NP-MRD: Showing NP-Card for methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate (NP0294920)

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Record Information

Version

2.0

Created at

2022-09-10 03:40:31 UTC

Updated at

2022-09-10 03:40:31 UTC

NP-MRD ID

NP0294920

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate

Description

Methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]Pentadeca-1(13),6(15),11-triene-12-carboxylate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate is found in Antillogorgia acerosa. Methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]Pentadeca-1(13),6(15),11-triene-12-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171510142D          

 47 49  0  0  0  0            999 V2000
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9873  -11.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8059  -12.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6129  -12.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0254  -13.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4733  -13.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637  -14.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6636  -13.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4617  -13.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6796  -12.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0418  -14.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8399  -14.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1982  -15.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7857  -14.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9619  -14.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9172  -11.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6808  -11.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2650  -11.4694    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 26 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 24 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END

     RDKit          3D

105107  0  0  0  0  0  0  0  0999 V2000
   -7.5290   -0.1729    2.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417   -0.2172    2.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629    0.6286    3.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6095   -1.0826    1.3433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5703   -1.7998    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4577   -0.9093   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4212    0.3453   -0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2321    1.0517   -1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8541    0.0983   -1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3754   -1.1626   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7829   -2.4497   -1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4513   -2.6258   -3.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8209   -3.8815   -3.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0741    2.5190   -0.7543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4131    3.4743   -1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9280    3.2269   -2.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1864    4.9632   -1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6856    2.5806   -0.2333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8470    1.5587   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717    1.4906   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315    2.8839    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355    3.3569    0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7869    3.5855   -0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8773    0.3321   -0.0495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6403    0.8949    0.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556    0.6803   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.0293   -1.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    1.2595    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.3350    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -0.7781    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   -0.3968   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    0.4892   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    0.1443   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780    0.0467    0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790   -0.3024    1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726    0.7457    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1633    0.4925    1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8050   -0.7682    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9436   -0.7688   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6108   -2.0322   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9990   -2.2067   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8725   -1.0592   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2857   -1.2497   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2948   -1.3431    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823   -0.6550    0.9403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4764   -1.8180    0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2242   -0.7393    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9862    0.4683    3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -0.0360    3.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9188    1.0950    4.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942    1.3460    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993   -1.9863    2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3513   -2.3167    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1920   -2.6422   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6120    0.2563   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8307   -4.6630   -2.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1275   -4.1206   -4.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8452   -3.7674   -4.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7684    2.6891    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1376    4.0924   -3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9822    5.1075   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3809    5.3336   -2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1108    5.5036   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7429    2.1799    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3175    1.1945   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035   -0.1756   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530    2.0980    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    1.7865   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -0.0892    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    0.9188    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -1.4112   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -1.4987    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -1.4021   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -0.0352   -1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    1.5455   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014    0.7320   -2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    0.8685   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066   -0.8552   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    1.0972    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -0.5748    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.4200    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -1.2641    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736    0.9098    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4569    1.7403    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1812    0.5389    2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3403   -1.7015    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -0.7791    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9611   -2.8986   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4106   -3.1490   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9401   -1.1016   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4662   -0.0763   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7178   -2.1378   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8713   -0.3378   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3600   -1.2073    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6563   -0.5043    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8931   -2.3095    1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -0.3483    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367   -1.5703    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 44  1  0
 44 43  1  0
 43 42  1  0
 42 41  1  0
 41 40  1  0
 40 39  1  0
 39 38  1  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 27  1  0
 27 28  2  0
 27 26  1  0
 26 25  1  0
 25 46  1  0
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 46  4  1  0
  4  5  1  0
  5  6  1  0
  6 10  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  8 15  1  0
 15 19  1  0
 19 24  1  0
 24 22  1  0
 22 23  2  0
 22 21  1  0
 21 20  2  0
 15 16  1  0
 16 18  1  0
 16 17  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 21 25  1  0
  7  6  1  0
 20 19  1  0
 45101  1  0
 45102  1  0
 45103  1  0
 44 99  1  0
 44100  1  0
 43 97  1  0
 43 98  1  0
 42 95  1  0
 42 96  1  0
 41 93  1  0
 41 94  1  0
 40 91  1  0
 40 92  1  0
 39 89  1  0
 39 90  1  0
 38 87  1  0
 38 88  1  0
 37 85  1  0
 37 86  1  0
 36 83  1  0
 36 84  1  0
 35 81  1  0
 35 82  1  0
 34 79  1  0
 34 80  1  0
 33 77  1  0
 33 78  1  0
 32 75  1  0
 32 76  1  0
 31 73  1  0
 31 74  1  0
 30 71  1  0
 30 72  1  0
 29 69  1  0
 29 70  1  0
 25 68  1  6
 46104  1  1
 47105  1  0
  4 53  1  1
  5 54  1  0
  5 55  1  0
  9 56  1  0
 15 60  1  1
 19 66  1  1
 20 67  1  0
 18 63  1  0
 18 64  1  0
 18 65  1  0
 17 61  1  0
 17 62  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  1 48  1  0
  1 49  1  0
M  END


  Mrv1533004171510142D          

 47 49  0  0  0  0            999 V2000
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9873  -11.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8059  -12.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6129  -12.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0254  -13.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4733  -13.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637  -14.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6636  -13.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4617  -13.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6796  -12.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0418  -14.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8399  -14.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1982  -15.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7857  -14.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9619  -14.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9172  -11.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6808  -11.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2650  -11.4694    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 26 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 24 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0294920

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC1C(O)C(CC2=C(C=C(O2)C(C2OC(=O)C1=C2)C(C)=C)C(=O)OC)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C39H58O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(40)47-37-30-25-33(46-39(30)43)35(27(4)5)32-24-29(38(42)44-6)31(45-32)23-28(26(2)3)36(37)41/h24-25,28,33,35-37,41H,2,4,7-23H2,1,3,5-6H3

> <INCHI_KEY>
YVVIDKGYYJHJSZ-UHFFFAOYSA-N

> <FORMULA>
C39H58O8

> <MOLECULAR_WEIGHT>
654.885

> <EXACT_MASS>
654.413168828

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
77.10528484538284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate

> <ALOGPS_LOGP>
7.45

> <JCHEM_LOGP>
9.659672937333333

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.790999309620446

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.572986027129943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0456083732405705

> <JCHEM_POLAR_SURFACE_AREA>
112.27000000000001

> <JCHEM_REFRACTIVITY>
184.054

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      33.342 -25.410   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      34.676 -23.100   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      37.310 -21.560   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      38.838 -23.878   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.344 -23.558   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      41.114 -24.892   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      40.084 -26.036   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      40.010 -27.720   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.746 -27.302   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      42.305 -25.868   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      43.795 -25.477   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      44.202 -23.992   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      44.878 -26.572   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      46.368 -26.182   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.677 -28.490   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.343 -27.720   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      35.837 -28.040   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      35.067 -26.707   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      33.529 -26.626   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      36.009 -25.410   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.677 -30.030   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.343 -30.800   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      40.010 -30.800   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      39.045 -22.353   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.471 -21.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      37.828 -21.410   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   45                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   26   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   28   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   21   41                                                  
CONECT   41   40   36                                                       
CONECT   42   35   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   24   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Value	Source
Methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1,]pentadeca-1(13),6(15),11-triene-12-carboxylic acid	Generator
Methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylic acid	Generator

Chemical Formula

C₃₉H₅₈O₈

Average Mass

654.8850 Da

Monoisotopic Mass

654.41317 Da

IUPAC Name

methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate

Traditional Name

methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC1C(O)C(CC2=C(C=C(O2)C(C2OC(=O)C1=C2)C(C)=C)C(=O)OC)C(C)=C

InChI Identifier

InChI=1S/C39H58O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(40)47-37-30-25-33(46-39(30)43)35(27(4)5)32-24-29(38(42)44-6)31(45-32)23-28(26(2)3)36(37)41/h24-25,28,33,35-37,41H,2,4,7-23H2,1,3,5-6H3

InChI Key

YVVIDKGYYJHJSZ-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
Antillogorgia acerosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Furoic acid ester
Tricarboxylic acid or derivatives
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Fatty acid ester
2-furanone
Fatty acyl
Dihydrofuran
Furan
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Secondary alcohol
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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	7.45	ALOGPS
logP	9.66	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.27 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	184.05 m³·mol⁻¹	ChemAxon
Polarizability	77.11 Å³	ChemAxon
Number of Rings	3	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]

Showing NP-Card for methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate (NP0294920)

MOL for NP0294920 (methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

3D MOL for NP0294920 (methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

3D SDF for NP0294920 (methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

3D-SDF for NP0294920 (methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

PDB for NP0294920 (methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

3D PDB for NP0294920 (methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

SMILES for NP0294920 (methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

INCHI for NP0294920 (methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

Structure for NP0294920 (methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

3D Structure for NP0294920 (methyl 8-hydroxy-7-(octadecanoyloxy)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)