NP-MRD: Showing NP-Card for methyl (1r,2s,5r,8s,12r,15r,19r,21r,23r,26r,28r,31z)-19-hydroxy-5-isopropyl-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-22,27-dioxapentacyclo[16.14.0.0²,¹⁵.0²¹,²³.0²⁶,²⁸]dotriaconta-17,31-diene-2-carboxylate (NP0250936)

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Record Information

Version

2.0

Created at

2022-09-07 13:57:00 UTC

Updated at

2022-09-07 13:57:01 UTC

NP-MRD ID

NP0250936

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

methyl (1r,2s,5r,8s,12r,15r,19r,21r,23r,26r,28r,31z)-19-hydroxy-5-isopropyl-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-22,27-dioxapentacyclo[16.14.0.0²,¹⁵.0²¹,²³.0²⁶,²⁸]dotriaconta-17,31-diene-2-carboxylate is found in Sarcophyton tortuosum. Based on a literature review very few articles have been published on methyl (1R,2S,5R,8S,12R,15R,19R,21R,23R,26R,28R,31Z)-19-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-(propan-2-yl)-22,27-dioxapentacyclo[16.14.0.0²,¹⁵.0²¹,²³.0²⁶,²⁸]Dotriaconta-17,31-diene-2-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072215572D          

 49 53  0  0  1  0            999 V2000
    4.1093   -3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -4.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -5.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053   -3.5456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9368   -4.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -4.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -5.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -5.5325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8351   -6.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -6.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -6.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997   -5.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662   -4.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -3.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357   -4.3543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8043   -4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -3.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -1.5761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2010   -0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -1.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -2.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -3.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -2.7543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8404   -2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110   -1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759   -3.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475   -2.8494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5346   -2.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -2.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787   -3.3424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3722   -2.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021   -3.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350   -4.0297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7479   -4.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4951   -5.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265   -6.2301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6654   -6.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935   -7.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549   -6.5220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3330   -6.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -6.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -5.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958   -5.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -4.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -3.7391    0.0000 C   0  0  1  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  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 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  6  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  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 37 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  0  0  0  0
 43 42  1  6  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  1  0  0  0
  5 49  1  0  0  0  0
M  END

     RDKit          3D

111115  0  0  0  0  0  0  0  0999 V2000
    2.1685    0.1749    3.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    0.1049    2.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    0.2026    1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305    0.3479    2.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017    0.1380    0.4973 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9665   -1.1548   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -1.9293    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -2.3362    1.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -2.2921    0.7446 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3698   -3.7953    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979   -4.2091   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243   -4.5080    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294   -1.4985   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -0.6834    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.7359    1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    0.1529   -0.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0857   -0.0152   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0053    1.6213    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0818    2.3603   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092    3.7302   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    3.8575    0.6386 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4658    4.7248   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    2.6000    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    2.3618    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    3.0653    1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920    1.3160   -0.1487 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2425    1.9003   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    0.7973   -1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    0.7384   -3.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -0.1147   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -1.1120   -2.0739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2840   -0.4803   -3.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -1.9183   -1.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847   -1.3589   -2.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4019    0.1001   -2.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166   -2.0299   -2.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001   -2.2469   -1.2893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7248   -1.5325   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9750   -0.7398   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8520    0.5116    0.7580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0246    1.8587    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0257    0.5620    2.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7268    0.2289    1.7643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6603    1.1928    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985    0.9314    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -0.3777    1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -1.4964    2.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -0.7341    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    0.1924    0.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7996    1.1371    4.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -0.0472    4.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -0.6119    4.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -1.7881   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -0.9058   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -2.1480    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -3.9710    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437   -4.5093   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.3763   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657   -5.0598   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -4.9058    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294   -5.4157    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968   -3.8843    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -2.2267   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -0.9051   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0795   -0.2125    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636   -1.0483   -1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659    0.7577   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434    0.1039   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0535    2.0181    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    1.7996    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    1.7909   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    2.5081   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952    4.2426    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    4.3065   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    4.4860    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    5.6705   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170    4.2838   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    5.0495    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    1.7114    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    2.5859    2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    0.9491   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    2.4299   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    2.6354   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687    1.3052   -4.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -0.2818   -3.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    1.3049   -3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -1.8027   -2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -1.1532   -3.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -2.1397   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -2.9092   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    0.3803   -3.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131    0.5467   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610    0.6825   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310   -3.3179   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176   -2.2571    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271   -0.9210    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8366   -1.3139    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299   -0.4772   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9877    2.2842    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2473    1.7380   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2287    2.5794    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369   -0.7929    2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804    2.1814    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    1.4423    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714    1.7926    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237    1.1276    3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -1.9967    3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004   -1.1131    3.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -2.2966    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3852    1.2422    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 29 84  1  0
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 49111  1  6
 48110  1  0
 47107  1  0
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 45105  1  0
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 41 99  1  0
 41100  1  0
 41101  1  0
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 10 56  1  0
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
M  END


  Mrv1652309072215572D          

 49 53  0  0  1  0            999 V2000
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    3.5408   -4.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -5.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053   -3.5456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9368   -4.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -4.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -5.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -5.5325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8351   -6.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -6.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -6.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997   -5.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662   -4.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -3.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357   -4.3543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8043   -4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -3.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -1.5761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2010   -0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -1.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -2.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -3.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -2.7543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8404   -2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110   -1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759   -3.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475   -2.8494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5346   -2.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -2.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787   -3.3424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3722   -2.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021   -3.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350   -4.0297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7479   -4.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4951   -5.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265   -6.2301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6654   -6.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935   -7.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549   -6.5220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3330   -6.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -6.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -5.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958   -5.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -4.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -3.7391    0.0000 C   0  0  1  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  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 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  6  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  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 37 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  0  0  0  0
 43 42  1  6  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  1  0  0  0
  5 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]12CC(=O)[C@H](CC(=O)[C@@H](C)CCC[C@@H](C)CC(=O)[C@@H]1CC(C)=C1[C@H]2\C=C(C)/CC[C@H]2O[C@]2(C)CC[C@H]2O[C@]2(C)C[C@H]1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O8/c1-23(2)28-20-31(42)26(5)12-10-11-24(3)18-32(43)29-19-27(6)37-30(41(29,22-33(28)44)38(46)47-9)17-25(4)13-14-35-39(7,48-35)16-15-36-40(8,49-36)21-34(37)45/h17,23-24,26,28-30,34-36,45H,10-16,18-22H2,1-9H3/b25-17-/t24-,26+,28-,29+,30-,34-,35-,36-,39-,40-,41-/m1/s1

> <INCHI_KEY>
YHGSUJXFDCEMBD-ZOJPJJPHSA-N

> <FORMULA>
C41H62O8

> <MOLECULAR_WEIGHT>
682.939

> <EXACT_MASS>
682.444468956

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
76.15114078725995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2S,5R,8S,12R,15R,19R,21R,23R,26R,28R,31Z)-19-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-(propan-2-yl)-22,27-dioxapentacyclo[16.14.0.0^{2,15}.0^{21,23}.0^{26,28}]dotriaconta-17,31-diene-2-carboxylate

> <JCHEM_LOGP>
6.616869610999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.57658671362303

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.45036810572227

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0206513835123303

> <JCHEM_POLAR_SURFACE_AREA>
122.80000000000001

> <JCHEM_REFRACTIVITY>
190.2954

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,5R,8S,12R,15R,19R,21R,23R,26R,28R,31Z)-19-hydroxy-5-isopropyl-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-22,27-dioxapentacyclo[16.14.0.0^{2,15}.0^{21,23}.0^{26,28}]dotriaconta-17,31-diene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.671  -7.341   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.609  -8.457   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.112  -8.096   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.471  -9.712   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.677  -6.619   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.615  -7.734   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.051  -9.211   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.548  -9.573   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.990 -10.327   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.426 -11.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.364 -12.920   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.923 -12.166   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.493  -9.966   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.057  -8.489   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.118  -7.373   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.440  -8.128   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.501  -9.244   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.876  -6.651   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.185  -5.535   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.250  -4.058   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.811  -2.942   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.375  -1.465   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.308  -3.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.744  -4.780   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.683  -5.896   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.241  -5.141   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.302  -4.026   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.799  -4.387   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.860  -3.271   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.235  -5.864   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.675  -5.319   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.465  -3.793   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.209  -5.453   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.534  -6.239   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.895  -4.742   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.071  -6.143   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.385  -7.522   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.596  -9.048   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.124 -10.514   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.063 -11.629   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.442 -12.315   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.815 -13.149   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.622 -12.174   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.088 -12.040   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.764 -11.254   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.912  -9.971   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.472 -10.516   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.702  -8.446   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.174  -6.980   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26   49                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   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   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   34   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   40   44                                                  
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                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1R,2S,5R,8S,12R,15R,19R,21R,23R,26R,28R,31Z)-19-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-(propan-2-yl)-22,27-dioxapentacyclo[16.14.0.0,.0,.0,]dotriaconta-17,31-diene-2-carboxylic acid	Generator

Chemical Formula

C₄₁H₆₂O₈

Average Mass

682.9390 Da

Monoisotopic Mass

682.44447 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12CC(=O)[C@H](CC(=O)[C@@H](C)CCC[C@@H](C)CC(=O)[C@@H]1CC(C)=C1[C@H]2\C=C(C)/CC[C@H]2O[C@]2(C)CC[C@H]2O[C@]2(C)C[C@H]1O)C(C)C

InChI Identifier

InChI=1S/C41H62O8/c1-23(2)28-20-31(42)26(5)12-10-11-24(3)18-32(43)29-19-27(6)37-30(41(29,22-33(28)44)38(46)47-9)17-25(4)13-14-35-39(7,48-35)16-15-36-40(8,49-36)21-34(37)45/h17,23-24,26,28-30,34-36,45H,10-16,18-22H2,1-9H3/b25-17-/t24-,26+,28-,29+,30-,34-,35-,36-,39-,40-,41-/m1/s1

InChI Key

YHGSUJXFDCEMBD-ZOJPJJPHSA-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 tortuosum	LOTUS Database	35616633

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162927267

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,5r,8s,12r,15r,19r,21r,23r,26r,28r,31z)-19-hydroxy-5-isopropyl-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-22,27-dioxapentacyclo[16.14.0.0²,¹⁵.0²¹,²³.0²⁶,²⁸]dotriaconta-17,31-diene-2-carboxylate (NP0250936)

MOL for NP0250936 (methyl (1r,2s,5r,8s,12r,15r,19r,21r,23r,26r,28r,31z)-19-hydroxy-5-isopropyl-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-22,27-dioxapentacyclo[16.14.0.0²,¹⁵.0²¹,²³.0²⁶,²⁸]dotriaconta-17,31-diene-2-carboxylate)

3D MOL for NP0250936 (methyl (1r,2s,5r,8s,12r,15r,19r,21r,23r,26r,28r,31z)-19-hydroxy-5-isopropyl-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-22,27-dioxapentacyclo[16.14.0.0²,¹⁵.0²¹,²³.0²⁶,²⁸]dotriaconta-17,31-diene-2-carboxylate)

3D SDF for NP0250936 (methyl (1r,2s,5r,8s,12r,15r,19r,21r,23r,26r,28r,31z)-19-hydroxy-5-isopropyl-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-22,27-dioxapentacyclo[16.14.0.0²,¹⁵.0²¹,²³.0²⁶,²⁸]dotriaconta-17,31-diene-2-carboxylate)

3D-SDF for NP0250936 (methyl (1r,2s,5r,8s,12r,15r,19r,21r,23r,26r,28r,31z)-19-hydroxy-5-isopropyl-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-22,27-dioxapentacyclo[16.14.0.0²,¹⁵.0²¹,²³.0²⁶,²⁸]dotriaconta-17,31-diene-2-carboxylate)

PDB for NP0250936 (methyl (1r,2s,5r,8s,12r,15r,19r,21r,23r,26r,28r,31z)-19-hydroxy-5-isopropyl-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-22,27-dioxapentacyclo[16.14.0.0²,¹⁵.0²¹,²³.0²⁶,²⁸]dotriaconta-17,31-diene-2-carboxylate)

3D PDB for NP0250936 (methyl (1r,2s,5r,8s,12r,15r,19r,21r,23r,26r,28r,31z)-19-hydroxy-5-isopropyl-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-22,27-dioxapentacyclo[16.14.0.0²,¹⁵.0²¹,²³.0²⁶,²⁸]dotriaconta-17,31-diene-2-carboxylate)

SMILES for NP0250936 (methyl (1r,2s,5r,8s,12r,15r,19r,21r,23r,26r,28r,31z)-19-hydroxy-5-isopropyl-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-22,27-dioxapentacyclo[16.14.0.0²,¹⁵.0²¹,²³.0²⁶,²⁸]dotriaconta-17,31-diene-2-carboxylate)

INCHI for NP0250936 (methyl (1r,2s,5r,8s,12r,15r,19r,21r,23r,26r,28r,31z)-19-hydroxy-5-isopropyl-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-22,27-dioxapentacyclo[16.14.0.0²,¹⁵.0²¹,²³.0²⁶,²⁸]dotriaconta-17,31-diene-2-carboxylate)

Structure for NP0250936 (methyl (1r,2s,5r,8s,12r,15r,19r,21r,23r,26r,28r,31z)-19-hydroxy-5-isopropyl-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-22,27-dioxapentacyclo[16.14.0.0²,¹⁵.0²¹,²³.0²⁶,²⁸]dotriaconta-17,31-diene-2-carboxylate)

3D Structure for NP0250936 (methyl (1r,2s,5r,8s,12r,15r,19r,21r,23r,26r,28r,31z)-19-hydroxy-5-isopropyl-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-22,27-dioxapentacyclo[16.14.0.0²,¹⁵.0²¹,²³.0²⁶,²⁸]dotriaconta-17,31-diene-2-carboxylate)