NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate (NP0211125)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 09:15:09 UTC

Updated at

2022-09-05 09:15:09 UTC

NP-MRD ID

NP0211125

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate

Description

Oh-chlorobactene glucoside laurate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [(2r,3s,4s,5r,6s)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate was first documented in 2004 (PMID: 15115301). Based on a literature review very few articles have been published on Oh-chlorobactene glucoside laurate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052211152D          

 65 66  0  0  1  0            999 V2000
  -13.5749  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605  -25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -24.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -25.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -25.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579  -25.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -25.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289  -25.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270  -26.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020  -25.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -27.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -27.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -23.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -23.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -26.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289  -27.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -27.2250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579  -28.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -26.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868  -27.2250    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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 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
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 51 58  1  0  0  0  0
 58 59  1  0  0  0  0
 18 60  1  0  0  0  0
 60 61  1  6  0  0  0
 60 62  1  0  0  0  0
 62 63  1  1  0  0  0
 62 64  1  0  0  0  0
 16 64  1  0  0  0  0
 64 65  1  6  0  0  0
M  END

     RDKit          3D

151152  0  0  0  0  0  0  0  0999 V2000
  -18.0499   -2.8383   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6456   -1.5681   -1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6038   -0.5181   -1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9448   -0.1463   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9225    0.9209   -0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2916    1.3729    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5152    0.3375    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3096   -0.1900    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4191   -1.0629    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0282   -0.2163    2.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4221    1.0567    2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0738    1.0035    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2073    0.3122    2.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8650    1.7109    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7721    1.8304   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1944    0.7349   -1.1978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0861    1.2887   -1.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8659    0.8358   -1.2899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0696    0.8300    0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4460    1.4851    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1395    1.2457    2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    2.9828    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    0.8909    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -0.5818    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -1.3571    1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -0.9735    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -0.9688    1.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -0.6828    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -0.2564   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    0.1999   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    0.7168   -1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    0.7072   -3.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    1.1491   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    1.7846   -1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853    1.8868   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792    2.5190   -1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150    3.3406   -2.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    2.3505   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6868    2.8130   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5290    2.3782   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261    2.4451    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3286    1.7566    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987    1.0105    2.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6915    1.1411    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1339    0.2437    1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4167   -0.2713    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0251   -1.5402    2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0574   -1.4626    2.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1631   -1.5773    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1236   -2.5372    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1623   -2.4219    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7113   -3.6417   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2491   -4.9067    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7642   -3.6547   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2358   -2.4764   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7165   -1.2804   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1626    0.0332   -1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6384   -1.2468   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2656    0.1102    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100   -0.5879   -1.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5361   -0.4923   -3.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9022   -1.3769   -1.4628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4592   -2.5213   -0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9198   -0.5963   -0.6408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0475   -1.4118   -0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4600   -2.9754   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3835   -3.7075   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9477   -2.7712   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4797   -1.1935   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0250   -1.7969   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1099    0.4226   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8650   -0.7973   -2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6931    0.3254    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4854   -1.0246    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2200    0.5831   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4403    1.8160   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0295    1.8661    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5861    2.2100    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2030   -0.5316    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2687    0.7741    2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6655   -0.8720   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7617    0.5941    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0342   -1.8774    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5468   -1.4641    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7992   -0.0830    3.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2217   -0.8547    3.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1200    1.6564    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2956    1.7623    3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9578    2.3471    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9659    2.7381   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9693    0.5838   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687    1.4847   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5481    0.2329    2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9306    2.0267    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215    1.3575    3.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1918    3.1875   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1509    3.5251    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653    3.3322    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622    1.4128    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    0.9750    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298   -0.6112    2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9326   -1.0148    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633   -2.3989    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481   -0.9987    2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -0.0414    2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825   -1.8592    2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226   -1.2479    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -0.5450   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -0.2457   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    0.1494    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -0.2051   -3.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    1.5483   -3.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736    0.5278   -3.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    1.1229   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    2.2373   -2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572    1.5005   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    4.3367   -2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3840    3.5499   -3.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8097    2.7790   -3.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565    1.7131    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720    3.4031   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904    1.7490    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6802    2.9972   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0100    1.0195    3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2037    0.0053    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.6608    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2637    1.4179    0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6161    0.0813    2.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9255   -0.0511    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9546   -1.6282    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9863   -2.3635    3.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9701   -0.5691    3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3144   -0.9828    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9949   -3.2494    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1785   -5.5465    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8331   -4.8540    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5524   -5.4166   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1570   -4.5874   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0617   -2.4425   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2275    0.6600   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9089    0.5169   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6251   -0.0253   -2.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9401    0.2334    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2043    0.7353    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5680    0.5968   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7284   -0.9808   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054   -0.8890   -3.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4050   -1.7340   -2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8872   -2.5788    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4873   -0.5587    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8567   -2.2407   -0.0731 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 58 59  1  0
 18 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 16  1  0
 58 51  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  2 70  1  0
  3 71  1  0
  3 72  1  0
  4 73  1  0
  4 74  1  0
  5 75  1  0
  5 76  1  0
  6 77  1  0
  6 78  1  0
  7 79  1  0
  7 80  1  0
  8 81  1  0
  8 82  1  0
  9 83  1  0
  9 84  1  0
 10 85  1  0
 10 86  1  0
 11 87  1  0
 11 88  1  0
 15 89  1  0
 15 90  1  0
 16 91  1  6
 18 92  1  1
 21 93  1  0
 21 94  1  0
 21 95  1  0
 22 96  1  0
 22 97  1  0
 22 98  1  0
 23 99  1  0
 23100  1  0
 24101  1  0
 24102  1  0
 25103  1  0
 25104  1  0
 27105  1  0
 27106  1  0
 27107  1  0
 28108  1  0
 29109  1  0
 30110  1  0
 32111  1  0
 32112  1  0
 32113  1  0
 33114  1  0
 34115  1  0
 35116  1  0
 37117  1  0
 37118  1  0
 37119  1  0
 38120  1  0
 39121  1  0
 40122  1  0
 41123  1  0
 43124  1  0
 43125  1  0
 43126  1  0
 44127  1  0
 45128  1  0
 46129  1  0
 48130  1  0
 48131  1  0
 48132  1  0
 49133  1  0
 50134  1  0
 53135  1  0
 53136  1  0
 53137  1  0
 54138  1  0
 55139  1  0
 57140  1  0
 57141  1  0
 57142  1  0
 59143  1  0
 59144  1  0
 59145  1  0
 60146  1  1
 61147  1  0
 62148  1  6
 63149  1  0
 64150  1  1
 65151  1  0
M  END


  Mrv1652309052211152D          

 65 66  0  0  1  0            999 V2000
  -13.5749  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605  -25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -24.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -25.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -25.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579  -25.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -25.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289  -25.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270  -26.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020  -25.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -27.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -27.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -23.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -23.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -26.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289  -27.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -27.2250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579  -28.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -26.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868  -27.2250    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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 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
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 51 58  1  0  0  0  0
 58 59  1  0  0  0  0
 18 60  1  0  0  0  0
 60 61  1  6  0  0  0
 60 62  1  0  0  0  0
 62 63  1  1  0  0  0
 62 64  1  0  0  0  0
 16 64  1  0  0  0  0
 64 65  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0211125

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(C)(C)CCC\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\C2=C(C)C=CC(C)=C2C)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C58H86O7/c1-12-13-14-15-16-17-18-19-20-36-53(59)63-42-52-54(60)55(61)56(62)57(64-52)65-58(10,11)41-26-35-46(5)33-24-32-45(4)31-23-29-43(2)27-21-22-28-44(3)30-25-34-47(6)37-40-51-49(8)39-38-48(7)50(51)9/h21-25,27-34,37-40,52,54-57,60-62H,12-20,26,35-36,41-42H2,1-11H3/b22-21+,29-23+,30-25+,32-24+,40-37+,43-27+,44-28+,45-31+,46-33+,47-34+/t52-,54-,55+,56-,57+/m1/s1

> <INCHI_KEY>
NXEFUAFHBLRHFO-WHXPNOMKSA-N

> <FORMULA>
C58H86O7

> <MOLECULAR_WEIGHT>
895.319

> <EXACT_MASS>
894.637355109

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
113.55512951871953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate

> <JCHEM_LOGP>
14.564717133000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.21465924277301

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.211794773530597

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490853286196474

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
283.20820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -25.340 -48.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -24.006 -47.740   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.673 -48.510   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.339 -47.740   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.005 -48.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -18.672 -47.740   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.338 -48.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004 -47.740   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.670 -48.510   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.337 -47.740   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003 -48.510   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669 -47.740   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.669 -46.200   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -9.336 -48.510   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.002 -47.740   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668 -48.510   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335 -47.740   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001 -48.510   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667 -47.740   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334 -48.510   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.104 -49.844   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.564 -47.176   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000 -49.280   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334 -48.510   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -49.280   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -48.510   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -46.970   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335 -49.280   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668 -48.510   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002 -49.280   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336 -48.510   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336 -46.970   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669 -49.280   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003 -48.510   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337 -49.280   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670 -48.510   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.670 -46.970   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004 -49.280   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338 -48.510   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672 -49.280   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005 -48.510   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.339 -49.280   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.339 -50.820   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.673 -48.510   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.006 -49.280   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.340 -48.510   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.674 -49.280   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.674 -50.820   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.007 -48.510   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      28.007 -46.970   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.341 -46.200   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.341 -44.660   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.007 -43.890   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.675 -43.890   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      32.008 -44.660   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.008 -46.200   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      33.342 -46.970   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      30.675 -46.970   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      30.675 -48.510   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.001 -50.050   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.667 -50.820   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -5.335 -50.820   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -5.335 -52.360   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -6.668 -50.050   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -8.002 -50.820   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   64                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   60                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   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   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   58                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   51   59                                                  
CONECT   59   58                                                            
CONECT   60   18   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   16   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END

View in JSmol

Synonyms

Value	Source
OH-Chlorobactene glucoside lauric acid	Generator

Chemical Formula

C₅₈H₈₆O₇

Average Mass

895.3190 Da

Monoisotopic Mass

894.63736 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(C)(C)CCC\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\C2=C(C)C=CC(C)=C2C)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C58H86O7/c1-12-13-14-15-16-17-18-19-20-36-53(59)63-42-52-54(60)55(61)56(62)57(64-52)65-58(10,11)41-26-35-46(5)33-24-32-45(4)31-23-29-43(2)27-21-22-28-44(3)30-25-34-47(6)37-40-51-49(8)39-38-48(7)50(51)9/h21-25,27-34,37-40,52,54-57,60-62H,12-20,26,35-36,41-42H2,1-11H3/b22-21+,29-23+,30-25+,32-24+,40-37+,43-27+,44-28+,45-31+,46-33+,47-34+/t52-,54-,55+,56-,57+/m1/s1

InChI Key

NXEFUAFHBLRHFO-WHXPNOMKSA-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

Not Available

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
Saccharolipid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Styrene
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	14.56	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	283.21 m³·mol⁻¹	ChemAxon
Polarizability	113.56 Å³	ChemAxon
Number of Rings	2	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

113385808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102427360

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hirabayashi H, Ishii T, Takaichi S, Inoue K, Uehara K: The role of carotenoids in the photoadaptation of the brown-colored sulfur bacterium Chlorobium phaeobacteroides. Photochem Photobiol. 2004 Mar;79(3):280-5. doi: 10.1562/wb-03-11.1. [PubMed:15115301 ]
LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate (NP0211125)

MOL for NP0211125 ([(2r,3s,4s,5r,6s)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate)

3D MOL for NP0211125 ([(2r,3s,4s,5r,6s)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate)

3D SDF for NP0211125 ([(2r,3s,4s,5r,6s)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate)

3D-SDF for NP0211125 ([(2r,3s,4s,5r,6s)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate)

PDB for NP0211125 ([(2r,3s,4s,5r,6s)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate)

3D PDB for NP0211125 ([(2r,3s,4s,5r,6s)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate)

SMILES for NP0211125 ([(2r,3s,4s,5r,6s)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate)

INCHI for NP0211125 ([(2r,3s,4s,5r,6s)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate)

Structure for NP0211125 ([(2r,3s,4s,5r,6s)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate)

3D Structure for NP0211125 ([(2r,3s,4s,5r,6s)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate)