NP-MRD: Showing NP-Card for 4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl hexadec-9-enoate (NP0148457)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 04:12:30 UTC

Updated at

2022-09-02 04:12:30 UTC

NP-MRD ID

NP0148457

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl hexadec-9-enoate

Description

4,4,6A,6b,8a,11,11,14b-octamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadec-9-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl hexadec-9-enoate is found in Tagetes erecta. 4,4,6A,6b,8a,11,11,14b-octamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadec-9-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171522422D          

 49 53  0  0  0  0            999 V2000
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    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
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0005  -13.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5308  -14.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5249  -14.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5654  -13.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1781  -12.4038    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  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  1  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  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  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
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 27 45  1  0  0  0  0
 33 45  1  0  0  0  0
 45 46  1  0  0  0  0
 24 47  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

125129  0  0  0  0  0  0  0  0999 V2000
   13.5693    4.0223    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2720    2.6118    1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8844    2.2710    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5038    0.8910    1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   -0.1114    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0605   -1.4815    1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8272   -2.0161    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9016   -1.6783   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6354   -0.5372   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4387    0.2961   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0846   -0.2184   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261   -1.3216   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -1.6264   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -2.0429   -1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -2.3650   -1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -1.1857   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -0.0289   -1.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -1.3376   -1.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -0.3004   -1.4245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7725   -0.3844   -2.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   -0.5817   -2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224    0.3258   -0.9465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3268    1.7099   -1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586    0.1822   -0.7266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8092    1.4365   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    2.6088   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815    1.2702   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8315    0.4730   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3182    0.2612   -0.2716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0184    1.5677   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3984    1.6495    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3511    1.7194   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6742    2.9478    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8746    0.4890    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2988   -0.8182    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8182   -0.8394    0.5762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4888   -2.1629   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1040   -0.9542    1.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525   -1.2182    1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713   -0.0897    0.8833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9120    1.0485    1.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860   -0.4838    0.4990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4522   -2.0130    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983   -0.1067    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -0.4895    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930    0.1642    0.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3783   -0.4737   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.1708    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -1.9512    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6557    4.1149    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3167    4.7096    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9293    4.2278    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3781    2.6116    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0352    1.9606    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7958    2.2623   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1325    3.0215    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6708    0.8375    2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4622    0.6826    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6040    0.0426   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4762    0.0601    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9256   -2.2126    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0749   -1.5771    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6111   -3.0834    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154   -2.5156   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5941   -0.9489   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5312    0.1418   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4884    0.8270    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5304    1.2167   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354    0.6371   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832   -0.4888   -1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -2.2836   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218   -1.1123    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914   -0.7243    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190   -2.5006    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066   -1.2840   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184   -2.9771   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -2.6299   -2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -3.2091   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    0.6289   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380   -1.2776   -3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    0.4671   -3.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -1.6104   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307   -0.2008   -2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834    2.4986   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.7367   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    1.9453   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856   -0.5732   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7807    1.8172   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4263   -0.1007   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4002    2.2776    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9788    2.0724   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9595    2.5523   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2623    0.8008   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3604    1.9756   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2702    2.9056    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1168    3.7735    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7367    3.2025    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6672    0.6726    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9961    0.3764    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7241   -1.2252   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5849   -1.5680    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5722   -2.0637   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114   -2.4393   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3722   -2.9968    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5107   -1.8753    2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3072   -0.1391    2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1751   -1.2492    2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5970   -2.1918    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838    0.7064    2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565    1.9586    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9817    1.3253    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -2.3124    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983   -2.5020    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215   -2.3430   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    0.9731    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448   -0.7412    2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -0.1237    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -1.5952    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    1.2216    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006    1.0541    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171    0.5928    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -0.5456    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677   -2.5685   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -2.3127   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -2.0847    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 46  1  0
 46 45  1  0
 45 44  1  0
 44 42  1  0
 42 43  1  6
 42 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  1
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 19  1  0
 24 22  1  0
 40 28  1  0
 40 42  1  0
 36 29  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 19 79  1  1
 20 80  1  0
 20 81  1  0
 21 82  1  0
 21 83  1  0
 23 84  1  0
 23 85  1  0
 23 86  1  0
 46119  1  1
 45117  1  0
 45118  1  0
 44115  1  0
 44116  1  0
 43112  1  0
 43113  1  0
 43114  1  0
 24 87  1  6
 27 88  1  0
 29 89  1  6
 30 90  1  0
 30 91  1  0
 32 92  1  0
 32 93  1  0
 32 94  1  0
 33 95  1  0
 33 96  1  0
 33 97  1  0
 34 98  1  0
 34 99  1  0
 35100  1  0
 35101  1  0
 37102  1  0
 37103  1  0
 37104  1  0
 38105  1  0
 38106  1  0
 39107  1  0
 39108  1  0
 41109  1  0
 41110  1  0
 41111  1  0
 48120  1  0
 48121  1  0
 48122  1  0
 49123  1  0
 49124  1  0
 49125  1  0
M  END


  Mrv1533004171522422D          

 49 53  0  0  0  0            999 V2000
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    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
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0005  -13.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5308  -14.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5249  -14.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5654  -13.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1781  -12.4038    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  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  1  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  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  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
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 27 45  1  0  0  0  0
 33 45  1  0  0  0  0
 45 46  1  0  0  0  0
 24 47  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148457

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C)CCC4(C)CCC32C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H76O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(48)49-38-25-26-44(7)37(42(38,4)5)24-27-46(9)40(44)36(47)32-34-35-33-41(2,3)28-29-43(35,6)30-31-45(34,46)8/h15-16,32,35,37-38,40H,10-14,17-31,33H2,1-9H3

> <INCHI_KEY>
MLHNFRNYBFWBAQ-UHFFFAOYSA-N

> <FORMULA>
C46H76O3

> <MOLECULAR_WEIGHT>
677.111

> <EXACT_MASS>
676.579446307

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
86.97793620437058

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadec-9-enoate

> <ALOGPS_LOGP>
10.40

> <JCHEM_LOGP>
13.398767683000003

> <ALOGPS_LOGS>
-7.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0941166797508455

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
207.2593

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl hexadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.004 -23.100   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      17.338 -20.790   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.673 -22.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005 -25.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.339 -26.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.673 -25.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.673 -26.950   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      24.006 -21.560   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.341 -26.180   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.868 -24.733   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.858 -26.447   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.341 -27.720   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.007 -28.490   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.674 -29.260   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.006 -27.720   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.380 -27.587   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.855 -24.406   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.132 -23.154   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   47                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   29                                             
CONECT   23   22                                                            
CONECT   24   22   25   47                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   45                                             
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   45                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   34   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   27   33   46                                             
CONECT   46   45                                                            
CONECT   47   24   19   48   49                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
4,4,6a,6b,8a,11,11,14b-Octamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadec-9-enoic acid	Generator

Chemical Formula

C₄₆H₇₆O₃

Average Mass

677.1110 Da

Monoisotopic Mass

676.57945 Da

IUPAC Name

4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadec-9-enoate

Traditional Name

4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl hexadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C)CCC4(C)CCC32C)C1(C)C

InChI Identifier

InChI=1S/C46H76O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(48)49-38-25-26-44(7)37(42(38,4)5)24-27-46(9)40(44)36(47)32-34-35-33-41(2,3)28-29-43(35,6)30-31-45(34,46)8/h15-16,32,35,37-38,40H,10-14,17-31,33H2,1-9H3

InChI Key

MLHNFRNYBFWBAQ-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
African marigold	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclohexenone
Fatty acid ester
Fatty acyl
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	10.4	ALOGPS
logP	13.4	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	207.26 m³·mol⁻¹	ChemAxon
Polarizability	86.98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl hexadec-9-enoate (NP0148457)

MOL for NP0148457 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl hexadec-9-enoate)

3D MOL for NP0148457 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl hexadec-9-enoate)

3D SDF for NP0148457 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl hexadec-9-enoate)

3D-SDF for NP0148457 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl hexadec-9-enoate)

PDB for NP0148457 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl hexadec-9-enoate)

3D PDB for NP0148457 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl hexadec-9-enoate)

SMILES for NP0148457 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl hexadec-9-enoate)

INCHI for NP0148457 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl hexadec-9-enoate)

Structure for NP0148457 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl hexadec-9-enoate)

3D Structure for NP0148457 (4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl hexadec-9-enoate)