NP-MRD: Showing NP-Card for Iso-D8646-2-6 (NP0010734)

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Record Information

Version

2.0

Created at

2021-01-05 20:35:51 UTC

Updated at

2021-07-15 17:06:55 UTC

NP-MRD ID

NP0010734

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Iso-D8646-2-6

Provided By

NPAtlas

Description

CHEMBL2016683 belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Iso-D8646-2-6 is found in Epicoccum. Iso-D8646-2-6 was first documented in 2012 (PMID: 22487178). Based on a literature review very few articles have been published on CHEMBL2016683.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121343D          

 88 89  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 88 89  0  0  0  0  0  0  0  0999 V2000
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   -8.5591   -0.9493   -2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955   -0.8445   -4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318   -2.5643   -3.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1808   -1.6230   -4.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775   -0.0067   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -1.6864   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715   -0.0139   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -1.6407   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   -0.0466   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -1.7177   -2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -0.1546   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -1.8305   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -0.2452   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982   -1.9132   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    0.1892    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8715    1.1938    2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8823   -0.6213    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776    0.6078    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1985    3.0607    2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4160    3.4009    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020    1.9421    3.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0932    0.7870    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    2.0008   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7594   -1.2454    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8312    0.3635   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   -0.5554   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5880   -2.5780   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996   -1.2453    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 27 39  1  0
 39 40  2  0
 39 41  1  0
  9 42  1  0
 42 43  2  0
 42 44  1  0
 41 23  1  0
 37 28  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  6
  4 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  1
  7 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
 10 61  1  0
 12 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 16 68  1  0
 17 69  1  0
 18 70  1  0
 19 71  1  0
 20 72  1  0
 21 73  1  0
 22 74  1  0
 24 75  1  0
 26 76  1  0
 28 77  1  1
 30 78  1  1
 31 79  1  0
 31 80  1  0
 32 81  1  0
 33 82  1  1
 34 83  1  0
 35 84  1  1
 36 85  1  0
 37 86  1  6
 38 87  1  0
 44 88  1  0
M  END


  Mrv1652307012121343D          

 88 89  0  0  0  0            999 V2000
  -13.2870    2.6161    3.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9571    2.3043    2.4571 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3222    1.5199    1.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0331    0.2097    1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2611    1.2719    0.2854 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0546    0.4832    0.7294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2522    1.1153    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3897   -0.0178   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1560   -0.4468   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7664   -0.8633   -2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875   -1.1411   -2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752   -1.6070   -3.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3825   -0.7182   -1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785   -1.0462   -2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430   -0.6398   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -1.0122   -1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -0.6690   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -1.0929   -1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -0.7692   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -1.2133   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -0.8656   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -1.2880   -1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8258   -0.9947   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0967   -0.2360    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3538    0.0198    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6235    0.7852    1.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407   -0.5249   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7973   -0.2424    0.3340 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9946    1.1423    0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0254    1.2717    1.4039 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1483    2.6841    1.9071 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2010    2.7677    2.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3469    0.8839    0.7698 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7476    1.9565   -0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2625   -0.3949    0.0149 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0738   -0.2460   -1.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9150   -0.8333   -0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8756   -2.2478   -0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1254   -1.2646   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0106   -1.7981   -1.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8774   -1.4842   -1.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046   -1.0084    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1090   -1.0968    1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2405   -1.5017    0.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4993    1.7242    3.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0935    3.5296    3.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0314    2.8280    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5440    3.2930    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3355    1.8088    3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1124    2.1472    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6304   -0.1365    2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1070    0.4670    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9163   -0.5060    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8919    2.2721   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6833    0.7870   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5268   -0.5011    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1526    1.2798    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5520    2.2527    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3530    0.7217    2.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0210   -0.0671   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5591   -0.9493   -2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955   -0.8445   -4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318   -2.5643   -3.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1808   -1.6230   -4.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775   -0.0067   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -1.6864   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715   -0.0139   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -1.6407   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   -0.0466   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -1.7177   -2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -0.1546   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -1.8305   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -0.2452   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982   -1.9132   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    0.1892    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8715    1.1938    2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8823   -0.6213    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776    0.6078    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1985    3.0607    2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4160    3.4009    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020    1.9421    3.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0932    0.7870    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    2.0008   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7594   -1.2454    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8312    0.3635   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   -0.5554   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5880   -2.5780   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996   -1.2453    1.2866 H   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 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  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 41 23  1  0  0  0  0
 37 28  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
  3 50  1  6  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  6 56  1  1  0  0  0
  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
  8 60  1  0  0  0  0
 10 61  1  0  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 13 65  1  0  0  0  0
 14 66  1  0  0  0  0
 15 67  1  0  0  0  0
 16 68  1  0  0  0  0
 17 69  1  0  0  0  0
 18 70  1  0  0  0  0
 19 71  1  0  0  0  0
 20 72  1  0  0  0  0
 21 73  1  0  0  0  0
 22 74  1  0  0  0  0
 24 75  1  0  0  0  0
 26 76  1  0  0  0  0
 28 77  1  1  0  0  0
 30 78  1  1  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 82  1  1  0  0  0
 34 83  1  0  0  0  0
 35 84  1  1  0  0  0
 36 85  1  0  0  0  0
 37 86  1  6  0  0  0
 38 87  1  0  0  0  0
 44 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)/C(/C(/[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C1=C([H])C(O[H])=C(C(=O)O1)[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])/C([H])([H])[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O10/c1-5-21(2)16-23(4)18-24(33(40)41)17-22(3)14-12-10-8-6-7-9-11-13-15-25-19-26(36)28(34(42)43-25)32-31(39)30(38)29(37)27(20-35)44-32/h6-15,17-19,21,23,27,29-32,35-39H,5,16,20H2,1-4H3,(H,40,41)/b7-6+,10-8+,11-9+,14-12+,15-13+,22-17-,24-18-/t21-,23-,27+,29-,30-,31+,32-/m0/s1

> <INCHI_KEY>
YQULWNMZEPTDEC-CWFDNVPGSA-N

> <FORMULA>
C34H44O10

> <MOLECULAR_WEIGHT>
612.716

> <EXACT_MASS>
612.293447617

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
70.40959404471397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,3Z,5E,7E,9E,11E,13E)-2-[(2S,4S)-2,4-dimethylhexylidene]-14-{4-hydroxy-2-oxo-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-pyran-6-yl}-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.6289887430000003

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.964587121777459

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.08203609202912

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979194103550288

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
176.02270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,3Z,5E,7E,9E,11E,13E)-2-[(2S,4S)-2,4-dimethylhexylidene]-14-{4-hydroxy-6-oxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-yl}-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 89  0  0  0  0  0  0  0  0999 V2000
  -13.2870    2.6161    3.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9571    2.3043    2.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3222    1.5199    1.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0331    0.2097    1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2611    1.2719    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0546    0.4832    0.7294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2522    1.1153    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3897   -0.0178   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1560   -0.4468   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7664   -0.8633   -2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875   -1.1411   -2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752   -1.6070   -3.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3825   -0.7182   -1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785   -1.0462   -2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430   -0.6398   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -1.0122   -1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -0.6690   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -1.0929   -1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -0.7692   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -1.2133   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -0.8656   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -1.2880   -1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8258   -0.9947   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0967   -0.2360    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3538    0.0198    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6235    0.7852    1.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407   -0.5249   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7973   -0.2424    0.3340 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9946    1.1423    0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0254    1.2717    1.4039 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1483    2.6841    1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2010    2.7677    2.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3469    0.8839    0.7698 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7476    1.9565   -0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2625   -0.3949    0.0149 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0738   -0.2460   -1.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9150   -0.8333   -0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8756   -2.2478   -0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1254   -1.2646   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0106   -1.7981   -1.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8774   -1.4842   -1.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046   -1.0084    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1090   -1.0968    1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0935    3.5296    3.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3355    1.8088    3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1124    2.1472    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6304   -0.1365    2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9163   -0.5060    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8919    2.2721   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6833    0.7870   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5268   -0.5011    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1526    1.2798    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5520    2.2527    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3530    0.7217    2.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0210   -0.0671   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5591   -0.9493   -2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955   -0.8445   -4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318   -2.5643   -3.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1808   -1.6230   -4.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775   -0.0067   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -1.6864   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715   -0.0139   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -1.6407   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   -0.0466   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -1.7177   -2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -0.1546   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -1.8305   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -0.2452   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982   -1.9132   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    0.1892    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8715    1.1938    2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8823   -0.6213    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776    0.6078    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1985    3.0607    2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4160    3.4009    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020    1.9421    3.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0932    0.7870    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7594   -1.2454    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8312    0.3635   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   -0.5554   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5880   -2.5780   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996   -1.2453    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
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  5  6  1  0
  6  7  1  0
  6  8  1  0
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  9 10  1  0
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 37 38  1  0
 27 39  1  0
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  9 42  1  0
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 37 28  1  0
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  3 50  1  6
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 37 86  1  6
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 44 88  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -13.287   2.616   3.210  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.957   2.304   2.457  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.322   1.520   1.257  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.033   0.210   1.670  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.261   1.272   0.285  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.055   0.483   0.729  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.252   1.115   1.783  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.390  -0.018  -0.444  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.156  -0.447  -0.662  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.766  -0.863  -2.021  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.588  -1.141  -2.391  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.275  -1.607  -3.822  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.383  -0.718  -1.690  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.178  -1.046  -2.040  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.943  -0.640  -1.359  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.775  -1.012  -1.783  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.487  -0.669  -1.188  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.654  -1.093  -1.690  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.975  -0.769  -1.121  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.081  -1.213  -1.661  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.361  -0.866  -1.062  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.507  -1.288  -1.572  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.826  -0.995  -1.050  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.097  -0.236   0.063  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.354   0.020   0.526  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.624   0.785   1.648  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.441  -0.525  -0.175  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.797  -0.242   0.334  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.995   1.142   0.472  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.025   1.272   1.404  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.148   2.684   1.907  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.201   2.768   2.843  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.347   0.884   0.770  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.748   1.956  -0.045  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.262  -0.395   0.015  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.074  -0.246  -1.149  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.915  -0.833  -0.433  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.876  -2.248  -0.341  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.125  -1.265  -1.264  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.011  -1.798  -1.968  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.877  -1.484  -1.675  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.505  -1.008   0.501  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.109  -1.097   1.619  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.240  -1.502   0.552  0.00  0.00           O+0
HETATM   45  H   UNK     0     -13.499   1.724   3.809  0.00  0.00           H+0
HETATM   46  H   UNK     0     -13.094   3.530   3.808  0.00  0.00           H+0
HETATM   47  H   UNK     0     -14.031   2.828   2.419  0.00  0.00           H+0
HETATM   48  H   UNK     0     -11.544   3.293   2.142  0.00  0.00           H+0
HETATM   49  H   UNK     0     -11.335   1.809   3.202  0.00  0.00           H+0
HETATM   50  H   UNK     0     -13.112   2.147   0.714  0.00  0.00           H+0
HETATM   51  H   UNK     0     -12.630  -0.137   2.629  0.00  0.00           H+0
HETATM   52  H   UNK     0     -14.107   0.467   1.824  0.00  0.00           H+0
HETATM   53  H   UNK     0     -12.916  -0.506   0.856  0.00  0.00           H+0
HETATM   54  H   UNK     0     -10.892   2.272  -0.105  0.00  0.00           H+0
HETATM   55  H   UNK     0     -11.683   0.787  -0.653  0.00  0.00           H+0
HETATM   56  H   UNK     0     -10.527  -0.501   1.236  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.153   1.280   1.557  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.552   2.253   1.815  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.353   0.722   2.789  0.00  0.00           H+0
HETATM   60  H   UNK     0     -10.021  -0.067  -1.384  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.559  -0.949  -2.794  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.596  -0.845  -4.247  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.732  -2.564  -3.790  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.181  -1.623  -4.424  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.478  -0.007  -0.890  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.081  -1.686  -2.927  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.971  -0.014  -0.479  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.748  -1.641  -2.668  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.467  -0.047  -0.305  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.582  -1.718  -2.576  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.034  -0.155  -0.243  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.080  -1.831  -2.537  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.428  -0.245  -0.172  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.398  -1.913  -2.467  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.264   0.189   0.609  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.872   1.194   2.175  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.882  -0.621   1.409  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.878   0.608   2.280  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.198   3.061   2.344  0.00  0.00           H+0
HETATM   80  H   UNK     0      12.416   3.401   1.094  0.00  0.00           H+0
HETATM   81  H   UNK     0      13.202   1.942   3.401  0.00  0.00           H+0
HETATM   82  H   UNK     0      14.093   0.787   1.580  0.00  0.00           H+0
HETATM   83  H   UNK     0      13.164   2.001  -0.867  0.00  0.00           H+0
HETATM   84  H   UNK     0      13.759  -1.245   0.559  0.00  0.00           H+0
HETATM   85  H   UNK     0      14.831   0.364  -0.951  0.00  0.00           H+0
HETATM   86  H   UNK     0      11.835  -0.555  -1.524  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.588  -2.578  -0.972  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.600  -1.245   1.287  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   48   49                                             
CONECT    3    2    4    5   50                                             
CONECT    4    3   51   52   53                                             
CONECT    5    3    6   54   55                                             
CONECT    6    5    7    8   56                                             
CONECT    7    6   57   58   59                                             
CONECT    8    6    9   60                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11   61                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   62   63   64                                             
CONECT   13   11   14   65                                                  
CONECT   14   13   15   66                                                  
CONECT   15   14   16   67                                                  
CONECT   16   15   17   68                                                  
CONECT   17   16   18   69                                                  
CONECT   18   17   19   70                                                  
CONECT   19   18   20   71                                                  
CONECT   20   19   21   72                                                  
CONECT   21   20   22   73                                                  
CONECT   22   21   23   74                                                  
CONECT   23   22   24   41                                                  
CONECT   24   23   25   75                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   76                                                       
CONECT   27   25   28   39                                                  
CONECT   28   27   29   37   77                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   33   78                                             
CONECT   31   30   32   79   80                                             
CONECT   32   31   81                                                       
CONECT   33   30   34   35   82                                             
CONECT   34   33   83                                                       
CONECT   35   33   36   37   84                                             
CONECT   36   35   85                                                       
CONECT   37   35   38   28   86                                             
CONECT   38   37   87                                                       
CONECT   39   27   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   23                                                       
CONECT   42    9   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   88                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61   10                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   24                                                            
CONECT   76   26                                                            
CONECT   77   28                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   44                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  178    0
END

RDKit          3D

88 89  0  0  0  0  0  0  0  0999 V2000
  -13.2870    2.6161    3.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2611    1.2719    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0106   -1.7981   -1.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
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 37 86  1  6
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 44 88  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3Z,5E,7E,9E,11E,13E)-2-(2,4-Dimethylhexylidene)-14-{4-hydroxy-2-oxo-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-pyran-6-yl}-4-methyltetradeca-3,5,7,9,11,13-hexaenoate	Generator

Chemical Formula

C₃₄H₄₄O₁₀

Average Mass

612.7160 Da

Monoisotopic Mass

612.29345 Da

IUPAC Name

(2Z,3Z,5E,7E,9E,11E,13E)-2-[(2S,4S)-2,4-dimethylhexylidene]-14-{4-hydroxy-2-oxo-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-pyran-6-yl}-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid

Traditional Name

(2Z,3Z,5E,7E,9E,11E,13E)-2-[(2S,4S)-2,4-dimethylhexylidene]-14-{4-hydroxy-6-oxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-yl}-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)\C=C(\C=C(\C)/C=C/C=C/C=C/C=C/C=C/C1=CC(O)=C([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)O1)/C(O)=O

InChI Identifier

InChI=1S/C34H44O10/c1-5-21(2)16-23(4)18-24(33(40)41)17-22(3)14-12-10-8-6-7-9-11-13-15-25-19-26(36)28(34(42)43-25)32-31(39)30(38)29(37)27(20-35)44-32/h6-15,17-19,21,23,27,29-32,35-39H,5,16,20H2,1-4H3,(H,40,41)/b7-6+,10-8+,11-9+,14-12+,15-13+,22-17-,24-18-/t21?,23?,27-,29+,30+,31-,32+/m1/s1

InChI Key

YQULWNMZEPTDEC-CWFDNVPGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Epicoccum	NPAtlas	22487178

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Long-chain fatty acid
Hexose monosaccharide
C-glycosyl compound
Glycosyl compound
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Pyranone
Fatty acyl
Fatty acid
Monosaccharide
Unsaturated fatty acid
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Lactone
Polyol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Organic oxide
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.42	ALOGPS
logP	3.63	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	5.08	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	176.02 m³·mol⁻¹	ChemAxon
Polarizability	70.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012345

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28531962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60150650

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Peng J, Jiao J, Li J, Wang W, Gu Q, Zhu T, Li D: Pyronepolyene C-glucosides with NF-kappaB inhibitory and anti-influenza A viral (H1N1) activities from the sponge-associated fungus Epicoccum sp. JJY40. Bioorg Med Chem Lett. 2012 May 1;22(9):3188-90. doi: 10.1016/j.bmcl.2012.03.044. Epub 2012 Mar 23. [PubMed:22487178 ]

Showing NP-Card for Iso-D8646-2-6 (NP0010734)

MOL for NP0010734 (Iso-D8646-2-6)

3D MOL for NP0010734 (Iso-D8646-2-6)

3D SDF for NP0010734 (Iso-D8646-2-6)

3D-SDF for NP0010734 (Iso-D8646-2-6)

PDB for NP0010734 (Iso-D8646-2-6)

3D PDB for NP0010734 (Iso-D8646-2-6)

SMILES for NP0010734 (Iso-D8646-2-6)

INCHI for NP0010734 (Iso-D8646-2-6)

Structure for NP0010734 (Iso-D8646-2-6)

3D Structure for NP0010734 (Iso-D8646-2-6)