NP-MRD: Showing NP-Card for 16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid (NP0180860)

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Record Information

Version

1.0

Created at

2022-09-03 19:17:03 UTC

Updated at

2022-09-03 19:17:03 UTC

NP-MRD ID

NP0180860

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid

Description

16-[8-(3,8-Dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]Undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid is found in Sorangium cellulosum. It was first documented in 2022 (PMID: 36057450). Based on a literature review a significant number of articles have been published on 16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]Undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid (PMID: 36057449) (PMID: 36057448) (PMID: 36057447) (PMID: 36057446).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032221172D          

 51 52  0  0  0  0            999 V2000
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 29 42  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END

     RDKit          3D

117118  0  0  0  0  0  0  0  0999 V2000
   13.4184   -3.7767   -1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7445   -2.6707   -0.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8425   -2.6825    0.2564 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0842   -1.4281    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244   -1.3678    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0583   -0.2170    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3087    0.8230    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6490    2.0289    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004    2.1214    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643    1.0103    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989    1.1881    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777    2.4243    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    3.0578    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    2.5522    0.4643 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3505    3.2238   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    1.1143    0.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3861    0.7477    1.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    0.5187    0.5481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2909    1.1041    1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    0.5392   -0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5887   -0.0258   -0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    0.6071   -1.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0032    1.7798   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727    2.2989   -0.5022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0368    2.6741    0.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2047    1.3177   -1.3005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6176    1.8407   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060   -0.0753   -1.2248 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.7484   -2.3895   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6056   -1.4565    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9294   -2.0288    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8142    1.2545   -3.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    0.0787   -2.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234   -0.2812   -1.8429 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4235   -0.1518   -2.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7193   -2.7372    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5690   -1.6046    1.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5843   -0.5305   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5536   -3.2074    2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9959   -3.4023    3.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4801    2.1246   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5054   -0.7948   -3.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3117    0.4924   -3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    0.0824   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -1.1683   -2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2934   -3.7038    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0025   -2.9252    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9515    0.3861    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 48  1  0
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 49 51  1  0
 49 50  2  0
  3  4  1  0
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  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 22 21  1  1
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 29 42  1  0
 29 30  1  0
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 39 40  1  0
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 46 47  1  0
 46 20  1  0
 42 22  1  0
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 51117  1  0
  4 56  1  0
  5 57  1  0
  6 58  1  0
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  8 60  1  0
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 16 70  1  6
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 19 73  1  0
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 26 80  1  0
 26 81  1  0
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 27 83  1  6
 28 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  6
 30 88  1  1
 31 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  1
 33 93  1  0
 34 94  1  6
 35 95  1  0
 35 96  1  0
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 36 98  1  0
 36 99  1  0
 38100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 41106  1  0
 43107  1  1
 44108  1  0
 45109  1  0
 45110  1  0
 46111  1  1
 47112  1  0
 47113  1  0
 47114  1  0
M  END


  Mrv1652309032221172D          

 51 52  0  0  0  0            999 V2000
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    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 29 42  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0180860

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC(O)=O)C=CC=CC=CC=CC=CC(C)C(O)C(C)C1OC2(CC(OC)C(C)C(O2)C(C)C(O)C(C)CC(C)=CCO)C(O)CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O10/c1-26(20-21-42)22-28(3)38(47)32(7)40-30(5)34(49-9)25-41(51-40)35(43)23-29(4)39(50-41)31(6)37(46)27(2)18-16-14-12-10-11-13-15-17-19-33(48-8)24-36(44)45/h10-20,27-35,37-40,42-43,46-47H,21-25H2,1-9H3,(H,44,45)

> <INCHI_KEY>
STVCQEJBQVSPCR-UHFFFAOYSA-N

> <FORMULA>
C41H66O10

> <MOLECULAR_WEIGHT>
718.969

> <EXACT_MASS>
718.465598325

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
85.03845807614707

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid

> <JCHEM_LOGP>
5.562655842000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.196542538224147

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.618822631751651

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474041139503

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
206.22140000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   46                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   42   43                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   42                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   29   22                                                       
CONECT   43   22   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   20   47                                                  
CONECT   47   46                                                            
CONECT   48    3   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

View in JSmol

Synonyms

Value	Source
16-[8-(3,8-Dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoate	Generator

Chemical Formula

C₄₁H₆₆O₁₀

Average Mass

718.9690 Da

Monoisotopic Mass

718.46560 Da

IUPAC Name

16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid

Traditional Name

16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid

CAS Registry Number

Not Available

SMILES

COC(CC(O)=O)C=CC=CC=CC=CC=CC(C)C(O)C(C)C1OC2(CC(OC)C(C)C(O2)C(C)C(O)C(C)CC(C)=CCO)C(O)CC1C

InChI Identifier

InChI=1S/C41H66O10/c1-26(20-21-42)22-28(3)38(47)32(7)40-30(5)34(49-9)25-41(51-40)35(43)23-29(4)39(50-41)31(6)37(46)27(2)18-16-14-12-10-11-13-15-17-19-33(48-8)24-36(44)45/h10-20,27-35,37-40,42-43,46-47H,21-25H2,1-9H3,(H,44,45)

InChI Key

STVCQEJBQVSPCR-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
Sorangium cellulosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Ketal
Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Unsaturated fatty acid
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	5.56	ChemAxon
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	206.22 m³·mol⁻¹	ChemAxon
Polarizability	85.04 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

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

162923040

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Micalizzi E, Vaudano AE, Ballerini A, Talami F, Giovannini G, Turchi G, Cioclu MC, Giunta L, Meletti S: Ictal Apnea: a prospective monocentric study in patients with epilepsy. Eur J Neurol. 2022 Sep 3. doi: 10.1111/ene.15547. [PubMed:36057450 ]
Jiang S, Guo P, Heo HY, Zhang Y, Wu J, Jin Y, Laterra J, Eberhart CG, Lim M, Blakeley JO: Radiomics analysis of amide proton transfer-weighted and structural MR images for treatment response assessment in malignant gliomas. NMR Biomed. 2022 Sep 3:e4824. doi: 10.1002/nbm.4824. [PubMed:36057449 ]
Agarwal K, Saikia P, Podder I: Metabolic syndrome and Dyslipidemia in xanthelasma palpebrarum and associated risk-factors- a case-control study. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15353. [PubMed:36057448 ]
Lebel V, Argiropoulos N, Robins S, Charbonneau L, Feeley N: Family-centred care and breastfeeding self-efficacy determined how ready mothers were for their infants to be discharged from a neonatal intensive care unit. Acta Paediatr. 2022 Sep 3. doi: 10.1111/apa.16538. [PubMed:36057447 ]
Park JI, Kim SJ, Kim YJ, Lee SJ: Protective role of Caesalpinia sappan extract and its main component brazilin against blue light-induced damage in human fibroblasts. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15354. [PubMed:36057446 ]
LOTUS database [Link]

Showing NP-Card for 16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid (NP0180860)

MOL for NP0180860 (16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

3D MOL for NP0180860 (16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

3D SDF for NP0180860 (16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

3D-SDF for NP0180860 (16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

PDB for NP0180860 (16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

3D PDB for NP0180860 (16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

SMILES for NP0180860 (16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

INCHI for NP0180860 (16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

Structure for NP0180860 (16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

3D Structure for NP0180860 (16-[8-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-5-hydroxy-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)