NP-MRD: Showing NP-Card for 2-(2-{[(6e,18e,22z)-29-carboxy-12-[(3,4-dicarboxybutanoyl)oxy]-16-hydroxy-23,27-bis(hydroxymethyl)-5,15,17,19,21,29-hexamethyl-26-oxononacosa-6,18,22-trien-2-yl]oxy}-2-oxoethyl)butanedioic acid (NP0159994)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 17:50:56 UTC

Updated at

2022-09-02 17:50:56 UTC

NP-MRD ID

NP0159994

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(2-{[(6e,18e,22z)-29-carboxy-12-[(3,4-dicarboxybutanoyl)oxy]-16-hydroxy-23,27-bis(hydroxymethyl)-5,15,17,19,21,29-hexamethyl-26-oxononacosa-6,18,22-trien-2-yl]oxy}-2-oxoethyl)butanedioic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022219502D          

 68 67  0  0  0  0            999 V2000
    3.7288   -0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206   -1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401   -1.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792   -1.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0236    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349    0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6627    0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101    1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6296    1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9575    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7770    2.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1048    3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9244    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2522    4.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7605    4.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718    4.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3996    5.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7109    4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5470    6.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3665    6.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8582    5.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6943    6.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5139    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8417    7.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6613    7.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9891    8.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1530    7.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0056    6.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8252    6.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6778    5.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9740    0.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7935    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1214    1.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853   -0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1048   -0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5966   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4161   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439    0.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9078   -1.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4326    0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2522    0.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9409    1.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815   -1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -2.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -4.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -4.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619   -5.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -5.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -6.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -6.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -6.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -6.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175   -7.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371   -7.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -8.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815   -9.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -8.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
M  END

     RDKit          3D

148147  0  0  0  0  0  0  0  0999 V2000
   -4.1837   -2.2247   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -0.8123   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -0.0839   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154   -0.3943   -0.7465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1744    0.4367    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -1.6400   -1.0456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3981   -2.6297   -0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -1.8553   -1.4634 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1952   -3.1642   -2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -0.9152   -2.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401    0.3778   -1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    0.4426   -1.1915 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9652    0.1981   -2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444   -1.0039   -2.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814   -2.2927   -2.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985   -2.3174   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7995   -2.0779   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7503   -2.9882   -1.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0464   -2.7268   -2.2688 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2897   -3.8077   -3.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1511   -2.7783   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9643   -1.7384   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9576   -0.3665   -0.8627 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2672   -0.1733   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8359    0.5926    0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142    1.3959    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376    1.2259   -0.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    2.4062    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873    2.6188    2.2415 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9049    3.0901    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6323    4.3768    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0295    4.3944   -0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0311    5.5653    1.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286    3.5493    3.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686    4.0115    3.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2765    3.9246    4.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195   -0.4903   -0.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.1847    1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    1.0547    1.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -1.2344    2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -2.1722    2.4891 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7864   -1.6115    3.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -0.9139    4.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -0.8231    4.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -0.3448    4.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -3.3543    3.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -3.6364    4.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -4.0862    2.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5221   -0.1287   -1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4896   -0.0285   -0.1686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9892   -1.3380    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6573    0.8122   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9257    1.9975   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0292    2.7574    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9149    2.2050    1.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1733    2.7863   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1711    2.0410   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8998    0.9580   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4442   -0.0416   -0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4239    1.1091   -0.3593 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.9801   -0.0830    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7217   -1.2595   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5668    2.3715    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9160    2.8642    0.7803 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.7132    1.9799    1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6990    4.1775    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1097    4.2675    2.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0766    5.2460    0.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -2.8874   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497   -2.6141   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   -2.5049    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3714    1.0019   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    0.3004   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    0.0670    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773    0.4861    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220    1.4918    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -2.0396   -1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -2.1594    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -2.1400   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -3.4597   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -2.9486   -3.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -3.9565   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908   -1.4790   -2.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804   -0.7943   -3.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    0.9182   -2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    1.1259   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    1.4403   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    1.0655   -2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797    0.4700   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -1.1979   -3.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368   -0.8456   -3.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577   -3.0797   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -2.6711   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396   -1.6009   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5261   -3.3223   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.1666   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6174   -3.9171   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9932   -1.7897   -2.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4580   -3.7292   -4.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2196   -3.5072   -3.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4383   -4.8019   -2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1560   -2.6961   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1959   -3.7862   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9936   -1.8213    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7597   -1.8092    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760   -0.2849   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6969    0.8381   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0131   -0.9288   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0801   -0.3464   -2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2634    3.3629    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    2.1485    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9608    1.6409    2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2710    2.3158    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6896    3.2704    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8486    6.0527    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0857    4.4335    3.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -0.7380    3.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -1.8342    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -2.6449    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -0.9350    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -2.4777    3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -0.9549    5.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -4.8414    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9946   -0.7526   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3773    0.8725   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9202    0.4392    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8694   -1.0071    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3009   -1.7848    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4502   -2.0111   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3591    0.3585   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7890    3.7602    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6759    3.0429    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7738    2.2256    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5955    3.1144    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8528    3.6865   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6655    1.5593   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9239    2.7263   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7994    1.1777   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0908   -0.0720    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5731   -0.2622    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5662   -1.5674   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9830    2.3162    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0389    3.2256   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5257    3.0970   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5759    1.4867    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2233    2.6397    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1190    1.2858    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4625    5.2125    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 20  1  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  1  0
  8  6  1  0
  6  7  1  0
  6  4  1  0
  4  5  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 53 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 60 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
 66 68  1  0
 66 67  2  0
 12 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 45  1  0
 43 44  2  0
 41 46  1  0
 46 48  1  0
 46 47  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 33  1  0
 31 32  2  0
 29 34  1  0
 34 36  1  0
 34 35  2  0
 24107  1  0
 24108  1  0
 24109  1  0
 23106  1  6
 22104  1  0
 22105  1  0
 21102  1  0
 21103  1  0
 19 98  1  6
 20 99  1  0
 20100  1  0
 20101  1  0
 18 97  1  0
 17 96  1  0
 16 94  1  0
 16 95  1  0
 15 92  1  0
 15 93  1  0
 14 90  1  0
 14 91  1  0
 13 88  1  0
 13 89  1  0
 12 87  1  1
 11 85  1  0
 11 86  1  0
 10 83  1  0
 10 84  1  0
  8 79  1  1
  9 80  1  0
  9 81  1  0
  9 82  1  0
  6 77  1  6
  7 78  1  0
  4 73  1  6
  5 74  1  0
  5 75  1  0
  5 76  1  0
  3 72  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
 49124  1  0
 49125  1  0
 50126  1  1
 51127  1  0
 51128  1  0
 51129  1  0
 52130  1  0
 54131  1  0
 54132  1  0
 55133  1  0
 56134  1  0
 56135  1  0
 57136  1  0
 57137  1  0
 60138  1  6
 61139  1  0
 61140  1  0
 62141  1  0
 63142  1  0
 63143  1  0
 64144  1  6
 65145  1  0
 65146  1  0
 65147  1  0
 68148  1  0
 40117  1  0
 40118  1  0
 41119  1  6
 42120  1  0
 42121  1  0
 45122  1  0
 48123  1  0
 28110  1  0
 28111  1  0
 29112  1  1
 30113  1  0
 30114  1  0
 33115  1  0
 36116  1  0
M  END


  Mrv1652309022219502D          

 68 67  0  0  0  0            999 V2000
    3.7288   -0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206   -1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401   -1.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792   -1.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0236    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349    0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6627    0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101    1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6296    1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9575    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7770    2.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1048    3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9244    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2522    4.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7605    4.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718    4.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3996    5.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7109    4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5470    6.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3665    6.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8582    5.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6943    6.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5139    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8417    7.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6613    7.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9891    8.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1530    7.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0056    6.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8252    6.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6778    5.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9740    0.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7935    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1214    1.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853   -0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1048   -0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5966   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4161   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439    0.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9078   -1.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4326    0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2522    0.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9409    1.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815   -1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -2.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -4.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -4.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619   -5.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -5.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -6.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -6.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -6.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -6.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175   -7.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371   -7.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -8.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815   -9.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -8.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(C)\C=C\CCCCC(CCC(C)C(O)C(C)\C=C(/C)CC(C)\C=C(/CO)CCC(=O)C(CO)CC(C)C(O)=O)OC(=O)CC(CC(O)=O)C(O)=O)OC(=O)CC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H80O18/c1-30(14-16-36(7)67-45(58)26-38(49(63)64)24-43(54)55)12-10-8-9-11-13-41(68-46(59)27-39(50(65)66)25-44(56)57)18-15-33(4)47(60)34(5)21-31(2)20-32(3)22-37(28-51)17-19-42(53)40(29-52)23-35(6)48(61)62/h10,12,21-22,30,32-36,38-41,47,51-52,60H,8-9,11,13-20,23-29H2,1-7H3,(H,54,55)(H,56,57)(H,61,62)(H,63,64)(H,65,66)/b12-10+,31-21+,37-22-

> <INCHI_KEY>
STUQAGZESDHDHW-RKIQPDEGSA-N

> <FORMULA>
C50H80O18

> <MOLECULAR_WEIGHT>
969.172

> <EXACT_MASS>
968.534465736

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
106.34305576631098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{[(6E,18E,22Z)-29-carboxy-12-[(3,4-dicarboxybutanoyl)oxy]-16-hydroxy-23,27-bis(hydroxymethyl)-5,15,17,19,21,29-hexamethyl-26-oxononacosa-6,18,22-trien-2-yl]oxy}-2-oxoethyl)butanedioic acid

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
6.159191384666666

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
4.065729462818982

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5861911835313096

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7695733769162024

> <JCHEM_POLAR_SURFACE_AREA>
316.86

> <JCHEM_REFRACTIVITY>
251.64850000000027

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{[(6E,18E,22Z)-29-carboxy-12-[(3,4-dicarboxybutanoyl)oxy]-16-hydroxy-23,27-bis(hydroxymethyl)-5,15,17,19,21,29-hexamethyl-26-oxononacosa-6,18,22-trien-2-yl]oxy}-2-oxoethyl)butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       6.960  -1.864   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.878  -3.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.408  -2.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.020  -1.510   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.102  -0.274   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.550  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.468  -2.570   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.162   0.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.244   1.316   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.692   0.256   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.304   1.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.834   1.846   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.445   3.259   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.975   3.436   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.587   4.849   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.117   5.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.729   6.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.259   6.616   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.871   8.029   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.953   9.265   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.401   8.205   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.013   9.619   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.542   9.795   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.460   8.559   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      27.154  11.208   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      28.684  11.385   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      29.602  10.149   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      29.296  12.798   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.826  12.975   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.438  14.388   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.968  14.565   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      33.580  15.978   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      33.886  13.328   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      31.744  11.738   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      33.274  11.915   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      31.132  10.325   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.751   0.609   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      18.281   0.786   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.893   2.199   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.199  -0.450   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.729  -0.274   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.647  -1.510   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.177  -1.334   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      23.789   0.080   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      24.095  -2.570   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      21.341   1.139   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      22.871   1.316   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      20.423   2.376   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.266  -4.513   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.737  -4.690   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.819  -3.453   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.125  -6.103   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.595  -6.280   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.677  -5.043   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.147  -5.220   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.983  -7.693   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.901  -8.930   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.289 -10.343   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       1.759 -10.519   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       4.207 -11.579   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.737 -11.403   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       6.655 -12.639   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       3.595 -12.993   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.513 -14.229   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.043 -14.052   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.901 -15.642   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       4.819 -16.879   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.371 -15.819   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   12   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49    2   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   63                                                  
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   60   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₈₀O₁₈

Average Mass

969.1720 Da

Monoisotopic Mass

968.53447 Da

IUPAC Name

2-(2-{[(6E,18E,22Z)-29-carboxy-12-[(3,4-dicarboxybutanoyl)oxy]-16-hydroxy-23,27-bis(hydroxymethyl)-5,15,17,19,21,29-hexamethyl-26-oxononacosa-6,18,22-trien-2-yl]oxy}-2-oxoethyl)butanedioic acid

Traditional Name

2-(2-{[(6E,18E,22Z)-29-carboxy-12-[(3,4-dicarboxybutanoyl)oxy]-16-hydroxy-23,27-bis(hydroxymethyl)-5,15,17,19,21,29-hexamethyl-26-oxononacosa-6,18,22-trien-2-yl]oxy}-2-oxoethyl)butanedioic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(C)\C=C\CCCCC(CCC(C)C(O)C(C)\C=C(/C)CC(C)\C=C(/CO)CCC(=O)C(CO)CC(C)C(O)=O)OC(=O)CC(CC(O)=O)C(O)=O)OC(=O)CC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C50H80O18/c1-30(14-16-36(7)67-45(58)26-38(49(63)64)24-43(54)55)12-10-8-9-11-13-41(68-46(59)27-39(50(65)66)25-44(56)57)18-15-33(4)47(60)34(5)21-31(2)20-32(3)22-37(28-51)17-19-42(53)40(29-52)23-35(6)48(61)62/h10,12,21-22,30,32-36,38-41,47,51-52,60H,8-9,11,13-20,23-29H2,1-7H3,(H,54,55)(H,56,57)(H,61,62)(H,63,64)(H,65,66)/b12-10+,31-21+,37-22-

InChI Key

STUQAGZESDHDHW-RKIQPDEGSA-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

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.06	ALOGPS
logP	6.16	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-0.77	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	316.86 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	251.65 m³·mol⁻¹	ChemAxon
Polarizability	106.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(2-{[(6e,18e,22z)-29-carboxy-12-[(3,4-dicarboxybutanoyl)oxy]-16-hydroxy-23,27-bis(hydroxymethyl)-5,15,17,19,21,29-hexamethyl-26-oxononacosa-6,18,22-trien-2-yl]oxy}-2-oxoethyl)butanedioic acid (NP0159994)

MOL for NP0159994 (2-(2-{[(6e,18e,22z)-29-carboxy-12-[(3,4-dicarboxybutanoyl)oxy]-16-hydroxy-23,27-bis(hydroxymethyl)-5,15,17,19,21,29-hexamethyl-26-oxononacosa-6,18,22-trien-2-yl]oxy}-2-oxoethyl)butanedioic acid)

3D MOL for NP0159994 (2-(2-{[(6e,18e,22z)-29-carboxy-12-[(3,4-dicarboxybutanoyl)oxy]-16-hydroxy-23,27-bis(hydroxymethyl)-5,15,17,19,21,29-hexamethyl-26-oxononacosa-6,18,22-trien-2-yl]oxy}-2-oxoethyl)butanedioic acid)

3D SDF for NP0159994 (2-(2-{[(6e,18e,22z)-29-carboxy-12-[(3,4-dicarboxybutanoyl)oxy]-16-hydroxy-23,27-bis(hydroxymethyl)-5,15,17,19,21,29-hexamethyl-26-oxononacosa-6,18,22-trien-2-yl]oxy}-2-oxoethyl)butanedioic acid)

3D-SDF for NP0159994 (2-(2-{[(6e,18e,22z)-29-carboxy-12-[(3,4-dicarboxybutanoyl)oxy]-16-hydroxy-23,27-bis(hydroxymethyl)-5,15,17,19,21,29-hexamethyl-26-oxononacosa-6,18,22-trien-2-yl]oxy}-2-oxoethyl)butanedioic acid)

PDB for NP0159994 (2-(2-{[(6e,18e,22z)-29-carboxy-12-[(3,4-dicarboxybutanoyl)oxy]-16-hydroxy-23,27-bis(hydroxymethyl)-5,15,17,19,21,29-hexamethyl-26-oxononacosa-6,18,22-trien-2-yl]oxy}-2-oxoethyl)butanedioic acid)

3D PDB for NP0159994 (2-(2-{[(6e,18e,22z)-29-carboxy-12-[(3,4-dicarboxybutanoyl)oxy]-16-hydroxy-23,27-bis(hydroxymethyl)-5,15,17,19,21,29-hexamethyl-26-oxononacosa-6,18,22-trien-2-yl]oxy}-2-oxoethyl)butanedioic acid)

SMILES for NP0159994 (2-(2-{[(6e,18e,22z)-29-carboxy-12-[(3,4-dicarboxybutanoyl)oxy]-16-hydroxy-23,27-bis(hydroxymethyl)-5,15,17,19,21,29-hexamethyl-26-oxononacosa-6,18,22-trien-2-yl]oxy}-2-oxoethyl)butanedioic acid)

INCHI for NP0159994 (2-(2-{[(6e,18e,22z)-29-carboxy-12-[(3,4-dicarboxybutanoyl)oxy]-16-hydroxy-23,27-bis(hydroxymethyl)-5,15,17,19,21,29-hexamethyl-26-oxononacosa-6,18,22-trien-2-yl]oxy}-2-oxoethyl)butanedioic acid)

Structure for NP0159994 (2-(2-{[(6e,18e,22z)-29-carboxy-12-[(3,4-dicarboxybutanoyl)oxy]-16-hydroxy-23,27-bis(hydroxymethyl)-5,15,17,19,21,29-hexamethyl-26-oxononacosa-6,18,22-trien-2-yl]oxy}-2-oxoethyl)butanedioic acid)

3D Structure for NP0159994 (2-(2-{[(6e,18e,22z)-29-carboxy-12-[(3,4-dicarboxybutanoyl)oxy]-16-hydroxy-23,27-bis(hydroxymethyl)-5,15,17,19,21,29-hexamethyl-26-oxononacosa-6,18,22-trien-2-yl]oxy}-2-oxoethyl)butanedioic acid)