NP-MRD: Showing NP-Card for [9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-22,23-bis[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-21-yl](furan-3-yl)methyl 2-methylpropanoate (NP0218015)

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Record Information

Version

2.0

Created at

2022-09-05 18:32:23 UTC

Updated at

2022-09-05 18:32:23 UTC

NP-MRD ID

NP0218015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-22,23-bis[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-21-yl](furan-3-yl)methyl 2-methylpropanoate

Description

[9,10-Dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-22,23-bis[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]Pentacosan-21-yl](furan-3-yl)methyl 2-methylpropanoate belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. [9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-22,23-bis[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-21-yl](furan-3-yl)methyl 2-methylpropanoate is found in Chukrasia tabularis. [9,10-Dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-22,23-bis[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]Pentacosan-21-yl](furan-3-yl)methyl 2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513472D          

 61 69  0  0  0  0            999 V2000
    4.6495    4.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1210    3.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316    2.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135    1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6970    1.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0313    1.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7528    2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7734    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992    1.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    3.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    4.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    0.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    1.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052    3.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266   -0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    0.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -1.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487   -1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -2.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406   -2.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738   -3.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -2.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123   -1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019   -1.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357   -1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5680   -1.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6833   -0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054    0.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5735   -0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3363   -0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1528   -1.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297   -0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -0.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -1.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627   -0.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -0.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804   -0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474   -1.3292    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 46 52  1  0  0  0  0
 13 52  1  0  0  0  0
 52 53  1  0  0  0  0
 29 53  1  0  0  0  0
 42 53  1  0  0  0  0
 53 54  1  0  0  0  0
 31 54  1  0  0  0  0
 36 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 29 61  1  0  0  0  0
 34 61  1  0  0  0  0
 55 61  1  0  0  0  0
M  END

     RDKit          3D

117125  0  0  0  0  0  0  0  0999 V2000
    1.4733    5.1262   -1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    4.1701   -2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    3.9955   -2.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159    2.9274   -2.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    2.4119   -3.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    2.2400   -1.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    1.0555   -0.9023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5900    1.1980    0.1699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1665    2.4208   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    3.5263    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066    3.5440    1.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    4.7715   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    5.7598    1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055    4.5639   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220    0.0302   -0.1552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1007    0.5536   -1.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -0.6277   -1.8832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0145   -0.3373   -3.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729   -1.1253   -1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -1.3035    0.1134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5918   -1.3944    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   -1.4694    2.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3818   -1.4617    3.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369   -2.7547    1.9776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6838   -2.7425    2.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -2.5799    0.4867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5571   -3.5971   -0.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989   -2.5295    0.0197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4017   -3.4328   -1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9671   -3.2144   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   -2.6559   -0.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -4.4299   -2.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -5.2607   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346   -5.3175   -2.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -1.3716   -0.5807 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3914   -0.1449   -0.6394 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4282   -0.0906   -1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169    0.2112    0.6448 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1712   -0.6558    0.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290   -1.3567    2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -1.1628    2.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059   -2.2762    2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -1.6065    2.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -3.5825    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    1.6073    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    2.6490    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9119   -1.2001   -0.5860 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.6308   -0.3841    2.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7281    0.7219    3.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767    1.5784    2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516    2.0125    3.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560    1.8710    1.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383    1.0592    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   -0.0515    0.6732 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7660    5.9334   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    5.6008   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    4.5866   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    4.6427   -3.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    4.3990   -3.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522    2.9503   -2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862    4.5933   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    0.8092   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771    1.1955    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084    5.2505   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    6.8075    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997    5.6559    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1085    4.0730   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7283    5.5422   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0303   -2.4185    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161513472D          

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M  END
> <DATABASE_ID>
NP0218015

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC(C1=COC=C1)C1(C)C(OC(=O)C(C)C)C(OC(=O)C(C)C)C23OC4(C)OC22C(OC(=O)C(C12)=C(O)C(C)C)C1(O)C(O)C2(C)CC1(O4)C31COC(=O)CC21

> <INCHI_IDENTIFIER>
InChI=1S/C44H56O17/c1-18(2)26(46)25-27-38(10,28(22-12-13-53-15-22)55-31(47)19(3)4)29(56-32(48)20(5)6)30(57-33(49)21(7)8)44-40-17-54-24(45)14-23(40)37(9)16-41(40)42(52,35(37)51)36(58-34(25)50)43(27,44)60-39(11,59-41)61-44/h12-13,15,18-21,23,27-30,35-36,46,51-52H,14,16-17H2,1-11H3

> <INCHI_KEY>
QAIBFHVFGBNVER-UHFFFAOYSA-N

> <FORMULA>
C44H56O17

> <MOLECULAR_WEIGHT>
856.915

> <EXACT_MASS>
856.351750343

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
84.809045929923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-22,23-bis[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-21-yl](furan-3-yl)methyl 2-methylpropanoate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
4.323639072333329

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.911807209116416

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.491788843953039

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8625843039172802

> <JCHEM_POLAR_SURFACE_AREA>
233.01999999999995

> <JCHEM_REFRACTIVITY>
203.84900000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-22,23-bis[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-21-yl](furan-3-yl)methyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       8.679   9.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.842   7.306   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.053   7.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.225   6.227   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.426   7.325   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.886   4.617   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.038   2.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.501   3.037   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.774   2.170   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.992   3.112   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.472   4.562   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.933   4.515   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.777   1.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.225   1.244   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.357   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.399   3.277   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.152   4.802   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.498   4.559   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.922   6.545   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.186   7.414   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.035   7.921   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.333   0.416   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.633   1.781   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.519   3.305   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.073   3.619   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.198   4.637   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.563   4.415   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.930   6.340   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.263  -1.359   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.341   0.221   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.342  -0.772   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.715   0.144   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.922  -2.005   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.184  -3.428   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.684  -4.535   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.422  -5.300   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.924  -6.858   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.030  -5.571   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.410  -7.146   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.647  -4.139   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.854  -5.228   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.103  -3.159   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.764  -3.423   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.947  -2.367   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.127  -3.434   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.591  -0.886   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.342  -0.555   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      14.383   1.152   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      16.004  -0.889   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.428  -0.050   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.085  -2.121   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.069  -0.535   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.753  -1.621   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.234  -0.261   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.308  -3.592   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.822  -3.065   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.427  -1.557   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.797  -1.506   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       4.462  -0.436   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       5.937  -0.860   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.622  -2.481   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13    7   14   15   52                                             
CONECT   14   13                                                            
CONECT   15   13   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   15   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   22   30   53   61                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33   54                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   40   61                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38   55                                             
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   34   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43   53                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   52                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   46   13   53                                                  
CONECT   53   52   29   42   54                                             
CONECT   54   53   31                                                       
CONECT   55   36   56   61                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   29   34   55                                             
MASTER        0    0    0    0    0    0    0    0   61    0  138    0
END

View in JSmol

Synonyms

Value	Source
[9,10-Dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-22,23-bis[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1,.0,.0,.0,.0,.0,]pentacosan-21-yl](furan-3-yl)methyl 2-methylpropanoic acid	Generator
[9,10-Dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-22,23-bis[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-21-yl](furan-3-yl)methyl 2-methylpropanoic acid	Generator

Chemical Formula

C₄₄H₅₆O₁₇

Average Mass

856.9150 Da

Monoisotopic Mass

856.35175 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OC(C1=COC=C1)C1(C)C(OC(=O)C(C)C)C(OC(=O)C(C)C)C23OC4(C)OC22C(OC(=O)C(C12)=C(O)C(C)C)C1(O)C(O)C2(C)CC1(O4)C31COC(=O)CC21

InChI Identifier

InChI=1S/C44H56O17/c1-18(2)26(46)25-27-38(10,28(22-12-13-53-15-22)55-31(47)19(3)4)29(56-32(48)20(5)6)30(57-33(49)21(7)8)44-40-17-54-24(45)14-23(40)37(9)16-41(40)42(52,35(37)51)36(58-34(25)50)43(27,44)60-39(11,59-41)61-44/h12-13,15,18-21,23,27-30,35-36,46,51-52H,14,16-17H2,1-11H3

InChI Key

QAIBFHVFGBNVER-UHFFFAOYSA-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
Chukrasia tabularis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Diterpene lactone
Diterpenoid
Pentacarboxylic acid or derivatives
1,3-dioxepane
Carboxylic acid orthoester
Delta valerolactone
Dioxepane
Delta_valerolactone
Ortho ester
Meta-dioxane
Oxane
Meta-dioxolane
Cyclic alcohol
Heteroaromatic compound
Vinylogous acid
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Lactone
Orthocarboxylic acid derivative
Secondary alcohol
Enol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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
logP	2.84	ALOGPS
logP	4.32	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.49	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	233.02 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	203.85 m³·mol⁻¹	ChemAxon
Polarizability	84.81 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0218015 ([9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-22,23-bis[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-21-yl](furan-3-yl)methyl 2-methylpropanoate)

3D MOL for NP0218015 ([9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-22,23-bis[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-21-yl](furan-3-yl)methyl 2-methylpropanoate)

3D SDF for NP0218015 ([9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-22,23-bis[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-21-yl](furan-3-yl)methyl 2-methylpropanoate)

3D-SDF for NP0218015 ([9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-22,23-bis[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-21-yl](furan-3-yl)methyl 2-methylpropanoate)

PDB for NP0218015 ([9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-22,23-bis[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-21-yl](furan-3-yl)methyl 2-methylpropanoate)

3D PDB for NP0218015 ([9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-22,23-bis[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-21-yl](furan-3-yl)methyl 2-methylpropanoate)

SMILES for NP0218015 ([9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-22,23-bis[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-21-yl](furan-3-yl)methyl 2-methylpropanoate)

INCHI for NP0218015 ([9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-22,23-bis[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-21-yl](furan-3-yl)methyl 2-methylpropanoate)

Structure for NP0218015 ([9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-22,23-bis[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-21-yl](furan-3-yl)methyl 2-methylpropanoate)