NP-MRD: Showing NP-Card for trichinenlide E (NP0043749)

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Record Information

Version

2.0

Created at

2021-06-21 01:04:18 UTC

Updated at

2021-06-30 00:19:37 UTC

NP-MRD ID

NP0043749

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trichinenlide E

Provided By

JEOL Database JEOL Logo

Description

trichinenlide E is found in Trichilia sinensis. trichinenlide E was first documented in 2013 (Xu, J. -B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103043D          

 81 86  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    1.8847    0.3434    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370    1.3102   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -0.1487    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062   -1.5503   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538    1.5614   -4.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    3.2078   -4.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    0.2108   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -1.6100   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -0.0654   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.1131   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 23  1  0
 23 21  1  0
 21 19  1  0
 19 28  1  0
 12  9  1  0
 31 33  1  0
 43 42  1  0
 42 40  1  0
 40 39  1  0
 39 33  1  0
 23 25  1  0
 33 34  1  0
 27 25  1  0
 31 32  1  1
  7  5  1  0
 43 81  1  6
 12 13  1  0
  9 10  1  6
  3  2  2  0
  9 11  1  0
 13 15  1  0
 12 58  1  6
 40 41  2  0
 34 38  2  0
 21 22  2  0
  8  7  1  0
 28 27  1  0
  2  1  1  0
 38 37  1  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
  5  3  1  0
 15 16  2  0
  5  6  2  0
 15 17  1  0
 12 19  1  0
 17 18  1  0
 28 29  2  0
 19 20  1  1
 27 43  1  0
 23 24  1  1
 31 30  1  0
 27 26  1  1
 25 26  1  0
 30 29  1  0
  3  4  1  0
 31 43  1  0
 13 14  1  0
  2 47  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  8 51  1  1
 25 68  1  6
 13 59  1  6
 30 70  1  0
 30 71  1  0
 29 69  1  0
 42 79  1  0
 42 80  1  0
 33 75  1  1
 32 72  1  0
 32 73  1  0
 32 74  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 11 57  1  0
 38 78  1  0
 36 77  1  0
 35 76  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 24 67  1  0
  4 48  1  0
  4 49  1  0
  4 50  1  0
 14 60  1  0
M  END


  Mrv1652306212103043D          

 81 86  0  0  0  0            999 V2000
   -6.5331    1.6613   -3.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0806    1.2931   -2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7083    1.5385   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0128    2.2669   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1291    1.0837    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7468    1.1344    1.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8676    0.6119    0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287    0.2455    1.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8907   -1.3065    1.4477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5386   -1.8310    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630   -1.9864    1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -1.7500    2.5058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3658   -1.9746    3.9323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7203   -0.7143    4.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   -2.8416    4.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391   -2.5496    6.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -3.9797    4.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -4.8470    5.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -0.7764    2.5056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5073   -1.0232    3.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    0.6562    2.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    1.3991    3.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801    1.1510    1.5214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3091    2.4987    1.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    1.1761    0.2949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6899    1.6692    0.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705    0.2888    0.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6798   -0.8449    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -1.8847    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -1.9500   -0.2469 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3319   -0.5740   -0.9422 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2510    0.2809   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -0.8118   -2.3239 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6709    0.3906   -2.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886    1.4378   -3.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103    2.2914   -4.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    1.8436   -3.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    0.6926   -2.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -1.4420   -3.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -1.0052   -3.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -1.0409   -4.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -0.6583   -2.1693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0362    0.1154   -1.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8316    2.3768   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5447    0.7663   -4.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326    2.0977   -3.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330    0.7569   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3697    2.7216   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7900    1.5813   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9112    3.0801   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277    0.4867    2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -1.2395   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079   -2.8749    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956   -1.7876   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518   -3.0725    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336   -1.5974    2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817   -1.8098    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -2.7341    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -2.5538    3.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -0.8033    5.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427   -5.7175    4.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -4.3419    5.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -5.1907    5.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -2.0671    3.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -0.7437    4.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -0.4107    3.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    2.8635    2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    1.5498   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -2.7261    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554   -2.3456    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002   -2.6931   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    0.3434    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370    1.3102   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -0.1487    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062   -1.5503   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538    1.5614   -4.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    3.2078   -4.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    0.2108   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -1.6100   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -0.0654   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.1131   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
  8 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 28  1  0  0  0  0
 12  9  1  0  0  0  0
 31 33  1  0  0  0  0
 43 42  1  0  0  0  0
 42 40  1  0  0  0  0
 40 39  1  0  0  0  0
 39 33  1  0  0  0  0
 23 25  1  0  0  0  0
 33 34  1  0  0  0  0
 27 25  1  0  0  0  0
 31 32  1  1  0  0  0
  7  5  1  0  0  0  0
 43 81  1  6  0  0  0
 12 13  1  0  0  0  0
  9 10  1  6  0  0  0
  3  2  2  0  0  0  0
  9 11  1  0  0  0  0
 13 15  1  0  0  0  0
 12 58  1  6  0  0  0
 40 41  2  0  0  0  0
 34 38  2  0  0  0  0
 21 22  2  0  0  0  0
  8  7  1  0  0  0  0
 28 27  1  0  0  0  0
  2  1  1  0  0  0  0
 38 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  2  0  0  0  0
 35 34  1  0  0  0  0
  5  3  1  0  0  0  0
 15 16  2  0  0  0  0
  5  6  2  0  0  0  0
 15 17  1  0  0  0  0
 12 19  1  0  0  0  0
 17 18  1  0  0  0  0
 28 29  2  0  0  0  0
 19 20  1  1  0  0  0
 27 43  1  0  0  0  0
 23 24  1  1  0  0  0
 31 30  1  0  0  0  0
 27 26  1  1  0  0  0
 25 26  1  0  0  0  0
 30 29  1  0  0  0  0
  3  4  1  0  0  0  0
 31 43  1  0  0  0  0
 13 14  1  0  0  0  0
  2 47  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  8 51  1  1  0  0  0
 25 68  1  6  0  0  0
 13 59  1  6  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 29 69  1  0  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
 33 75  1  1  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 38 78  1  0  0  0  0
 36 77  1  0  0  0  0
 35 76  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 24 67  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
 14 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043749

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)OC([H])([H])[H])[C@]1([H])[C@@]2(C(=O)[C@@](O[H])([C@@]3([H])O[C@@]33C2=C([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@@]32[H])C2=C([H])OC([H])=C2[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O11/c1-8-15(2)23(35)42-26-28(3,4)21(20(34)24(36)39-7)30(6)17-9-11-29(5)18(32(17)27(43-32)31(26,38)25(30)37)13-19(33)41-22(29)16-10-12-40-14-16/h8-10,12,14,18,20-22,26-27,34,38H,11,13H2,1-7H3/b15-8+/t18-,20+,21+,22+,26+,27-,29-,30-,31+,32-/m1/s1

> <INCHI_KEY>
LSCRAZZFJXZTBK-BVAZSVSISA-N

> <FORMULA>
C32H38O11

> <MOLECULAR_WEIGHT>
598.645

> <EXACT_MASS>
598.241412044

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
60.846319452988794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5R,9R,10R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadec-12-en-17-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.0705633456666654

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.429274730064925

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.068660022512423

> <JCHEM_PKA_STRONGEST_BASIC>
-2.871689260544815

> <JCHEM_POLAR_SURFACE_AREA>
162.1

> <JCHEM_REFRACTIVITY>
148.5694

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,9R,10R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadec-12-en-17-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 86  0  0  0  0  0  0  0  0999 V2000
   -6.5331    1.6613   -3.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0806    1.2931   -2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7083    1.5385   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0128    2.2669   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1291    1.0837    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7468    1.1344    1.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8676    0.6119    0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287    0.2455    1.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8907   -1.3065    1.4477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5386   -1.8310    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630   -1.9864    1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -1.7500    2.5058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3658   -1.9746    3.9323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7203   -0.7143    4.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   -2.8416    4.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391   -2.5496    6.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -3.9797    4.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -4.8470    5.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3091    2.4987    1.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6899    1.6692    0.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705    0.2888    0.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6798   -0.8449    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -1.8847    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -1.9500   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -0.5740   -0.9422 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2510    0.2809   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -0.8118   -2.3239 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6709    0.3906   -2.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886    1.4378   -3.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103    2.2914   -4.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    1.8436   -3.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    0.6926   -2.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -1.4420   -3.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -1.0052   -3.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -1.0409   -4.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -0.6583   -2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362    0.1154   -1.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8316    2.3768   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5447    0.7663   -4.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326    2.0977   -3.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330    0.7569   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3697    2.7216   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9112    3.0801   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277    0.4867    2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -1.2395   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079   -2.8749    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956   -1.7876   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518   -3.0725    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336   -1.5974    2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817   -1.8098    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -2.7341    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -2.5538    3.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -0.8033    5.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427   -5.7175    4.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -4.3419    5.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -5.1907    5.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -2.0671    3.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -0.7437    4.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -0.4107    3.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    2.8635    2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    1.5498   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -2.7261    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554   -2.3456    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002   -2.6931   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    0.3434    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370    1.3102   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -0.1487    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062   -1.5503   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538    1.5614   -4.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    3.2078   -4.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    0.2108   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -1.6100   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -0.0654   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.1131   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 23  1  0
 23 21  1  0
 21 19  1  0
 19 28  1  0
 12  9  1  0
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 43 42  1  0
 42 40  1  0
 40 39  1  0
 39 33  1  0
 23 25  1  0
 33 34  1  0
 27 25  1  0
 31 32  1  1
  7  5  1  0
 43 81  1  6
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  9 10  1  6
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 13 15  1  0
 12 58  1  6
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 34 38  2  0
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  8  7  1  0
 28 27  1  0
  2  1  1  0
 38 37  1  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
  5  3  1  0
 15 16  2  0
  5  6  2  0
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 25 26  1  0
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  3  4  1  0
 31 43  1  0
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  1 44  1  0
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 33 75  1  1
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 32 73  1  0
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 10 52  1  0
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 10 54  1  0
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 35 76  1  0
 18 61  1  0
 18 62  1  0
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 20 64  1  0
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 24 67  1  0
  4 48  1  0
  4 49  1  0
  4 50  1  0
 14 60  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.533   1.661  -3.451  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.081   1.293  -2.074  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.708   1.539  -0.904  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.013   2.267  -0.748  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.129   1.084   0.403  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.747   1.134   1.456  0.00  0.00           O+0
HETATM    7  O   UNK     0      -4.868   0.612   0.247  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.129   0.246   1.443  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.891  -1.307   1.448  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.539  -1.831   0.037  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.263  -1.986   1.736  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.762  -1.750   2.506  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.366  -1.975   3.932  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.720  -0.714   4.478  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.528  -2.842   4.889  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.339  -2.550   6.064  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.097  -3.980   4.282  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.351  -4.847   5.138  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.501  -0.776   2.506  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.507  -1.023   3.669  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.030   0.656   2.683  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.742   1.399   3.624  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.880   1.151   1.521  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.309   2.499   1.759  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.008   1.176   0.295  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.690   1.669   0.582  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.771   0.289   0.185  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.680  -0.845   1.171  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.153  -1.885   0.931  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.093  -1.950  -0.247  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.332  -0.574  -0.942  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.251   0.281  -0.030  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.007  -0.812  -2.324  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.671   0.391  -2.947  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.089   1.438  -3.722  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.110   2.291  -4.066  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.287   1.844  -3.566  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.020   0.693  -2.902  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.127  -1.442  -3.280  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.141  -1.005  -3.432  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.709  -1.041  -4.517  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.873  -0.658  -2.169  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.036   0.115  -1.157  0.00  0.00           C+0
HETATM   44  H   UNK     0      -5.832   2.377  -3.891  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.545   0.766  -4.082  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.533   2.098  -3.487  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.133   0.757  -2.070  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.370   2.722  -1.675  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.790   1.581  -0.394  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.911   3.080  -0.021  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.728   0.487   2.332  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.766  -1.240  -0.430  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.208  -2.875   0.066  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.396  -1.788  -0.646  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.152  -3.072   1.833  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.734  -1.597   2.645  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.982  -1.810   0.927  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.403  -2.734   2.176  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.291  -2.554   3.876  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.705  -0.803   5.454  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.043  -5.718   4.553  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.452  -4.342   5.507  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.973  -5.191   5.970  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.185  -2.067   3.727  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.924  -0.744   4.642  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.396  -0.411   3.549  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.683   2.864   2.418  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.502   1.550  -0.591  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.212  -2.726   1.617  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.055  -2.346   0.103  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.700  -2.693  -0.951  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.885   0.343   1.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.337   1.310  -0.394  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.258  -0.149   0.020  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.806  -1.550  -2.167  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.054   1.561  -4.011  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.162   3.208  -4.638  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.879   0.211  -2.453  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.230  -1.610  -1.767  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.755  -0.065  -2.439  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.143   1.113  -1.582  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1   47                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3   48   49   50                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    9   23    7   51                                             
CONECT    9    8   12   10   11                                             
CONECT   10    9   52   53   54                                             
CONECT   11    9   55   56   57                                             
CONECT   12    9   13   58   19                                             
CONECT   13   12   15   14   59                                             
CONECT   14   13   60                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   61   62   63                                             
CONECT   19   21   28   12   20                                             
CONECT   20   19   64   65   66                                             
CONECT   21   23   19   22                                                  
CONECT   22   21                                                            
CONECT   23    8   21   25   24                                             
CONECT   24   23   67                                                       
CONECT   25   23   27   26   68                                             
CONECT   26   27   25                                                       
CONECT   27   25   28   43   26                                             
CONECT   28   19   27   29                                                  
CONECT   29   28   30   69                                                  
CONECT   30   31   29   70   71                                             
CONECT   31   33   32   30   43                                             
CONECT   32   31   72   73   74                                             
CONECT   33   31   39   34   75                                             
CONECT   34   33   38   35                                                  
CONECT   35   36   34   76                                                  
CONECT   36   37   35   77                                                  
CONECT   37   38   36                                                       
CONECT   38   34   37   78                                                  
CONECT   39   40   33                                                       
CONECT   40   42   39   41                                                  
CONECT   41   40                                                            
CONECT   42   43   40   79   80                                             
CONECT   43   42   81   27   31                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    8                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   38                                                            
CONECT   79   42                                                            
CONECT   80   42                                                            
CONECT   81   43                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  172    0
END

RDKit          3D

81 86  0  0  0  0  0  0  0  0999 V2000
   -6.5331    1.6613   -3.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0806    1.2931   -2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₁₁

Average Mass

598.6450 Da

Monoisotopic Mass

598.24141 Da

IUPAC Name

(1S,2R,4S,5R,9R,10R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadec-12-en-17-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C(=O)OC([H])([H])[H])[C@]1([H])[C@@]2(C(=O)[C@@](O[H])([C@@]3([H])O[C@@]33C2=C([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@@]32[H])C2=C([H])OC([H])=C2[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H38O11/c1-8-15(2)23(35)42-26-28(3,4)21(20(34)24(36)39-7)30(6)17-9-11-29(5)18(32(17)27(43-32)31(26,38)25(30)37)13-19(33)41-22(29)16-10-12-40-14-16/h8-10,12,14,18,20-22,26-27,34,38H,11,13H2,1-7H3/b15-8+/t18-,20+,21+,22+,26+,27-,29-,30-,31+,32-/m1/s1

InChI Key

LSCRAZZFJXZTBK-BVAZSVSISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trichilia sinensis	JEOL database	Xu, J. -B., et al, J. Nat. Prod. 76, 1872 (2013)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.21	ALOGPS
logP	3.07	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.07	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	162.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.57 m³·mol⁻¹	ChemAxon
Polarizability	60.85 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Xu, J. -B., et al. (2013). Xu, J. -B., et al, J. Nat. Prod. 76, 1872 (2013). J. Nat. Prod..

Showing NP-Card for trichinenlide E (NP0043749)

MOL for NP0043749 (trichinenlide E)

3D MOL for NP0043749 (trichinenlide E)

3D SDF for NP0043749 (trichinenlide E)

3D-SDF for NP0043749 (trichinenlide E)

PDB for NP0043749 (trichinenlide E)

3D PDB for NP0043749 (trichinenlide E)

SMILES for NP0043749 (trichinenlide E)

INCHI for NP0043749 (trichinenlide E)

Structure for NP0043749 (trichinenlide E)

3D Structure for NP0043749 (trichinenlide E)