NP-MRD: Showing NP-Card for methyl (1r,2s,3s,8s,10s,13e,17z,21s,22s,23e,27s,28r)-2,3,28-trihydroxy-10-isopropyl-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,13,17,23-tetraene-21-carboxylate (NP0190663)

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Record Information

Version

2.0

Created at

2022-09-04 07:22:48 UTC

Updated at

2022-09-04 07:22:48 UTC

NP-MRD ID

NP0190663

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,2s,3s,8s,10s,13e,17z,21s,22s,23e,27s,28r)-2,3,28-trihydroxy-10-isopropyl-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,13,17,23-tetraene-21-carboxylate

Description

Bisglaucumlide I belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl (1r,2s,3s,8s,10s,13e,17z,21s,22s,23e,27s,28r)-2,3,28-trihydroxy-10-isopropyl-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,13,17,23-tetraene-21-carboxylate is found in Sarcophyton glaucum. Based on a literature review very few articles have been published on Bisglaucumlide I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209222D          

 50 53  0  0  1  0            999 V2000
    4.6153    3.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690    1.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    2.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    1.3859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0029    2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    3.3386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177    3.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3751    4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836    2.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069    2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0154    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1921    1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3813    0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046    0.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9239   -0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006   -0.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6432   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7012    1.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114    0.6465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4540   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    0.1184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3500   -0.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    0.1712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2517   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    0.9106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9715    0.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056    1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    2.3894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3074    2.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    3.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    2.3366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3437    3.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756    1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563    2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7222    1.4387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2522    1.5972    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  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  1  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 30  1  6  0  0  0
  5 49  1  0  0  0  0
 43 50  1  6  0  0  0
 37 50  1  1  0  0  0
M  END

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
   -2.2060    1.3365    4.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    1.2842    3.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758    0.7218    2.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.2489    3.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197    0.7210    0.8256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4191    2.1052    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    2.4126   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    1.7156   -1.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540    3.4214   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849    3.5133   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2253    4.6650   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    2.5814    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476    1.7971    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1310    0.5908    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599   -0.6618    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2086   -1.7530    1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478   -1.1316   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464   -2.0368   -1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -0.6204   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -1.6054   -1.3629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9900   -2.2116   -2.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682   -1.2211   -3.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -3.1122   -3.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -1.0405   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399   -1.1346   -1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964   -0.4037    0.5092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6188   -1.5360    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -1.8582    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -3.2325    1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.9776    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142   -1.4506    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -1.6947   -0.8544 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7219   -2.6958   -1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -2.2195   -0.8587 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2593   -2.7810   -2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289   -3.1472    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -1.0549   -0.6302 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2993   -1.5364   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1674   -0.4902   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    0.9167   -1.0730 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2200    1.1577    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4334    1.7950   -1.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664    1.1217   -1.2505 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6034    1.7786   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    2.0532   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    1.7698    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    1.8977    2.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    1.4527    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    0.4248    0.4730 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6026   -0.0624   -1.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    2.1617    4.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971    0.3623    4.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559    1.6554    4.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    2.6769    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    2.7225    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868    4.2189   -1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7047    5.0072    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9540    4.3227   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464    5.5088   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    1.9116    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486    3.2383    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8008    2.5270    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9410    1.6276   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4469    0.8062    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9284   -1.3853    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6208   -2.6500    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709   -1.9807    2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.3647   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057    0.2879   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -2.4795   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -2.8757   -2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -1.8006   -4.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057   -0.8075   -4.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -0.4642   -3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956   -3.7518   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711   -2.5353   -3.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383   -3.8160   -3.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -0.1589    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -2.4298    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.3082    2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -3.2514    2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -3.8326    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752   -3.7868    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -0.6790    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -2.3888    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -0.7851   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -2.4851   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -2.0990   -2.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482   -2.8904   -2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253   -3.7535   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692   -3.0477    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7632   -0.7347    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614   -1.7660    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521   -2.4720   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -0.5725   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2202   -0.6337   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3480    1.1094    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9377    0.3136    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782    2.1458    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    2.5958   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706    1.7956   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563    1.2386    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    2.7554    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    3.1368   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586    1.5204   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    2.6847    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    2.2632    3.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    0.9269    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    2.0695    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058    0.5833   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  1
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  6
 40 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 43 50  1  0
 26  5  1  0
 49 30  1  0
 49  5  1  0
 50 37  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  6 54  1  0
  6 55  1  0
  9 56  1  0
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  1
 21 71  1  0
 22 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 23 77  1  0
 26 78  1  1
 27 79  1  0
 27 80  1  0
 29 81  1  0
 29 82  1  0
 29 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  6
 33 87  1  0
 35 88  1  0
 35 89  1  0
 35 90  1  0
 36 91  1  0
 37 92  1  1
 38 93  1  0
 38 94  1  0
 39 95  1  0
 39 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 43101  1  6
 44102  1  0
 44103  1  0
 45104  1  0
 45105  1  0
 47106  1  0
 47107  1  0
 47108  1  0
 48109  1  0
 49110  1  6
M  END


  Mrv1652309042209222D          

 50 53  0  0  1  0            999 V2000
    4.6153    3.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690    1.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    2.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    1.3859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0029    2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    3.3386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177    3.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3751    4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836    2.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069    2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0154    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1921    1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3813    0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046    0.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9239   -0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006   -0.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6432   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7012    1.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114    0.6465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4540   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    0.1184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3500   -0.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    0.1712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2517   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    0.9106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9715    0.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056    1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    2.3894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3074    2.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    3.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    2.3366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3437    3.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756    1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563    2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7222    1.4387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2522    1.5972    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  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  1  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 30  1  6  0  0  0
  5 49  1  0  0  0  0
 43 50  1  6  0  0  0
 37 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0190663

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]12CC(=O)\C=C(C)/CC\C=C(C)\C(=O)C[C@@H](C(C)C)C(=O)[C@H]1CC(C)=C1C[C@H](O)[C@](C)(O)[C@H]3CC[C@@](C)(O)[C@H](CC\C(C)=C\[C@H]21)O3

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O9/c1-23(2)29-20-33(43)26(5)12-10-11-24(3)17-28(42)22-41(38(46)49-9)31-18-25(4)13-14-35-39(7,47)16-15-36(50-35)40(8,48)34(44)21-30(31)27(6)19-32(41)37(29)45/h12,17-18,23,29,31-32,34-36,44,47-48H,10-11,13-16,19-22H2,1-9H3/b24-17-,25-18+,26-12+/t29-,31-,32+,34-,35-,36+,39+,40-,41-/m0/s1

> <INCHI_KEY>
VYPXVZODBQHVDG-IHFUMSBLSA-N

> <FORMULA>
C41H60O9

> <MOLECULAR_WEIGHT>
696.922

> <EXACT_MASS>
696.423733512

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
76.82021360768323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2S,3S,8S,10S,13E,17Z,21S,22S,23E,27S,28R)-2,3,28-trihydroxy-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-10-(propan-2-yl)-31-oxatetracyclo[25.3.1.0^{5,22}.0^{8,21}]hentriaconta-5,13,17,23-tetraene-21-carboxylate

> <JCHEM_LOGP>
5.488420870333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.004668835159745

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.998774220203376

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2137161121988695

> <JCHEM_POLAR_SURFACE_AREA>
147.43

> <JCHEM_REFRACTIVITY>
195.39770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,3S,8S,10S,13E,17Z,21S,22S,23E,27S,28R)-2,3,28-trihydroxy-10-isopropyl-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-31-oxatetracyclo[25.3.1.0^{5,22}.0^{8,21}]hentriaconta-5,13,17,23-tetraene-21-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.615   6.273   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.691   5.171   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.275   3.689   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.452   4.990   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.352   2.587   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.205   3.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.522   5.249   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.337   6.232   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.376   6.531   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.913   6.432   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.767   7.714   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.596   5.052   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.133   4.953   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.816   3.573   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.962   2.291   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.425   2.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.645   0.911   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.182   0.812   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.791  -0.371   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.254  -0.272   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.401  -1.554   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.864  -1.455   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.084  -2.934   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.571   1.108   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.509   2.647   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.035   1.207   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.181  -0.075   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.644   0.024   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.790  -1.258   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.961   1.404   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.424   1.503   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.570   0.221   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.253  -1.159   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.033   0.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.203  -1.211   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.556  -0.113   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.350   1.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.814   1.798   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.131   3.179   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.984   4.460   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.574   5.079   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.348   5.957   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.521   4.362   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.375   5.643   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.912   5.545   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.595   4.164   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.741   2.883   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.132   4.066   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.815   2.686   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.204   2.981   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26   49                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    5   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   49                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   50                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   30    5                                                  
CONECT   50   43   37                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₀O₉

Average Mass

696.9220 Da

Monoisotopic Mass

696.42373 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12CC(=O)\C=C(C)/CC\C=C(C)\C(=O)C[C@@H](C(C)C)C(=O)[C@H]1CC(C)=C1C[C@H](O)[C@](C)(O)[C@H]3CC[C@@](C)(O)[C@H](CC\C(C)=C\[C@H]21)O3

InChI Identifier

InChI=1S/C41H60O9/c1-23(2)29-20-33(43)26(5)12-10-11-24(3)17-28(42)22-41(38(46)49-9)31-18-25(4)13-14-35-39(7,47)16-15-36(50-35)40(8,48)34(44)21-30(31)27(6)19-32(41)37(29)45/h12,17-18,23,29,31-32,34-36,44,47-48H,10-11,13-16,19-22H2,1-9H3/b24-17-,25-18+,26-12+/t29-,31-,32+,34-,35-,36+,39+,40-,41-/m0/s1

InChI Key

VYPXVZODBQHVDG-IHFUMSBLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sarcophyton glaucum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oxane
Tertiary alcohol
Methyl ester
Carboxylic acid ester
Ketone
Secondary alcohol
Cyclic ketone
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047758

Chemspider ID

24623240

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44140535

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,2s,3s,8s,10s,13e,17z,21s,22s,23e,27s,28r)-2,3,28-trihydroxy-10-isopropyl-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,13,17,23-tetraene-21-carboxylate (NP0190663)

MOL for NP0190663 (methyl (1r,2s,3s,8s,10s,13e,17z,21s,22s,23e,27s,28r)-2,3,28-trihydroxy-10-isopropyl-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,13,17,23-tetraene-21-carboxylate)

3D MOL for NP0190663 (methyl (1r,2s,3s,8s,10s,13e,17z,21s,22s,23e,27s,28r)-2,3,28-trihydroxy-10-isopropyl-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,13,17,23-tetraene-21-carboxylate)

3D SDF for NP0190663 (methyl (1r,2s,3s,8s,10s,13e,17z,21s,22s,23e,27s,28r)-2,3,28-trihydroxy-10-isopropyl-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,13,17,23-tetraene-21-carboxylate)

3D-SDF for NP0190663 (methyl (1r,2s,3s,8s,10s,13e,17z,21s,22s,23e,27s,28r)-2,3,28-trihydroxy-10-isopropyl-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,13,17,23-tetraene-21-carboxylate)

PDB for NP0190663 (methyl (1r,2s,3s,8s,10s,13e,17z,21s,22s,23e,27s,28r)-2,3,28-trihydroxy-10-isopropyl-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,13,17,23-tetraene-21-carboxylate)

3D PDB for NP0190663 (methyl (1r,2s,3s,8s,10s,13e,17z,21s,22s,23e,27s,28r)-2,3,28-trihydroxy-10-isopropyl-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,13,17,23-tetraene-21-carboxylate)

SMILES for NP0190663 (methyl (1r,2s,3s,8s,10s,13e,17z,21s,22s,23e,27s,28r)-2,3,28-trihydroxy-10-isopropyl-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,13,17,23-tetraene-21-carboxylate)

INCHI for NP0190663 (methyl (1r,2s,3s,8s,10s,13e,17z,21s,22s,23e,27s,28r)-2,3,28-trihydroxy-10-isopropyl-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,13,17,23-tetraene-21-carboxylate)

Structure for NP0190663 (methyl (1r,2s,3s,8s,10s,13e,17z,21s,22s,23e,27s,28r)-2,3,28-trihydroxy-10-isopropyl-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,13,17,23-tetraene-21-carboxylate)

3D Structure for NP0190663 (methyl (1r,2s,3s,8s,10s,13e,17z,21s,22s,23e,27s,28r)-2,3,28-trihydroxy-10-isopropyl-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,13,17,23-tetraene-21-carboxylate)