NP-MRD: Showing NP-Card for 4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate (NP0314255)

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Record Information

Version

2.0

Created at

2022-09-11 12:15:47 UTC

Updated at

2022-09-11 12:15:47 UTC

NP-MRD ID

NP0314255

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate

Description

4-{[4-(Hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]Tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. 4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate is found in Eupatorium hyssopifolium. 4-{[4-(Hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]Tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241504282D          

 47 49  0  0  0  0            999 V2000
   -7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    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
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440  -13.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455  -16.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7251  -16.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3126  -16.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3895  -15.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5825  -15.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.8500    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
  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  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
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 29 46  1  0  0  0  0
 40 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
   -7.3338   -1.6294    3.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8034   -0.6319    2.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6971    0.4011    3.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2395    0.4239    4.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8573    1.3768    2.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6406    1.2536    1.6067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5113    2.1033    0.4413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5790    3.1727    0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4223    2.3035   -0.5679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9610    3.0830   -1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7511    3.7174   -1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4974    1.3401   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9235    0.3265   -1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0378   -1.0580   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0411   -1.7640   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3923   -3.1708   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6726   -1.2964   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4017   -0.7634    0.7659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3359    0.1940    0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611   -0.0477    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496   -1.1451    1.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9940    0.9134    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    2.1816    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.7805    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -0.3252    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -0.8912    1.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -0.1999    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    1.0180    1.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185   -0.9359    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175   -0.8783   -0.9774 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3984   -1.4111   -0.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    0.5359   -1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    1.2095   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196    0.4806   -2.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    1.1819   -2.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    0.4786   -3.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933   -0.9427   -3.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0365   -0.9912   -1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616   -2.3936   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806   -2.8163    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0440   -2.4768    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4724   -1.2022    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5240    0.0429    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1306    1.2459    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092    1.7747    2.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023    0.9064    3.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6003   -0.2418    1.4356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5934   -1.7715    4.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6758   -2.3574    3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8425    1.4755    2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978    2.6166    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7222    3.9015   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9780    2.4602   -2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675    3.2615   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2779    1.9136   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0381    0.8925   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4425    0.3501   -2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8569    0.5171   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0331   -1.5278   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4715   -3.2672   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1607   -3.8333   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8321   -3.4725    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0036   -2.1926   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057   -0.5507   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809   -1.6135    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    2.7676    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890    2.7652    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    1.8988   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    1.6178    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -1.1361    2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    0.0705    3.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -1.9802    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -0.4882    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -1.4998   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -1.3112   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    0.5901   -2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    1.1582   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    2.2622   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794    1.2046   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884   -0.5317   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679    0.4444   -3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    1.2958   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    2.2222   -2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610    0.5259   -4.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1811    0.9955   -3.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -1.3721   -3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741   -1.5345   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0367   -0.5107   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081   -0.4168   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9141   -2.8275   -2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9103   -2.8566   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2120   -3.2577    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7661   -1.0495    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061   -1.3506    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0069   -0.0647   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4221    0.3664    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1471    2.0909    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2196    1.0322    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0780    2.7250    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    2.1016    2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2110    0.0832    3.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4675    0.5262    3.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    1.5528    4.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4984   -0.6419    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 45  1  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 30  1  0
 30 31  1  0
 30 29  1  0
 29 27  1  0
 27 28  2  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 22  2  0
 22 23  1  0
 22 20  1  0
 20 21  2  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 15  1  0
 15 16  1  0
 15 14  2  0
 14 13  1  0
 13 12  1  0
 12  9  1  0
  9 10  1  6
 10 11  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  2  3
  2 47  1  0
 47 18  1  0
  7  9  1  0
 47  6  1  0
 46104  1  0
 46105  1  0
 46106  1  0
 45102  1  0
 45103  1  0
 44100  1  0
 44101  1  0
 43 98  1  0
 43 99  1  0
 42 96  1  0
 42 97  1  0
 41 94  1  0
 41 95  1  0
 40 92  1  0
 40 93  1  0
 39 90  1  0
 39 91  1  0
 38 88  1  0
 38 89  1  0
 37 86  1  0
 37 87  1  0
 36 84  1  0
 36 85  1  0
 35 82  1  0
 35 83  1  0
 34 80  1  0
 34 81  1  0
 33 78  1  0
 33 79  1  0
 32 76  1  0
 32 77  1  0
 30 74  1  6
 31 75  1  0
 29 72  1  0
 29 73  1  0
 25 70  1  0
 25 71  1  0
 24 69  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 18 65  1  1
 17 63  1  0
 17 64  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 14 59  1  0
 13 57  1  0
 13 58  1  0
 12 55  1  0
 12 56  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
  7 51  1  6
  6 50  1  1
  1 48  1  0
  1 49  1  0
 47107  1  6
M  END


  Mrv1533004241504282D          

 47 49  0  0  0  0            999 V2000
   -7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    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
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440  -13.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455  -16.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7251  -16.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3126  -16.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3895  -15.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5825  -15.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.8500    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
  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  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
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 29 46  1  0  0  0  0
 40 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314255

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(O)CC(=O)OCC=C(C)C(=O)OC1CC(C)=CCCC2(CO)OC2C2OC(=O)C(=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30(40)25-32(41)44-23-21-28(3)36(42)45-31-24-27(2)19-18-22-38(26-39)35(47-38)34-33(31)29(4)37(43)46-34/h19,21,30-31,33-35,39-40H,4-18,20,22-26H2,1-3H3

> <INCHI_KEY>
MVHKLUNQRGAKNA-UHFFFAOYSA-N

> <FORMULA>
C38H60O9

> <MOLECULAR_WEIGHT>
660.889

> <EXACT_MASS>
660.423733512

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.20102322101829

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate

> <ALOGPS_LOGP>
6.86

> <JCHEM_LOGP>
8.190767075

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.07578081315334

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.204146249710586

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987580428496983

> <JCHEM_POLAR_SURFACE_AREA>
131.89000000000001

> <JCHEM_REFRACTIVITY>
181.58069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -13.337 -26.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003 -26.950   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669 -26.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336 -26.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002 -26.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -26.950   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001 -26.950   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -26.950   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000 -26.180   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -26.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -26.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -26.950   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668 -28.490   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -26.950   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336 -28.490   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.669 -26.180   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.003 -26.950   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670 -26.950   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.004 -24.640   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      17.338 -26.950   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.672 -26.180   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.005 -25.410   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.339 -26.180   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.109 -24.846   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      21.339 -23.513   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      22.673 -26.950   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.005 -28.490   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.685 -29.996   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      18.153 -30.157   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.383 -31.491   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.527 -28.750   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.021 -28.430   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.672 -27.720   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.004 -23.100   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   46                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   47                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38   39                                             
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   35   40                                                  
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   29   40                                                  
CONECT   47   31                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Value	Source
4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0,]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoic acid	Generator
4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoic acid	Generator

Chemical Formula

C₃₈H₆₀O₉

Average Mass

660.8890 Da

Monoisotopic Mass

660.42373 Da

IUPAC Name

4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate

Traditional Name

4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(O)CC(=O)OCC=C(C)C(=O)OC1CC(C)=CCCC2(CO)OC2C2OC(=O)C(=C)C12

InChI Identifier

InChI=1S/C38H60O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30(40)25-32(41)44-23-21-28(3)36(42)45-31-24-27(2)19-18-22-38(26-39)35(47-38)34-33(31)29(4)37(43)46-34/h19,21,30-31,33-35,39-40H,4-18,20,22-26H2,1-3H3

InChI Key

MVHKLUNQRGAKNA-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
Eupatorium hyssopifolium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Germacranolides and derivatives

Alternative Parents

Substituents

Germacranolide
Germacrane sesquiterpenoid
Sesquiterpenoid
Long chain fatty alcohol
Fatty alcohol
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Gamma butyrolactone
Fatty acyl
Hydroxy acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.86	ALOGPS
logP	8.19	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	14.2	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	131.89 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	181.58 m³·mol⁻¹	ChemAxon
Polarizability	77.2 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

73823164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate (NP0314255)

MOL for NP0314255 (4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate)

3D MOL for NP0314255 (4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate)

3D SDF for NP0314255 (4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate)

3D-SDF for NP0314255 (4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate)

PDB for NP0314255 (4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate)

3D PDB for NP0314255 (4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate)

SMILES for NP0314255 (4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate)

INCHI for NP0314255 (4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate)

Structure for NP0314255 (4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate)

3D Structure for NP0314255 (4-{[4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-10-yl]oxy}-3-methyl-4-oxobut-2-en-1-yl 3-hydroxyoctadecanoate)