP 20V, Positive-QTOF	splash10-03di-3201019100-7f1c604d7d7f547b0fc3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanesyl-PP 40V, Positive-QTOF	splash10-03dj-3434379000-f5c645c1e2ae6d7f7e30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanesyl-PP 10V, Negative-QTOF	splash10-000i-0300000900-fc23106a321bbc9b1aa1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanesyl-PP 20V, Negative-QTOF	splash10-004i-9200010000-cc834e0f897c832e68c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanesyl-PP 40V, Negative-QTOF	splash10-004i-9000000000-9fcecdd44b53bc65fe73	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanesyl-PP 10V, Positive-QTOF	splash10-0006-0100003900-b66c25462c6ed24c66cf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanesyl-PP 20V, Positive-QTOF	splash10-0i01-0001029300-b8d61358eff908170f99	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanesyl-PP 40V, Positive-QTOF	splash10-016s-0319545300-78e37115e678ffc000cf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanesyl-PP 10V, Negative-QTOF	splash10-000i-0000000900-a0205c5abdb7052e5ead	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanesyl-PP 20V, Negative-QTOF	splash10-000i-1300001900-2f411e26c007f3590a2a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanesyl-PP 40V, Negative-QTOF	splash10-056r-9400000000-c9258da5f7e1bcf30955	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112206

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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. 4-hydroxybenzoate polyprenyltransferase, mitochondrial

General function:: Involved in prenyltransferase activity
Specific function:: Catalyzes the prenylation of para-hydroxybenzoate (PHB) with an all-trans polyprenyl group. Mediates the second step in the final reaction sequence of coenzyme Q (CoQ) biosynthesis, which is the condensation of the polyisoprenoid side chain with PHB.
Gene Name:: COQ2
Uniprot ID:: Q96H96
Molecular weight:: 45593.67

Reactions

Solanesyl-PP + 4-Hydroxybenzoic acid → Pyrophosphate + Prenyl benzoate	details

Showing metabocard for Solanesyl-PP (HMDB0002367)

MOL for HMDB0002367 (Solanesyl-PP)

3D MOL for HMDB0002367 (Solanesyl-PP)

3D SDF for HMDB0002367 (Solanesyl-PP)

3D-SDF for HMDB0002367 (Solanesyl-PP)

PDB for HMDB0002367 (Solanesyl-PP)

3D PDB for HMDB0002367 (Solanesyl-PP)

SMILES for HMDB0002367 (Solanesyl-PP)

INCHI for HMDB0002367 (Solanesyl-PP)

Structure for HMDB0002367 (Solanesyl-PP)

3D Structure for HMDB0002367 (Solanesyl-PP)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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