NP-MRD: Showing NP-Card for 6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one (NP0316561)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 15:50:08 UTC

Updated at

2022-09-11 15:50:08 UTC

NP-MRD ID

NP0316561

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one

Description

Bombiprenone belongs to the class of organic compounds known as tetraterpenoids. These are terpenoid molecules containing 10 consecutively linked isoprene units. 6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one is found in Nicotiana tabacum. Bombiprenone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161503192D          

 44 43  0  0  0  0            999 V2000
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 30 37  1  0  0  0  0
 26 38  1  0  0  0  0
 22 39  1  0  0  0  0
 18 40  1  0  0  0  0
 14 41  1  0  0  0  0
 10 42  1  0  0  0  0
  6 43  1  0  0  0  0
  2 44  1  0  0  0  0
M  END

     RDKit          3D

114113  0  0  0  0  0  0  0  0999 V2000
  -13.2931    1.0056    2.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0409    0.2070    2.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9536    0.7010    2.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1395   -1.2240    2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7840   -1.8696    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0008   -1.2300    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5863   -1.9199   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8873   -3.3713   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8089   -1.2171   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4412   -1.8414   -1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6247   -1.8224   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -1.1203   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207   -0.3148   -1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -1.1306    1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -1.6533    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -0.8382    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -1.2224   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -2.6284   -1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -0.2829   -1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    1.0780   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346    2.0510   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    3.1525   -2.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    3.3962   -2.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    4.1014   -3.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    3.7495   -3.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    3.7126   -2.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    4.0304   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    4.6067   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    3.8310   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807    2.8525    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    2.7531    1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    1.6072    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    0.4221    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219    1.4114    2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4038    1.0121    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7390    0.7849    1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3966   -0.3470    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7345   -0.3628    2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8754   -1.5078    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6327   -1.9401   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0191   -2.2882   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4110   -3.5551   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5075   -4.6144   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8249   -3.9004    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8539    0.6345    3.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9118    0.9629    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9992    2.0651    2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7022   -1.7521    2.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7710   -1.3729    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8724   -2.9494    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2501   -1.7710    2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7588   -0.1873    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9891   -3.5319   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4235   -3.8888    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4902   -3.7111   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7483   -0.1480   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3300   -1.3624   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6399   -2.9208   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9046   -1.4438   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9526   -2.3861    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924    0.4509   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9466    0.2032   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031   -0.9155   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681   -0.1184    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2306   -1.7904    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -2.7262    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -1.6140    2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519    0.2113    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -2.8545   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -2.8526   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -3.3171   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -0.2258   -2.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -0.6839   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    1.4541   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.9706   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    1.8236   -2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    3.4398   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    2.5908   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479    4.4036   -2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    5.1777   -3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    3.9978   -4.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    4.4329   -4.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    2.7201   -4.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    3.3037   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002    5.3101   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    3.8269    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    5.2064    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    3.4040   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    4.7832    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051    1.8583    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    3.2274    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    3.6408    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    0.6508   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748   -0.4859    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    0.1487    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171    0.6236    2.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8188    2.3072    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0503    0.1687    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    1.8989    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1842    1.6473    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5555    0.1835    3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5044    0.2082    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0437   -1.3873    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8145   -1.5150    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9288   -2.3697    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5783   -1.1128   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0997   -2.7832   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7217   -1.5513    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5372   -4.6446   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931   -5.5984   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2261   -4.4637   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4235   -3.5301   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9975   -4.9671    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1225   -3.2674    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 42  1  0
 42 44  1  0
 42 41  2  3
 41 40  1  0
 40 39  1  0
 39 37  1  0
 37 38  1  0
 37 36  2  0
 36 35  1  0
 35 34  1  0
 34 32  1  0
 32 33  1  0
 32 31  2  0
 31 30  1  0
 30 29  1  0
 29 27  1  0
 27 28  1  0
 27 26  2  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  1  0
 22 21  2  0
 21 20  1  0
 20 19  1  0
 19 17  1  0
 17 18  1  0
 17 16  2  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
 12 13  1  0
 12 11  2  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 43109  1  0
 43110  1  0
 43111  1  0
 44112  1  0
 44113  1  0
 44114  1  0
 41108  1  0
 40106  1  0
 40107  1  0
 39104  1  0
 39105  1  0
 38101  1  0
 38102  1  0
 38103  1  0
 36100  1  0
 35 98  1  0
 35 99  1  0
 34 96  1  0
 34 97  1  0
 33 93  1  0
 33 94  1  0
 33 95  1  0
 31 92  1  0
 30 90  1  0
 30 91  1  0
 29 88  1  0
 29 89  1  0
 28 85  1  0
 28 86  1  0
 28 87  1  0
 26 84  1  0
 25 82  1  0
 25 83  1  0
 24 80  1  0
 24 81  1  0
 23 77  1  0
 23 78  1  0
 23 79  1  0
 21 76  1  0
 20 74  1  0
 20 75  1  0
 19 72  1  0
 19 73  1  0
 18 69  1  0
 18 70  1  0
 18 71  1  0
 16 68  1  0
 15 66  1  0
 15 67  1  0
 14 64  1  0
 14 65  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 11 60  1  0
 10 58  1  0
 10 59  1  0
  9 56  1  0
  9 57  1  0
  8 53  1  0
  8 54  1  0
  8 55  1  0
  6 52  1  0
  5 50  1  0
  5 51  1  0
  4 48  1  0
  4 49  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
M  END


  Mrv1533004161503192D          

 44 43  0  0  0  0            999 V2000
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 30 37  1  0  0  0  0
 26 38  1  0  0  0  0
 22 39  1  0  0  0  0
 18 40  1  0  0  0  0
 14 41  1  0  0  0  0
 10 42  1  0  0  0  0
  6 43  1  0  0  0  0
  2 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316561

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H70O/c1-35(2)19-11-20-36(3)21-12-22-37(4)23-13-24-38(5)25-14-26-39(6)27-15-28-40(7)29-16-30-41(8)31-17-32-42(9)33-18-34-43(10)44/h19,21,23,25,27,29,31,33H,11-18,20,22,24,26,28,30,32,34H2,1-10H3

> <INCHI_KEY>
RPUKUBKVRRNJDI-UHFFFAOYSA-N

> <FORMULA>
C43H70O

> <MOLECULAR_WEIGHT>
603.032

> <EXACT_MASS>
602.542666874

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
79.35712471392765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one

> <ALOGPS_LOGP>
9.61

> <JCHEM_LOGP>
13.639961190333334

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.598762051814717

> <JCHEM_PKA_STRONGEST_BASIC>
-7.2778271430393975

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
206.64150000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.000  -5.335   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.310  -4.001   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.550   4.001   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.170   6.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.410  12.003   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.030  14.670   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.650  17.338   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   43                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   41                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   40                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   39                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   30                                                            
CONECT   38   26                                                            
CONECT   39   22                                                            
CONECT   40   18                                                            
CONECT   41   14                                                            
CONECT   42   10                                                            
CONECT   43    6                                                            
CONECT   44    2                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₇₀O

Average Mass

603.0320 Da

Monoisotopic Mass

602.54267 Da

IUPAC Name

6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one

Traditional Name

6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=O

InChI Identifier

InChI=1S/C43H70O/c1-35(2)19-11-20-36(3)21-12-22-37(4)23-13-24-38(5)25-14-26-39(6)27-15-28-40(7)29-16-30-41(8)31-17-32-42(9)33-18-34-43(10)44/h19,21,23,25,27,29,31,33H,11-18,20,22,24,26,28,30,32,34H2,1-10H3

InChI Key

RPUKUBKVRRNJDI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nicotiana tabacum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetraterpenoids. These are terpenoid molecules containing 10 consecutively linked isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Tetraterpenoids

Alternative Parents

Substituents

Tetraterpenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	9.61	ALOGPS
logP	13.64	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	19.6	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	206.64 m³·mol⁻¹	ChemAxon
Polarizability	79.36 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54279504

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one (NP0316561)

MOL for NP0316561 (6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one)

3D MOL for NP0316561 (6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one)

3D SDF for NP0316561 (6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one)

3D-SDF for NP0316561 (6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one)

PDB for NP0316561 (6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one)

3D PDB for NP0316561 (6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one)

SMILES for NP0316561 (6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one)

INCHI for NP0316561 (6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one)

Structure for NP0316561 (6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one)

3D Structure for NP0316561 (6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one)