NP-MRD: Showing NP-Card for methyl (2e,4e,6e,8e,10e,12e,14e,16e,18e)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate (NP0221290)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 22:49:50 UTC

Updated at

2022-09-05 22:49:51 UTC

NP-MRD ID

NP0221290

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2e,4e,6e,8e,10e,12e,14e,16e,18e)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate

Description

8'-Apo-psi,psi-caroten-8'-oic acid methyl ester belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl (2e,4e,6e,8e,10e,12e,14e,16e,18e)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate is found in Bixa orellana. Based on a literature review very few articles have been published on 8'-Apo-psi,psi-caroten-8'-oic acid methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309062200492D          

 33 32  0  0  0  0            999 V2000
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END

     RDKit          3D

 75 74  0  0  0  0  0  0  0  0999 V2000
  -12.3755    3.5062    3.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6474    2.7387    2.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6015    2.1441    2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5139    2.3239    2.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5227    1.2601    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6607    1.1338   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3990    0.7505    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0332   -0.1448   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7388   -0.3644   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9434   -1.1254   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2393   -1.9218   -2.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -1.0234   -1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790   -1.5566   -1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879   -1.1394   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -1.5776   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -1.2035   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346   -0.4145    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -1.1891   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478   -1.0278   -1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754   -0.8733   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -0.5825   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408   -0.4894    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -0.3064   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376   -0.1257    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837    0.1948    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934    0.2325    1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198   -0.0893    2.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1750    0.7505    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6606    1.5319    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8842    1.0710   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1045   -0.1627   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1568   -1.3251   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3512   -0.2538   -2.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3877    2.9230    3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9592    3.7744    4.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7614    4.4059    2.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3433    0.6860   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5624    0.6257    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0689    2.1842   -0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5458    1.0717    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6669   -0.6034   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211    0.2668    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9098   -2.8238   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8078   -1.4429   -3.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2964   -2.4148   -3.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284   -0.3909   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330   -2.2233   -2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -0.4333   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -2.1922   -2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -1.0947    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665   -0.0394    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379    0.4384    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -1.7885   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   -1.3268   -2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -0.8744   -2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    0.1306    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -1.3891    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    0.1186    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632   -0.2064   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848   -0.1782    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309    0.3984   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5807    0.0093    3.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    0.6734    2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4738   -1.0757    2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2076    1.4467    2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8208   -0.1097    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6121    2.0732    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9709    2.5133    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8358    1.8560   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128   -1.1916    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1815   -1.6269    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552   -2.2667   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4341   -0.0321   -2.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833   -1.2021   -3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7801    0.5897   -3.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
M  END

  Mrv1652309062200492D          

 33 32  0  0  0  0            999 V2000
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O2/c1-25(2)15-11-18-28(5)20-13-22-29(6)21-12-19-26(3)16-9-10-17-27(4)23-14-24-30(7)31(32)33-8/h9-10,12-17,19-24H,11,18H2,1-8H3/b10-9+,19-12+,22-13+,23-14+,26-16+,27-17+,28-20+,29-21+,30-24+

> <INCHI_KEY>
JJVFBFRZNDECHL-ZRSCZNPVSA-N

> <FORMULA>
C31H42O2

> <MOLECULAR_WEIGHT>
446.675

> <EXACT_MASS>
446.318480592

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.74135454556901

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate

> <JCHEM_LOGP>
8.545244914333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.850687395722843

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
155.57050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate

> <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      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      26.950  14.670   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      24.640  16.004   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.410  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   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                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

View in JSmol

Synonyms

Value	Source
8'-Apo-psi,psi-caroten-8'-Oate methyl ester	Generator

Chemical Formula

C₃₁H₄₂O₂

Average Mass

446.6750 Da

Monoisotopic Mass

446.31848 Da

IUPAC Name

methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate

Traditional Name

methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C31H42O2/c1-25(2)15-11-18-28(5)20-13-22-29(6)21-12-19-26(3)16-9-10-17-27(4)23-14-24-30(7)31(32)33-8/h9-10,12-17,19-24H,11,18H2,1-8H3/b10-9+,19-12+,22-13+,23-14+,26-16+,27-17+,28-20+,29-21+,30-24+

InChI Key

JJVFBFRZNDECHL-ZRSCZNPVSA-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
Bixa orellana	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
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	8.55	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	155.57 m³·mol⁻¹	ChemAxon
Polarizability	57.74 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00023120

Chemspider ID

59700442

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13940476

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2e,4e,6e,8e,10e,12e,14e,16e,18e)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate (NP0221290)

MOL for NP0221290 (methyl (2e,4e,6e,8e,10e,12e,14e,16e,18e)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate)

3D MOL for NP0221290 (methyl (2e,4e,6e,8e,10e,12e,14e,16e,18e)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate)

3D SDF for NP0221290 (methyl (2e,4e,6e,8e,10e,12e,14e,16e,18e)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate)

3D-SDF for NP0221290 (methyl (2e,4e,6e,8e,10e,12e,14e,16e,18e)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate)

PDB for NP0221290 (methyl (2e,4e,6e,8e,10e,12e,14e,16e,18e)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate)

3D PDB for NP0221290 (methyl (2e,4e,6e,8e,10e,12e,14e,16e,18e)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate)

SMILES for NP0221290 (methyl (2e,4e,6e,8e,10e,12e,14e,16e,18e)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate)

INCHI for NP0221290 (methyl (2e,4e,6e,8e,10e,12e,14e,16e,18e)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate)

Structure for NP0221290 (methyl (2e,4e,6e,8e,10e,12e,14e,16e,18e)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate)

3D Structure for NP0221290 (methyl (2e,4e,6e,8e,10e,12e,14e,16e,18e)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate)