NP-MRD: Showing NP-Card for (2s,4s,8e,10e,12e,14e,16e,18e,20e,22e)-25-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate (NP0325198)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 05:45:51 UTC

Updated at

2022-09-12 05:45:51 UTC

NP-MRD ID

NP0325198

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4s,8e,10e,12e,14e,16e,18e,20e,22e)-25-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate

Description

(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. (2s,4s,8e,10e,12e,14e,16e,18e,20e,22e)-25-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate is found in Pittosporum tobira. Based on a literature review very few articles have been published on (2S,4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122207452D          

 60 60  0  0  1  0            999 V2000
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7204   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1044   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3298   -0.5091    0.0000 O   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  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
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 50 58  1  0  0  0  0
 58 59  1  6  0  0  0
 58 60  1  1  0  0  0
M  END

     RDKit          3D

144144  0  0  0  0  0  0  0  0999 V2000
   18.0302    2.1425   -2.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9927    1.5290   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7308    0.6884   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8218    0.0423    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8561   -0.8732   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9043   -1.5267    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9591   -2.4252   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1555   -1.7148   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3790   -0.5603   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5374    0.1494   -1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8479    1.3452   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708    1.0094    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7761    0.1225   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102   -0.0964    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6802    0.1737    2.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8182   -0.6117    1.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1801   -0.8076    2.4766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9019   -2.2732    2.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281   -3.1152    2.8680 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8941   -3.2001    1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998   -4.4098    3.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033   -0.0237    2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    1.4554    2.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    1.8126    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169    1.9110    3.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875    2.2337    2.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547    3.1492    3.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    2.1991    2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834    1.4603    1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    1.6065    1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099    2.6048    2.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    0.8233    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    1.0233    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739    0.2990   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    0.5602   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916    1.6192    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -0.1967   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9396    0.1010   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8604   -0.5250   -2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2380   -0.0423   -2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2855   -0.5047   -2.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1053   -1.6137   -3.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5987    0.0553   -2.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6500   -0.4093   -3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9765    0.1872   -2.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0861   -0.2042   -3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9528   -1.3122   -4.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3245    0.4574   -3.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7107    0.2630   -1.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9998    0.0488   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0242   -0.9676   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8136   -2.2432   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3409   -0.3532   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2494   -1.3047    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0886   -0.8542    1.8959 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.4465   -1.0766    3.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8112    0.6195    1.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2684    0.8413    0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.2547    2.3217    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9217    0.4271    0.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4365    2.5193   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5747    2.9668   -1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6771    1.2929   -2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4917    2.3955   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3169    0.9631   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3146   -0.0728   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4201    1.3847    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4197   -0.5705    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2090    0.7900    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2737   -0.2162   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4607   -1.6080   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3092   -0.7902    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4515   -2.1472    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2213   -2.9103    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   -3.2493   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5420   -2.4701   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8401   -1.2783   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6427   -1.0107    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0823    0.1367   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7959   -0.5101   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2221    0.5341   -2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    1.7962   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5980    2.0907   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5432    1.9688    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5361    0.5999    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0362    0.6795   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0281   -0.7990   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988   -0.4572    3.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946   -2.6515    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   -2.3745    3.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984   -2.6340    3.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692   -4.2903    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9162   -2.8471    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135   -2.7508    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6368   -4.9071    3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -0.3039    3.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019   -0.4571    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332    2.6371    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    0.9579    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407    2.2186    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9266    2.8370    3.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608    1.1489    4.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0629    2.1902    2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    2.9345    3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    0.7415    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    3.2743    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    2.0148    2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    3.2069    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    0.1016    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    1.8057    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -0.4726   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    2.3496   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    2.1976    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    1.1451    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -0.9558   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3353    0.9092   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -1.3326   -2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4566    0.7929   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5201   -2.5950   -3.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0502   -1.8257   -3.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7178   -1.4360   -4.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7371    0.8777   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6129   -1.2024   -3.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0359    1.0097   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3268   -1.0167   -5.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9448   -1.5653   -4.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4871   -2.2284   -3.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9647    1.0610   -3.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9788   -2.8161   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6401   -1.9940   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7340   -2.8579   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0691    0.1495   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1230   -1.1188   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6327    0.4408   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3806   -2.3889    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1458   -0.7926    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2003   -1.4923    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1984   -1.9492    3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7414    1.1651    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0432    0.9163    2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3962    2.9230    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0119    2.6429   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2777    2.6966   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3871    0.9992    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 51 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  1
 58 50  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  0
  5 71  1  0
  6 72  1  0
  6 73  1  0
  7 74  1  0
  7 75  1  0
  8 76  1  0
  8 77  1  0
  9 78  1  0
  9 79  1  0
 10 80  1  0
 10 81  1  0
 11 82  1  0
 11 83  1  0
 12 84  1  0
 12 85  1  0
 13 86  1  0
 13 87  1  0
 17 88  1  1
 18 89  1  0
 18 90  1  0
 19 91  1  1
 20 92  1  0
 20 93  1  0
 20 94  1  0
 21 95  1  0
 22 96  1  0
 22 97  1  0
 24 98  1  0
 24 99  1  0
 24100  1  0
 25101  1  0
 25102  1  0
 25103  1  0
 28104  1  0
 29105  1  0
 31106  1  0
 31107  1  0
 31108  1  0
 32109  1  0
 33110  1  0
 34111  1  0
 36112  1  0
 36113  1  0
 36114  1  0
 37115  1  0
 38116  1  0
 39117  1  0
 40118  1  0
 42119  1  0
 42120  1  0
 42121  1  0
 43122  1  0
 44123  1  0
 45124  1  0
 47125  1  0
 47126  1  0
 47127  1  0
 48128  1  0
 52129  1  0
 52130  1  0
 52131  1  0
 53132  1  0
 53133  1  0
 53134  1  0
 54135  1  0
 54136  1  0
 55137  1  6
 56138  1  0
 57139  1  0
 57140  1  0
 59141  1  0
 59142  1  0
 59143  1  0
 60144  1  0
M  END


  Mrv1652309122207452D          

 60 60  0  0  1  0            999 V2000
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7204   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1044   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3298   -0.5091    0.0000 O   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  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
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 50 58  1  0  0  0  0
 58 59  1  6  0  0  0
 58 60  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0325198

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)O[C@H](C[C@H](C)O)CC(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=C1C(C)(C)C[C@H](O)C[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C54H84O6/c1-12-13-14-15-16-17-18-19-20-21-22-33-51(58)60-48(38-46(6)55)41-53(9,10)50(57)37-35-45(5)32-26-30-43(3)28-24-23-27-42(2)29-25-31-44(4)34-36-49-52(7,8)39-47(56)40-54(49,11)59/h23-32,34-35,37,46-48,55-56,59H,12-22,33,38-41H2,1-11H3/b24-23+,29-25+,30-26+,37-35+,42-27+,43-28+,44-31+,45-32+/t36?,46-,47-,48+,54+/m0/s1

> <INCHI_KEY>
XPBKYMYRPVHTAU-MOFLAEIRSA-N

> <FORMULA>
C54H84O6

> <MOLECULAR_WEIGHT>
829.26

> <EXACT_MASS>
828.626790425

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
104.86054684917534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate

> <JCHEM_LOGP>
12.653503799000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.10636964252324

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.025880341777452

> <JCHEM_PKA_STRONGEST_BASIC>
-2.545641650847469

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
263.4288

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.208  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -17.155  -4.353   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -18.145  -6.067   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -22.673  -5.390   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -20.728  -0.950   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -19.282  -0.950   0.000  0.00  0.00           O+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   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   58                                                  
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   50   59   60                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

View in JSmol

Synonyms

Value	Source
(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-Dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoic acid	Generator

Chemical Formula

C₅₄H₈₄O₆

Average Mass

829.2600 Da

Monoisotopic Mass

828.62679 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](C[C@H](C)O)CC(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=C1C(C)(C)C[C@H](O)C[C@@]1(C)O

InChI Identifier

InChI=1S/C54H84O6/c1-12-13-14-15-16-17-18-19-20-21-22-33-51(58)60-48(38-46(6)55)41-53(9,10)50(57)37-35-45(5)32-26-30-43(3)28-24-23-27-42(2)29-25-31-44(4)34-36-49-52(7,8)39-47(56)40-54(49,11)59/h23-32,34-35,37,46-48,55-56,59H,12-22,33,38-41H2,1-11H3/b24-23+,29-25+,30-26+,37-35+,42-27+,43-28+,44-31+,45-32+/t36?,46-,47-,48+,54+/m0/s1

InChI Key

XPBKYMYRPVHTAU-MOFLAEIRSA-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
Pittosporum tobira	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Fatty alcohol ester
Fatty alcohol
Fatty acid ester
Fatty acyl
Acryloyl-group
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	12.65	ChemAxon
pKa (Strongest Acidic)	14.03	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	263.43 m³·mol⁻¹	ChemAxon
Polarizability	104.86 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

163030250

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,4s,8e,10e,12e,14e,16e,18e,20e,22e)-25-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate (NP0325198)

MOL for NP0325198 ((2s,4s,8e,10e,12e,14e,16e,18e,20e,22e)-25-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)

3D MOL for NP0325198 ((2s,4s,8e,10e,12e,14e,16e,18e,20e,22e)-25-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)

3D SDF for NP0325198 ((2s,4s,8e,10e,12e,14e,16e,18e,20e,22e)-25-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)

3D-SDF for NP0325198 ((2s,4s,8e,10e,12e,14e,16e,18e,20e,22e)-25-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)

PDB for NP0325198 ((2s,4s,8e,10e,12e,14e,16e,18e,20e,22e)-25-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)

3D PDB for NP0325198 ((2s,4s,8e,10e,12e,14e,16e,18e,20e,22e)-25-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)

SMILES for NP0325198 ((2s,4s,8e,10e,12e,14e,16e,18e,20e,22e)-25-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)

INCHI for NP0325198 ((2s,4s,8e,10e,12e,14e,16e,18e,20e,22e)-25-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)

Structure for NP0325198 ((2s,4s,8e,10e,12e,14e,16e,18e,20e,22e)-25-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)

3D Structure for NP0325198 ((2s,4s,8e,10e,12e,14e,16e,18e,20e,22e)-25-[(2r,4s)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)