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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:00:14 UTC

Update Date

2021-09-24 07:00:14 UTC

HMDB ID

HMDB0304080

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-octaprenylphenol

Description

2-[(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenol, also known as 2-all-trans-octaprenylphenol, is a member of the class of compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group. 2-[(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-[(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenol can be found in a number of food items such as lettuce, pak choy, common verbena, and tree fern, which makes 2-[(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenol a potential biomarker for the consumption of these food products. 2-[(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenol may be a unique E.coli metabolite.

Structure

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


  Mrv0541 02231216472D          

 47 47  0  0  0  0            999 V2000
   12.8605   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  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
 22 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  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  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
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

HMDB0304080
     RDKit          3D
2-octaprenylphenol
117117  0  0  0  0  0  0  0  0999 V2000
   15.1425   -0.4474   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2413    0.7489   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6100    1.8355    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0964    0.8435   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2378    2.0193   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9201    1.6968   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1140    0.7765   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4774   -0.6339   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9237    1.2065   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.4047   -2.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6911    0.1886   -1.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8501   -0.5349   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    0.0085    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744   -1.7400   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368   -2.4453    0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287   -2.8648    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -1.8671    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635   -0.7504    2.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -1.9293    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -0.9770    1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -0.2781    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    0.6225    1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    1.7390    2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949    0.4484    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679    1.3710    1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    0.6850    2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -0.2149    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8537   -1.0651    2.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   -0.3389    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039   -1.3097    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0278   -0.5948   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9765   -1.6310   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4544   -2.7111   -1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2516   -1.5097   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2276   -2.4974   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3146   -1.7483   -2.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9223   -0.8179   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5329   -1.4043    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9379    0.5014   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500    1.3587   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7057    2.1481   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0004    1.7485   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1070    2.4421   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9953    3.5692   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7202    3.9968   -1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6108    3.2780   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3217    3.7124   -1.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9287   -1.2092   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8924   -0.9179   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1926   -0.1654   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7803    2.0089    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7754    2.8086   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5534    1.5524    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8334    0.0522   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0244    2.4491   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7829    2.8236   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3553    2.6685   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0390    1.3212    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5204   -1.2225   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2057   -1.0599   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7558   -0.8411   -2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422    2.2412   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4303   -0.5975   -2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    0.9097   -3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850   -0.3758   -2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2624    1.2187   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -0.4693    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835    0.0169    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919    1.1032    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894   -2.2190   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9714   -3.4198    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1867   -1.9705    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -3.6613    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942   -3.4685    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811    0.2128    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072   -0.7627    3.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092   -0.7382    3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -2.7340    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   -1.5342    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -0.2089    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -1.0552    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    0.2652    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    1.7127    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    2.7216    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    1.5794    3.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -0.3656    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    1.8387    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    2.2156    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    0.1408    3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    1.5145    3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120   -0.9361    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364   -2.1471    2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -0.7581    4.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464    0.2232    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -1.9645   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311   -1.9846    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -0.0591   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5493    0.1795    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392   -2.4266   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913   -2.8185   -2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -3.6640   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5645   -0.6873   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7849   -3.3072   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7090   -2.9595   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0624   -2.5273   -2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8957   -1.2171   -2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7398   -2.4839    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8002   -1.3873    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5221   -0.9770    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4958    0.9407   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7495    0.8484    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7645    2.1328    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231216472D          

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   11.4315   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0304080

> <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\CC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+

> <INCHI_KEY>
VUNQJPPPTJIREN-CMAXTTDKSA-N

> <FORMULA>
C46H70O

> <MOLECULAR_WEIGHT>
639.0474

> <EXACT_MASS>
638.542666862

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
85.73086408456604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol

> <ALOGPS_LOGP>
10.01

> <JCHEM_LOGP>
15.016247418666664

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.33350106421597

> <JCHEM_PKA_STRONGEST_BASIC>
-6.008584217695039

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
218.8999

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octaprenylphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304080
     RDKit          3D
2-octaprenylphenol
117117  0  0  0  0  0  0  0  0999 V2000
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  -11.3217    3.7124   -1.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3811    0.2128    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072   -0.7627    3.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092   -0.7382    3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -2.7340    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   -1.5342    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -0.2089    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -1.0552    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    0.2652    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    1.7127    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    2.7216    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    1.5794    3.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -0.3656    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    1.8387    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    2.2156    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    0.1408    3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    1.5145    3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120   -0.9361    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364   -2.1471    2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -0.7581    4.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464    0.2232    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -1.9645   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311   -1.9846    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -0.0591   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5493    0.1795    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392   -2.4266   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913   -2.8185   -2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -3.6640   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5645   -0.6873   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7849   -3.3072   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7090   -2.9595   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0624   -2.5273   -2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8957   -1.2171   -2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7398   -2.4839    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8002   -1.3873    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5221   -0.9770    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4958    0.9407   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7495    0.8484    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7645    2.1328    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1014    0.8721    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1264    2.1283   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8257    4.1490   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5788    4.8708   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2264    4.5431   -2.2858 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  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 41  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 13 67  1  0
 13 68  1  0
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 14 70  1  0
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 16 73  1  0
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 18 75  1  0
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 33 99  1  0
 33100  1  0
 33101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
 36106  1  0
 38107  1  0
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 38109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 42113  1  0
 43114  1  0
 44115  1  0
 45116  1  0
 47117  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      24.006  38.500   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.006  36.960   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.340  36.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.673  36.190   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673  34.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339  33.880   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339  32.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673  31.570   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  31.570   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005  30.030   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672  29.260   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672  27.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  26.950   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338  26.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338  25.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  24.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.671  22.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.671  20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.671  17.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   94    0
END

COMPND    HMDB0304080
HETATM    1  C1  UNL     1      15.143  -0.447  -0.812  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.241   0.749  -0.637  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.610   1.836   0.296  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.096   0.843  -1.328  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.238   2.019  -1.136  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.920   1.697  -0.522  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.114   0.777  -1.332  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.477  -0.634  -1.630  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.924   1.206  -1.810  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.023   0.405  -2.626  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.691   0.189  -1.951  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.850  -0.535  -0.658  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.587   0.009   0.484  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.274  -1.740  -0.503  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.437  -2.445   0.765  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.229  -2.865   1.498  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.276  -1.867   1.952  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.563  -0.750   2.877  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.993  -1.929   1.529  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.956  -0.977   1.928  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.226  -0.278   0.833  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.230   0.622   1.468  1.00  0.00           C  
HETATM   23  C23 UNL     1       0.625   1.739   2.349  1.00  0.00           C  
HETATM   24  C24 UNL     1      -1.095   0.448   1.244  1.00  0.00           C  
HETATM   25  C25 UNL     1      -2.068   1.371   1.900  1.00  0.00           C  
HETATM   26  C26 UNL     1      -3.018   0.685   2.829  1.00  0.00           C  
HETATM   27  C27 UNL     1      -3.936  -0.215   2.131  1.00  0.00           C  
HETATM   28  C28 UNL     1      -4.854  -1.065   2.948  1.00  0.00           C  
HETATM   29  C29 UNL     1      -4.015  -0.339   0.832  1.00  0.00           C  
HETATM   30  C30 UNL     1      -5.004  -1.310   0.264  1.00  0.00           C  
HETATM   31  C31 UNL     1      -6.028  -0.595  -0.571  1.00  0.00           C  
HETATM   32  C32 UNL     1      -6.976  -1.631  -1.100  1.00  0.00           C  
HETATM   33  C33 UNL     1      -6.454  -2.711  -1.949  1.00  0.00           C  
HETATM   34  C34 UNL     1      -8.252  -1.510  -0.757  1.00  0.00           C  
HETATM   35  C35 UNL     1      -9.228  -2.497  -1.247  1.00  0.00           C  
HETATM   36  C36 UNL     1     -10.315  -1.748  -2.007  1.00  0.00           C  
HETATM   37  C37 UNL     1     -10.922  -0.818  -0.994  1.00  0.00           C  
HETATM   38  C38 UNL     1     -11.533  -1.404   0.208  1.00  0.00           C  
HETATM   39  C39 UNL     1     -10.938   0.501  -1.133  1.00  0.00           C  
HETATM   40  C40 UNL     1     -11.550   1.359  -0.099  1.00  0.00           C  
HETATM   41  C41 UNL     1     -12.706   2.148  -0.578  1.00  0.00           C  
HETATM   42  C42 UNL     1     -14.000   1.749  -0.239  1.00  0.00           C  
HETATM   43  C43 UNL     1     -15.107   2.442  -0.656  1.00  0.00           C  
HETATM   44  C44 UNL     1     -14.995   3.569  -1.431  1.00  0.00           C  
HETATM   45  C45 UNL     1     -13.720   3.997  -1.788  1.00  0.00           C  
HETATM   46  C46 UNL     1     -12.611   3.278  -1.354  1.00  0.00           C  
HETATM   47  O1  UNL     1     -11.322   3.712  -1.716  1.00  0.00           O  
HETATM   48  H1  UNL     1      14.929  -1.209  -0.029  1.00  0.00           H  
HETATM   49  H2  UNL     1      14.892  -0.918  -1.782  1.00  0.00           H  
HETATM   50  H3  UNL     1      16.193  -0.165  -0.686  1.00  0.00           H  
HETATM   51  H4  UNL     1      13.780   2.009   0.998  1.00  0.00           H  
HETATM   52  H5  UNL     1      14.775   2.809  -0.246  1.00  0.00           H  
HETATM   53  H6  UNL     1      15.553   1.552   0.845  1.00  0.00           H  
HETATM   54  H7  UNL     1      12.833   0.052  -2.047  1.00  0.00           H  
HETATM   55  H8  UNL     1      12.024   2.449  -2.160  1.00  0.00           H  
HETATM   56  H9  UNL     1      12.783   2.824  -0.564  1.00  0.00           H  
HETATM   57  H10 UNL     1      10.355   2.669  -0.372  1.00  0.00           H  
HETATM   58  H11 UNL     1      11.039   1.321   0.537  1.00  0.00           H  
HETATM   59  H12 UNL     1       9.520  -1.223  -1.425  1.00  0.00           H  
HETATM   60  H13 UNL     1      11.206  -1.060  -0.902  1.00  0.00           H  
HETATM   61  H14 UNL     1      10.756  -0.841  -2.656  1.00  0.00           H  
HETATM   62  H15 UNL     1       8.642   2.241  -1.556  1.00  0.00           H  
HETATM   63  H16 UNL     1       8.430  -0.598  -2.936  1.00  0.00           H  
HETATM   64  H17 UNL     1       7.778   0.910  -3.612  1.00  0.00           H  
HETATM   65  H18 UNL     1       5.985  -0.376  -2.598  1.00  0.00           H  
HETATM   66  H19 UNL     1       6.262   1.219  -1.771  1.00  0.00           H  
HETATM   67  H20 UNL     1       8.534  -0.469   0.720  1.00  0.00           H  
HETATM   68  H21 UNL     1       6.883   0.017   1.368  1.00  0.00           H  
HETATM   69  H22 UNL     1       7.792   1.103   0.337  1.00  0.00           H  
HETATM   70  H23 UNL     1       5.689  -2.219  -1.280  1.00  0.00           H  
HETATM   71  H24 UNL     1       6.971  -3.420   0.487  1.00  0.00           H  
HETATM   72  H25 UNL     1       7.187  -1.971   1.444  1.00  0.00           H  
HETATM   73  H26 UNL     1       4.697  -3.661   0.894  1.00  0.00           H  
HETATM   74  H27 UNL     1       5.594  -3.468   2.393  1.00  0.00           H  
HETATM   75  H28 UNL     1       4.381   0.213   2.362  1.00  0.00           H  
HETATM   76  H29 UNL     1       3.907  -0.763   3.778  1.00  0.00           H  
HETATM   77  H30 UNL     1       5.609  -0.738   3.244  1.00  0.00           H  
HETATM   78  H31 UNL     1       2.722  -2.734   0.854  1.00  0.00           H  
HETATM   79  H32 UNL     1       1.164  -1.534   2.517  1.00  0.00           H  
HETATM   80  H33 UNL     1       2.315  -0.209   2.647  1.00  0.00           H  
HETATM   81  H34 UNL     1       0.697  -1.055   0.239  1.00  0.00           H  
HETATM   82  H35 UNL     1       1.876   0.265   0.134  1.00  0.00           H  
HETATM   83  H36 UNL     1       1.726   1.713   2.571  1.00  0.00           H  
HETATM   84  H37 UNL     1       0.349   2.722   1.894  1.00  0.00           H  
HETATM   85  H38 UNL     1       0.146   1.579   3.340  1.00  0.00           H  
HETATM   86  H39 UNL     1      -1.377  -0.366   0.604  1.00  0.00           H  
HETATM   87  H40 UNL     1      -2.703   1.839   1.092  1.00  0.00           H  
HETATM   88  H41 UNL     1      -1.534   2.216   2.381  1.00  0.00           H  
HETATM   89  H42 UNL     1      -2.476   0.141   3.649  1.00  0.00           H  
HETATM   90  H43 UNL     1      -3.580   1.515   3.363  1.00  0.00           H  
HETATM   91  H44 UNL     1      -5.912  -0.936   2.682  1.00  0.00           H  
HETATM   92  H45 UNL     1      -4.536  -2.147   2.912  1.00  0.00           H  
HETATM   93  H46 UNL     1      -4.745  -0.758   4.003  1.00  0.00           H  
HETATM   94  H47 UNL     1      -3.446   0.223   0.118  1.00  0.00           H  
HETATM   95  H48 UNL     1      -4.408  -1.965  -0.435  1.00  0.00           H  
HETATM   96  H49 UNL     1      -5.431  -1.985   1.004  1.00  0.00           H  
HETATM   97  H50 UNL     1      -5.576  -0.059  -1.429  1.00  0.00           H  
HETATM   98  H51 UNL     1      -6.549   0.179   0.025  1.00  0.00           H  
HETATM   99  H52 UNL     1      -5.439  -2.427  -2.336  1.00  0.00           H  
HETATM  100  H53 UNL     1      -7.091  -2.819  -2.847  1.00  0.00           H  
HETATM  101  H54 UNL     1      -6.305  -3.664  -1.398  1.00  0.00           H  
HETATM  102  H55 UNL     1      -8.565  -0.687  -0.119  1.00  0.00           H  
HETATM  103  H56 UNL     1      -8.785  -3.307  -1.826  1.00  0.00           H  
HETATM  104  H57 UNL     1      -9.709  -2.959  -0.353  1.00  0.00           H  
HETATM  105  H58 UNL     1     -11.062  -2.527  -2.312  1.00  0.00           H  
HETATM  106  H59 UNL     1      -9.896  -1.217  -2.875  1.00  0.00           H  
HETATM  107  H60 UNL     1     -11.740  -2.484   0.005  1.00  0.00           H  
HETATM  108  H61 UNL     1     -10.800  -1.387   1.042  1.00  0.00           H  
HETATM  109  H62 UNL     1     -12.522  -0.977   0.479  1.00  0.00           H  
HETATM  110  H63 UNL     1     -10.496   0.941  -2.011  1.00  0.00           H  
HETATM  111  H64 UNL     1     -11.750   0.848   0.858  1.00  0.00           H  
HETATM  112  H65 UNL     1     -10.764   2.133   0.166  1.00  0.00           H  
HETATM  113  H66 UNL     1     -14.101   0.872   0.364  1.00  0.00           H  
HETATM  114  H67 UNL     1     -16.126   2.128  -0.391  1.00  0.00           H  
HETATM  115  H68 UNL     1     -15.826   4.149  -1.785  1.00  0.00           H  
HETATM  116  H69 UNL     1     -13.579   4.871  -2.391  1.00  0.00           H  
HETATM  117  H70 UNL     1     -11.226   4.543  -2.286  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    4    4
CONECT    3   51   52   53
CONECT    4    5   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8    9    9
CONECT    8   59   60   61
CONECT    9   10   62
CONECT   10   11   63   64
CONECT   11   12   65   66
CONECT   12   13   14   14
CONECT   13   67   68   69
CONECT   14   15   70
CONECT   15   16   71   72
CONECT   16   17   73   74
CONECT   17   18   19   19
CONECT   18   75   76   77
CONECT   19   20   78
CONECT   20   21   79   80
CONECT   21   22   81   82
CONECT   22   23   24   24
CONECT   23   83   84   85
CONECT   24   25   86
CONECT   25   26   87   88
CONECT   26   27   89   90
CONECT   27   28   29   29
CONECT   28   91   92   93
CONECT   29   30   94
CONECT   30   31   95   96
CONECT   31   32   97   98
CONECT   32   33   34   34
CONECT   33   99  100  101
CONECT   34   35  102
CONECT   35   36  103  104
CONECT   36   37  105  106
CONECT   37   38   39   39
CONECT   38  107  108  109
CONECT   39   40  110
CONECT   40   41  111  112
CONECT   41   42   42   46
CONECT   42   43  113
CONECT   43   44   44  114
CONECT   44   45  115
CONECT   45   46   46  116
CONECT   46   47
CONECT   47  117
END

HMDB0304080
     RDKit          3D
2-octaprenylphenol
117117  0  0  0  0  0  0  0  0999 V2000
   15.1425   -0.4474   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2413    0.7489   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6100    1.8355    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0964    0.8435   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2378    2.0193   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9201    1.6968   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1140    0.7765   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4774   -0.6339   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9237    1.2065   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.4047   -2.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6911    0.1886   -1.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8501   -0.5349   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    0.0085    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744   -1.7400   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368   -2.4453    0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287   -2.8648    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -1.8671    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635   -0.7504    2.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -1.9293    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -0.9770    1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -0.2781    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    0.6225    1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    1.7390    2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949    0.4484    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679    1.3710    1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    0.6850    2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -0.2149    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8537   -1.0651    2.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   -0.3389    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039   -1.3097    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0278   -0.5948   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9765   -1.6310   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4544   -2.7111   -1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2516   -1.5097   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2276   -2.4974   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3146   -1.7483   -2.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9223   -0.8179   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5329   -1.4043    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9379    0.5014   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500    1.3587   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7057    2.1481   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0004    1.7485   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1070    2.4421   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9953    3.5692   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7202    3.9968   -1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6108    3.2780   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3217    3.7124   -1.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9287   -1.2092   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8924   -0.9179   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1926   -0.1654   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7803    2.0089    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7754    2.8086   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5534    1.5524    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8334    0.0522   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0244    2.4491   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7829    2.8236   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3553    2.6685   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0390    1.3212    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5204   -1.2225   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2057   -1.0599   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7558   -0.8411   -2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422    2.2412   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4303   -0.5975   -2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    0.9097   -3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850   -0.3758   -2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2624    1.2187   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -0.4693    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835    0.0169    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919    1.1032    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894   -2.2190   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9714   -3.4198    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1867   -1.9705    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -3.6613    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942   -3.4685    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811    0.2128    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072   -0.7627    3.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092   -0.7382    3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -2.7340    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   -1.5342    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -0.2089    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -1.0552    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    0.2652    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    1.7127    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    2.7216    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    1.5794    3.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -0.3656    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    1.8387    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    2.2156    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    0.1408    3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    1.5145    3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120   -0.9361    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364   -2.1471    2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -0.7581    4.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464    0.2232    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -1.9645   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311   -1.9846    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -0.0591   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5493    0.1795    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392   -2.4266   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913   -2.8185   -2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -3.6640   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5645   -0.6873   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7849   -3.3072   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7090   -2.9595   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0624   -2.5273   -2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8957   -1.2171   -2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7398   -2.4839    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8002   -1.3873    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5221   -0.9770    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4958    0.9407   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7495    0.8484    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7645    2.1328    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1014    0.8721    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1264    2.1283   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8257    4.1490   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5788    4.8708   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2264    4.5431   -2.2858 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
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 42 43  1  0
 43 44  2  0
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 46 41  1  0
  1 48  1  0
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  1 50  1  0
  3 51  1  0
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  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 13 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 18 75  1  0
 18 76  1  0
 18 77  1  0
 19 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 23 83  1  0
 23 84  1  0
 23 85  1  0
 24 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 28 91  1  0
 28 92  1  0
 28 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 33 99  1  0
 33100  1  0
 33101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
 36106  1  0
 38107  1  0
 38108  1  0
 38109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 42113  1  0
 43114  1  0
 44115  1  0
 45116  1  0
 47117  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-octaenyl]phenol	ChEBI
2-all-trans-Octaprenylphenol	ChEBI
2-Octaprenyl phenol	MeSH

Chemical Formula

C₄₆H₇₀O

Average Molecular Weight

639.0474

Monoisotopic Molecular Weight

638.542666862

IUPAC Name

2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol

Traditional Name

2-octaprenylphenol

CAS Registry Number

Not Available

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\CC1=CC=CC=C1O

InChI Identifier

InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+

InChI Key

VUNQJPPPTJIREN-CMAXTTDKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenylphenols

Direct Parent

Polyprenylphenols

Alternative Parents

Substituents

Tetraterpenoid
Polyprenylphenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:40407 )
fatty alcohol (CHEBI:40407 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304080)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Secondary Metabolites: Ubiquinol Biosynthesis 2 (PathBank: SMP0122225)
Secondary Metabolites: Ubiquinol Biosynthesis (PathBank: SMP0121333)

Role

Not Available

Physical Properties

State

Not Available

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
logP	10.01	ALOGPS
logP	15.02	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	218.9 m³·mol⁻¹	ChemAxon
Polarizability	85.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	262.079	32859911
AllCCS	[M+H-H2O]+	260.861	32859911
AllCCS	[M+Na]+	263.531	32859911
AllCCS	[M+NH4]+	263.207	32859911
AllCCS	[M-H]-	252.584	32859911
AllCCS	[M+Na-2H]-	255.455	32859911
AllCCS	[M+HCOO]-	258.716	32859911
DeepCCS	[M+H]+	256.732	30932474
DeepCCS	[M-H]-	254.566	30932474
DeepCCS	[M-2H]-	287.808	30932474
DeepCCS	[M+Na]+	262.473	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	43.7757 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.63 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6324.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1198.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	521.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	613.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	394.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1786.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1598.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	123.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4020.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1479.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2167.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1484.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	857.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	303.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1051.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.2 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-octaprenylphenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	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 - 2-octaprenylphenol 10V, Positive-QTOF	splash10-000i-0424269000-322a384a3ef02212506c	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octaprenylphenol 20V, Positive-QTOF	splash10-0564-0566590000-3fdff123d279fcc4802b	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octaprenylphenol 40V, Positive-QTOF	splash10-05o1-5658490000-be2af75495c1da39f687	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octaprenylphenol 10V, Negative-QTOF	splash10-000i-0000009000-b29cd31348d5378f342a	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octaprenylphenol 20V, Negative-QTOF	splash10-000i-0000009000-14017f8ab990259592e7	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octaprenylphenol 40V, Negative-QTOF	splash10-00di-2533249000-d1ebce6dc6c557c1c33f	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octaprenylphenol 10V, Positive-QTOF	splash10-000i-1300195000-5b71ab74d3b16ccbbcc9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octaprenylphenol 20V, Positive-QTOF	splash10-004i-1213590000-777cdf2ad7e6a1da815a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octaprenylphenol 40V, Positive-QTOF	splash10-0a70-2944240000-fd950d84f0c406801d56	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octaprenylphenol 10V, Negative-QTOF	splash10-000i-0000009000-add616e319ed867b71f8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octaprenylphenol 20V, Negative-QTOF	splash10-052r-0611139000-66b5db033732fdb2b146	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octaprenylphenol 40V, Negative-QTOF	splash10-0udi-2600392000-db60efbad6bdcbb7085e	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

DB03232

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030350

KNApSAcK ID

Not Available

Chemspider ID

4444381

KEGG Compound ID

C05810

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

40407

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

Showing metabocard for 2-octaprenylphenol (HMDB0304080)

MOL for HMDB0304080 (2-octaprenylphenol)

3D MOL for HMDB0304080 (2-octaprenylphenol)

3D SDF for HMDB0304080 (2-octaprenylphenol)

3D-SDF for HMDB0304080 (2-octaprenylphenol)

PDB for HMDB0304080 (2-octaprenylphenol)

3D PDB for HMDB0304080 (2-octaprenylphenol)

SMILES for HMDB0304080 (2-octaprenylphenol)

INCHI for HMDB0304080 (2-octaprenylphenol)

Structure for HMDB0304080 (2-octaprenylphenol)

3D Structure for HMDB0304080 (2-octaprenylphenol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra