NP-MRD: Showing NP-Card for (4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl (9z,12z)-octadeca-9,12-dienoate (NP0226500)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 05:33:24 UTC

Updated at

2022-09-06 05:33:24 UTC

NP-MRD ID

NP0226500

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl (9z,12z)-octadeca-9,12-dienoate

Description

(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl (9z,12z)-octadeca-9,12-dienoate is found in Sarcoscypha coccinea.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062207332D          

 61 61  0  0  0  0            999 V2000
  -10.0026  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -21.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -20.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849  -21.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599  -20.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -22.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9623  -20.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876  -20.9409    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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 53 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END

     RDKit          3D

145145  0  0  0  0  0  0  0  0999 V2000
   -3.0112    5.5322    5.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    5.8973    4.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034    5.1291    5.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180    3.6790    4.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    2.8351    5.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    1.3995    5.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    0.5122    4.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    0.6853    4.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -0.0954    5.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176   -1.0834    5.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352   -1.6706    3.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5877   -3.1605    3.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937   -3.3865    4.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -3.0829    3.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -4.0488    2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -3.8388    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859   -5.0132    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -6.2954    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -7.2423    0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -6.4899    1.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -7.6511    2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -8.8048    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -8.1723    3.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -7.5063    2.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948   -8.2061    3.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -6.5572    2.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -6.2450    2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -5.2211    1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -4.3688    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007   -4.8730    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206   -3.8386    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7377   -3.2678   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5103   -2.2384   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323   -1.5267   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3054   -1.5379   -2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554   -0.5499   -2.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0835    0.2804   -3.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0867    1.1603   -4.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566    1.3553   -3.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542    1.9969   -5.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    2.7737   -5.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069    3.7037   -6.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006    4.2215   -6.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    5.1806   -7.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    5.8539   -8.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    5.4069   -6.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015    5.6440   -5.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    4.8418   -4.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    5.0921   -4.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    6.6402   -4.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    4.4459   -3.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    4.8207   -2.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741    4.3046   -1.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637    5.0264   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113    6.2289   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5631    4.5429    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2597    3.0586    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831    2.3243   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760    3.2118   -2.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    2.2525   -3.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646    3.7868   -2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639    6.4913    6.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944    5.0151    5.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    5.0262    6.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    5.9299    3.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    6.9780    5.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529    5.6701    4.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    5.3322    6.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    3.4302    3.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    3.3521    5.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902    3.0467    6.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    3.0904    5.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    1.1562    5.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -0.5294    4.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795    1.7270    4.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    0.3041    3.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900    0.2912    6.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422   -1.5598    5.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   -1.2135    2.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988   -1.6388    3.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2624   -3.5723    4.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712   -3.6229    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   -4.4713    4.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987   -2.7662    5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475   -3.2722    3.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -2.0219    3.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058   -3.8767    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -5.1216    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -2.9402    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -3.7407    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -4.8975   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -4.9701   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -8.4195    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -9.6490    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -9.0743    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -7.3925    4.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -8.6589    2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -8.9961    4.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -6.0075    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -6.7544    2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345   -3.2881    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -4.5005    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -4.5336   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399   -5.3663    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7353   -3.4668   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459   -3.6734    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -0.4307   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -1.7497   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517   -1.8504   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180   -1.8374   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   -0.4899   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    0.1838   -4.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940    0.9182   -2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    0.9073   -4.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502    2.4650   -3.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2126    2.0116   -5.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796    2.5331   -5.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5806    3.9418   -7.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    3.7503   -5.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    6.9141   -7.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    5.9325   -9.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3803    5.3138   -8.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    5.9218   -7.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837    6.5950   -6.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    3.7753   -4.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430    6.5768   -5.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    6.9086   -3.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    7.1741   -4.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881    3.4848   -4.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347    5.7791   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    6.9685   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750    6.7408    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    5.9367   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683    4.7213   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    5.0645    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0295    2.6420    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    3.0329    0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2197    1.7813   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699    1.5333   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174    1.3897   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298    2.6800   -4.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    1.7638   -3.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550    3.3513   -3.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3240    4.8767   -2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1532    3.3520   -1.9855 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 59 53  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  2 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  5 71  1  0
  5 72  1  0
  6 73  1  0
  7 74  1  0
  8 75  1  0
  8 76  1  0
  9 77  1  0
 10 78  1  0
 11 79  1  0
 11 80  1  0
 12 81  1  0
 12 82  1  0
 13 83  1  0
 13 84  1  0
 14 85  1  0
 14 86  1  0
 15 87  1  0
 15 88  1  0
 16 89  1  0
 16 90  1  0
 17 91  1  0
 17 92  1  0
 22 93  1  0
 22 94  1  0
 22 95  1  0
 23 96  1  0
 23 97  1  0
 23 98  1  0
 26 99  1  0
 27100  1  0
 29101  1  0
 29102  1  0
 29103  1  0
 30104  1  0
 31105  1  0
 32106  1  0
 34107  1  0
 34108  1  0
 34109  1  0
 35110  1  0
 36111  1  0
 37112  1  0
 39113  1  0
 39114  1  0
 39115  1  0
 40116  1  0
 41117  1  0
 42118  1  0
 43119  1  0
 45120  1  0
 45121  1  0
 45122  1  0
 46123  1  0
 47124  1  0
 48125  1  0
 50126  1  0
 50127  1  0
 50128  1  0
 51129  1  0
 52130  1  0
 55131  1  0
 55132  1  0
 55133  1  0
 56134  1  0
 56135  1  0
 57136  1  0
 57137  1  0
 58138  1  0
 58139  1  0
 60140  1  0
 60141  1  0
 60142  1  0
 61143  1  0
 61144  1  0
 61145  1  0
M  END


  Mrv1652309062207332D          

 61 61  0  0  0  0            999 V2000
  -10.0026  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -21.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -20.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849  -21.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599  -20.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -22.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9623  -20.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876  -20.9409    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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 53 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226500

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C58H84O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42-56(60)61-58(10,11)55(59)46-44-52(6)40-31-38-50(4)37-29-35-48(2)33-27-28-34-49(3)36-30-39-51(5)43-45-54-53(7)41-32-47-57(54,8)9/h16-17,19-20,27-31,33-40,43-46H,12-15,18,21-26,32,41-42,47H2,1-11H3/b17-16-,20-19-,28-27+,35-29+,36-30+,38-31+,45-43+,46-44+,48-33+,49-34+,50-37+,51-39+,52-40+

> <INCHI_KEY>
FIAJLFFCWGLUBZ-LGTLOBPPSA-N

> <FORMULA>
C58H84O3

> <MOLECULAR_WEIGHT>
829.307

> <EXACT_MASS>
828.642046565

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
108.39353617604043

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_LOGP>
17.03521676333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.538029343835176

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
282.3541

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -18.672 -29.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -20.005 -30.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.005 -31.570   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.339 -32.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.339 -33.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -22.673 -34.650   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.673 -36.190   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.339 -36.960   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -21.339 -38.500   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -20.005 -39.270   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.672 -38.500   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.338 -39.270   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.004 -38.500   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.670 -39.270   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337 -38.500   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003 -39.270   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669 -38.500   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336 -39.270   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.336 -40.810   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -8.002 -38.500   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.668 -39.270   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.438 -40.604   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.898 -37.936   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335 -40.040   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335 -41.580   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001 -39.270   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667 -40.040   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334 -39.270   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334 -37.730   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000 -40.040   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -39.270   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667 -40.040   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001 -39.270   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001 -37.730   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335 -40.040   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668 -39.270   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002 -40.040   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336 -39.270   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336 -37.730   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669 -40.040   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003 -39.270   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.337 -40.040   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.670 -39.270   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.004 -40.040   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.004 -41.580   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.338 -39.270   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.672 -40.040   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.005 -39.270   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.339 -40.040   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.339 -41.580   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.673 -39.270   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.673 -37.730   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.006 -36.960   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.006 -35.420   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.673 -34.650   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.340 -34.650   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.674 -35.420   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      26.674 -36.960   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      25.340 -37.730   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.063 -39.090   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      24.617 -39.090   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   59                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   53   60   61                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₈₄O₃

Average Mass

829.3070 Da

Monoisotopic Mass

828.64205 Da

IUPAC Name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl (9Z,12Z)-octadeca-9,12-dienoate

Traditional Name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl (9Z,12Z)-octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C58H84O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42-56(60)61-58(10,11)55(59)46-44-52(6)40-31-38-50(4)37-29-35-48(2)33-27-28-34-49(3)36-30-39-51(5)43-45-54-53(7)41-32-47-57(54,8)9/h16-17,19-20,27-31,33-40,43-46H,12-15,18,21-26,32,41-42,47H2,1-11H3/b17-16-,20-19-,28-27+,35-29+,36-30+,38-31+,45-43+,46-44+,48-33+,49-34+,50-37+,51-39+,52-40+

InChI Key

FIAJLFFCWGLUBZ-LGTLOBPPSA-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
Sarcoscypha coccinea	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	17.04	ChemAxon
pKa (Strongest Basic)	-5.5	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	29	ChemAxon
Refractivity	282.35 m³·mol⁻¹	ChemAxon
Polarizability	108.39 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl (9z,12z)-octadeca-9,12-dienoate (NP0226500)

MOL for NP0226500 ((4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl (9z,12z)-octadeca-9,12-dienoate)

3D MOL for NP0226500 ((4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl (9z,12z)-octadeca-9,12-dienoate)

3D SDF for NP0226500 ((4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl (9z,12z)-octadeca-9,12-dienoate)

3D-SDF for NP0226500 ((4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl (9z,12z)-octadeca-9,12-dienoate)

PDB for NP0226500 ((4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl (9z,12z)-octadeca-9,12-dienoate)

3D PDB for NP0226500 ((4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl (9z,12z)-octadeca-9,12-dienoate)

SMILES for NP0226500 ((4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl (9z,12z)-octadeca-9,12-dienoate)

INCHI for NP0226500 ((4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl (9z,12z)-octadeca-9,12-dienoate)

Structure for NP0226500 ((4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl (9z,12z)-octadeca-9,12-dienoate)

3D Structure for NP0226500 ((4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl (9z,12z)-octadeca-9,12-dienoate)