NP-MRD: Showing NP-Card for 3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate (NP0223595)

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Record Information

Version

2.0

Created at

2022-09-06 01:44:09 UTC

Updated at

2022-09-06 01:44:09 UTC

NP-MRD ID

NP0223595

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate

Description

3-[3-Hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate is found in Iris tectorum. 3-[3-Hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171521152D          

 49 49  0  0  0  0            999 V2000
   -7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -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
   -5.7158   -7.4250    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
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    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
    3.5724   -6.1875    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
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    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
    7.2427   -6.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124   -7.7877    0.0000 O   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
    6.1031   -8.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -8.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656   -8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273   -9.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518   -9.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2391   -8.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2890  -10.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135  -10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5507  -10.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1634  -11.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3752  -10.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124  -11.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6369  -11.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0740  -12.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8985  -12.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6867  -12.9357    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
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

123123  0  0  0  0  0  0  0  0999 V2000
   13.0885    1.2807    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9096    2.4726   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3403    2.3375   -1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    1.3064   -2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7592   -0.0343   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8817   -0.8265   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4115   -0.4911   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111   -1.5229   -1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2650   -1.4266   -2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849   -1.3229   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965   -0.0156   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652   -0.0435    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494   -0.4067    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    0.4444    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    1.4154   -0.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    0.0880    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    0.7152   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   -0.0474   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636    0.0975    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -0.5539    1.8496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6881   -2.0076    1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -2.8485    2.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273   -4.3499    2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -2.5552    3.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -1.4338    3.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915   -2.5826    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -2.0266    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -0.9910    2.1200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6461   -1.7702    3.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538   -0.4698    2.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    0.0877    1.7819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0891    1.1193    2.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.6900    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903    1.3291    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842    1.9277   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978    1.6111   -1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9706    2.4021   -3.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869    0.5504   -1.6612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7945   -0.3362   -0.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3242    1.1135   -1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2187   -0.0443   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0385   -0.3188   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8512   -1.6037   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2014    0.5256    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6158    1.0465    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0535    1.8604   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1187    1.5317   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9755    0.3520   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5066    2.4112   -2.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7978    0.5248    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4519    1.6799    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1284    0.7675    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3771    3.4029    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7982    2.7090   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4283    2.0423   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2168    3.3101   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8866    1.3371   -3.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5228    1.6703   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8129   -0.4063   -1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1299   -1.8139   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9281   -2.5419   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0833   -0.4683   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9011    0.7083   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    0.9551    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -0.7403    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6217   -0.5182    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0643    0.6487   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.0799   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.4795   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    1.2085    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -0.1675    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -0.4136    2.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -4.8588    2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -4.6795    2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5996   -3.3834    3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -3.6749    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -2.2550   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1087    1.2256    3.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233   -0.0250   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7347    2.2337    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028    0.7133    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    2.7757   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    2.9137   -3.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923    3.1584   -2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3465    1.7586   -3.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739   -0.0057   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5485   -0.3949   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4377    1.8656   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5200    1.5395   -2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1840   -0.7620   -2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4934   -1.7413    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35101  1  0
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 23 82  1  0
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 24 85  1  0
M  END


  Mrv1533004171521152D          

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   10.8124  -11.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6369  -11.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8985  -12.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6867  -12.9357    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
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 31  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223595

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC=CCCCCCCCC(=O)OCCCC1C(CCC(C)(O)C1(C)CCC=C(C)C(O)CC=C(C)CCC=C(C)C)=C(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H74O5/c1-9-10-11-12-13-14-15-16-17-18-19-27-42(47)49-33-22-26-40-39(38(6)34-45)30-32-44(8,48)43(40,7)31-21-25-37(5)41(46)29-28-36(4)24-20-23-35(2)3/h12-13,23,25,28,34,40-41,46,48H,9-11,14-22,24,26-27,29-33H2,1-8H3

> <INCHI_KEY>
MPHZATYEHALXRU-UHFFFAOYSA-N

> <FORMULA>
C44H74O5

> <MOLECULAR_WEIGHT>
683.071

> <EXACT_MASS>
682.553625483

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
87.34413068600078

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate

> <ALOGPS_LOGP>
8.89

> <JCHEM_LOGP>
11.064494189333335

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.18181722852016

> <JCHEM_PKA_STRONGEST_BASIC>
-0.25246013468255313

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
211.96540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-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     -14.670 -13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003 -13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667 -15.400   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003 -11.550   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      13.520 -12.823   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.530 -14.537   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.392 -15.220   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.946 -15.220   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.763 -16.526   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.302 -16.472   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.118 -17.778   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.395 -19.138   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.657 -17.724   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.380 -16.364   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.473 -19.030   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.012 -18.976   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.828 -20.282   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.105 -21.642   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.367 -20.229   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.183 -21.535   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.722 -21.481   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.538 -22.787   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.077 -22.733   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.815 -24.147   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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   31                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   20   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

View in JSmol

Synonyms

Value	Source
3-[3-Hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoic acid	Generator

Chemical Formula

C₄₄H₇₄O₅

Average Mass

683.0710 Da

Monoisotopic Mass

682.55363 Da

IUPAC Name

3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate

Traditional Name

3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCC=CCCCCCCCC(=O)OCCCC1C(CCC(C)(O)C1(C)CCC=C(C)C(O)CC=C(C)CCC=C(C)C)=C(C)C=O

InChI Identifier

InChI=1S/C44H74O5/c1-9-10-11-12-13-14-15-16-17-18-19-27-42(47)49-33-22-26-40-39(38(6)34-45)30-32-44(8,48)43(40,7)31-21-25-37(5)41(46)29-28-36(4)24-20-23-35(2)3/h12-13,23,25,28,34,40-41,46,48H,9-11,14-22,24,26-27,29-33H2,1-8H3

InChI Key

MPHZATYEHALXRU-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
Iris tectorum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Fatty alcohol
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Enal
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Aldehyde
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	8.89	ALOGPS
logP	11.06	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	18.18	ChemAxon
pKa (Strongest Basic)	-0.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	211.97 m³·mol⁻¹	ChemAxon
Polarizability	87.34 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

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 3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate (NP0223595)

MOL for NP0223595 (3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate)

3D MOL for NP0223595 (3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate)

3D SDF for NP0223595 (3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate)

3D-SDF for NP0223595 (3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate)

PDB for NP0223595 (3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate)

3D PDB for NP0223595 (3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate)

SMILES for NP0223595 (3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate)

INCHI for NP0223595 (3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate)

Structure for NP0223595 (3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate)

3D Structure for NP0223595 (3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradec-9-enoate)