NP-MRD: Showing NP-Card for methyl 18-bromooctadeca-5Z,9E,17E-triene-7,15-diynoate (NP0037266)

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Record Information

Version

2.0

Created at

2021-06-20 20:13:47 UTC

Updated at

2021-06-30 00:09:22 UTC

NP-MRD ID

NP0037266

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 18-bromooctadeca-5Z,9E,17E-triene-7,15-diynoate

Provided By

JEOL Database JEOL Logo

Description

(5Z,9E,17E)-18-Bromo-5,9,17-octadecatriene-7,15-diyneoic acid methyl ester belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. methyl 18-bromooctadeca-5Z,9E,17E-triene-7,15-diynoate is found in Xestospongia. methyl 18-bromooctadeca-5Z,9E,17E-triene-7,15-diynoate was first documented in 2008 (Taniguchi, M., et al.). Based on a literature review very few articles have been published on (5Z,9E,17E)-18-Bromo-5,9,17-octadecatriene-7,15-diyneoic acid methyl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122133D          

 45 44  0  0  0  0            999 V2000
   -0.1121    1.2024   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -0.0518   -1.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -0.5614   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -0.0162    0.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -1.8715   -0.9005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0325   -2.7332    0.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6872   -3.2999    0.8299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1407   -4.3435   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -4.2596   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -3.1146   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -2.1438   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -0.9823   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.5769    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    0.6641    0.1108 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3979    1.6867    1.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9785    2.1963    0.8852 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5730    3.2884    1.8749 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1789    3.6946    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    3.9843    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    4.2895    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    3.3274    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    3.6257    0.9185 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    1.4856   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    1.1198   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    1.9735   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -1.6275   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.4200   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -3.5595    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -2.1429    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -2.4888    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -3.7804    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -5.2693   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -5.1016   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512   -0.4198   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822   -1.1556    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006    0.3724    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    1.1380   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    2.5335    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    1.2437    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    1.3646    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    2.5840   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847    2.9218    2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    4.1553    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    5.3265    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    2.2825    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
 20 21  2  0  0  0  0
 13 14  1  0  0  0  0
 21 22  1  0  0  0  0
 15 16  1  0  0  0  0
 10 11  3  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
  3  5  1  0  0  0  0
 12 13  2  0  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  3  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 12 34  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
M  END

     RDKit          3D

 45 44  0  0  0  0  0  0  0  0999 V2000
   -0.1121    1.2024   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -0.0518   -1.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -0.5614   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -0.0162    0.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -1.8715   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325   -2.7332    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -3.2999    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -4.3435   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -4.2596   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -3.1146   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -2.1438   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -0.9823   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.5769    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    0.6641    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979    1.6867    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    2.1963    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    3.2884    1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    3.6946    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    3.9843    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    4.2895    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    3.3274    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    3.6257    0.9185 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    1.4856   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    1.1198   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    1.9735   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -1.6275   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.4200   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -3.5595    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -2.1429    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -2.4888    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -3.7804    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -5.2693   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -5.1016   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512   -0.4198   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822   -1.1556    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006    0.3724    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    1.1380   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    2.5335    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    1.2437    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    1.3646    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    2.5840   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847    2.9218    2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    4.1553    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    5.3265    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    2.2825    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 20 21  2  0
 13 14  1  0
 21 22  1  0
 15 16  1  0
 10 11  3  0
  1  2  1  0
  2  3  1  0
 11 12  1  0
  3  5  1  0
 12 13  2  0
  5  6  1  0
 16 17  1  0
  6  7  1  0
 18 19  3  0
  7  8  1  0
 14 15  1  0
  8  9  2  0
 19 20  1  0
  3  4  2  0
  9 10  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 12 34  1  0
 20 44  1  0
 21 45  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
M  END


  Mrv1652306202122133D          

 45 44  0  0  0  0            999 V2000
   -0.1121    1.2024   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -0.0518   -1.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -0.5614   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -0.0162    0.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -1.8715   -0.9005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0325   -2.7332    0.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6872   -3.2999    0.8299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1407   -4.3435   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -4.2596   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -3.1146   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -2.1438   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -0.9823   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.5769    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    0.6641    0.1108 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3979    1.6867    1.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9785    2.1963    0.8852 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5730    3.2884    1.8749 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1789    3.6946    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    3.9843    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    4.2895    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    3.3274    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    3.6257    0.9185 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    1.4856   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    1.1198   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    1.9735   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -1.6275   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.4200   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -3.5595    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -2.1429    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -2.4888    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -3.7804    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -5.2693   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -5.1016   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512   -0.4198   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822   -1.1556    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006    0.3724    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    1.1380   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    2.5335    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    1.2437    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    1.3646    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    2.5840   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847    2.9218    2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    4.1553    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    5.3265    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    2.2825    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
 20 21  2  0  0  0  0
 13 14  1  0  0  0  0
 21 22  1  0  0  0  0
 15 16  1  0  0  0  0
 10 11  3  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
  3  5  1  0  0  0  0
 12 13  2  0  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  3  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 12 34  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037266

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(Br)=C(\[H])C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C#C\C([H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H23BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h2-3,9,11,16,18H,4,6,8,10,13,15,17H2,1H3/b3-2+,11-9-,18-16+

> <INCHI_KEY>
LZUBBYGTDQFWRE-BGQFMHJSSA-N

> <FORMULA>
C19H23BrO2

> <MOLECULAR_WEIGHT>
363.295

> <EXACT_MASS>
362.088143

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.7589829604485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoate

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
5.915101669333333

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.024098226442022

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
99.6744

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 44  0  0  0  0  0  0  0  0999 V2000
   -0.1121    1.2024   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -0.0518   -1.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -0.5614   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -0.0162    0.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -1.8715   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325   -2.7332    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -3.2999    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -4.3435   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -4.2596   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -3.1146   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -2.1438   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -0.9823   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.5769    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    0.6641    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979    1.6867    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    2.1963    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    3.2884    1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    3.6946    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    3.9843    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    4.2895    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    3.3274    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    3.6257    0.9185 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    1.4856   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    1.1198   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    1.9735   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -1.6275   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.4200   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -3.5595    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -2.1429    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -2.4888    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -3.7804    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -5.2693   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -5.1016   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512   -0.4198   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822   -1.1556    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006    0.3724    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    1.1380   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    2.5335    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    1.2437    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    1.3646    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    2.5840   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847    2.9218    2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    4.1553    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    5.3265    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    2.2825    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 20 21  2  0
 13 14  1  0
 21 22  1  0
 15 16  1  0
 10 11  3  0
  1  2  1  0
  2  3  1  0
 11 12  1  0
  3  5  1  0
 12 13  2  0
  5  6  1  0
 16 17  1  0
  6  7  1  0
 18 19  3  0
  7  8  1  0
 14 15  1  0
  8  9  2  0
 19 20  1  0
  3  4  2  0
  9 10  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 12 34  1  0
 20 44  1  0
 21 45  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.112   1.202  -1.721  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.783  -0.052  -1.843  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.224  -0.561  -0.658  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.104  -0.016   0.431  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.937  -1.871  -0.901  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.033  -2.733   0.361  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.687  -3.300   0.830  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.141  -4.343  -0.108  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.968  -4.260  -0.858  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.806  -3.115  -0.899  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.512  -2.144  -0.939  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.327  -0.982  -0.984  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.024  -0.577   0.088  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.869   0.664   0.111  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.398   1.687   1.151  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.978   2.196   0.885  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.573   3.288   1.875  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.179   3.695   1.650  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.029   3.984   1.461  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.338   4.290   1.231  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.265   3.327   1.223  0.00  0.00           C+0
HETATM   22 Br   UNK     0      -4.071   3.626   0.919  0.00  0.00          Br+0
HETATM   23  H   UNK     0       0.258   1.486  -2.710  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.743   1.120  -1.044  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.808   1.974  -1.378  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.947  -1.628  -1.248  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.429  -2.420  -1.700  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.729  -3.559   0.170  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.467  -2.143   1.177  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.028  -2.489   1.002  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.834  -3.780   1.805  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.712  -5.269  -0.157  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.252  -5.102  -1.484  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.351  -0.420  -1.912  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.982  -1.156   1.009  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.901   0.372   0.343  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.894   1.138  -0.878  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.095   2.534   1.145  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.447   1.244   2.154  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.267   1.365   0.957  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.911   2.584  -0.140  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.685   2.922   2.902  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.235   4.155   1.767  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.607   5.327   1.058  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.026   2.283   1.393  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    3                                                       
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26   27                                             
CONECT    6    5    7   28   29                                             
CONECT    7    6    8   30   31                                             
CONECT    8    7    9   32                                                  
CONECT    9    8   10   33                                                  
CONECT   10   11    9                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   14   12   35                                                  
CONECT   14   13   15   36   37                                             
CONECT   15   16   14   38   39                                             
CONECT   16   15   17   40   41                                             
CONECT   17   18   16   42   43                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   21   19   44                                                  
CONECT   21   20   22   45                                                  
CONECT   22   21                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    5                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

RDKit          3D

45 44  0  0  0  0  0  0  0  0999 V2000
   -0.1121    1.2024   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -0.0518   -1.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -0.5614   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -0.0162    0.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -1.8715   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325   -2.7332    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -3.2999    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -4.3435   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -4.2596   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -3.1146   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -2.1438   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -0.9823   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.5769    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    0.6641    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979    1.6867    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    2.1963    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    3.2884    1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    3.6946    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    3.9843    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    4.2895    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    3.3274    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    3.6257    0.9185 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    1.4856   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    1.1198   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    1.9735   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -1.6275   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.4200   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -3.5595    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -2.1429    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -2.4888    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -3.7804    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -5.2693   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -5.1016   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512   -0.4198   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822   -1.1556    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006    0.3724    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    1.1380   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    2.5335    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    1.2437    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    1.3646    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    2.5840   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847    2.9218    2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    4.1553    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    5.3265    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    2.2825    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 20 21  2  0
 13 14  1  0
 21 22  1  0
 15 16  1  0
 10 11  3  0
  1  2  1  0
  2  3  1  0
 11 12  1  0
  3  5  1  0
 12 13  2  0
  5  6  1  0
 16 17  1  0
  6  7  1  0
 18 19  3  0
  7  8  1  0
 14 15  1  0
  8  9  2  0
 19 20  1  0
  3  4  2  0
  9 10  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 12 34  1  0
 20 44  1  0
 21 45  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
M  END

View in JSmol

Synonyms

Value	Source
(5Z,9E,17E)-18-Bromo-5,9,17-octadecatriene-7,15-diyneoate methyl ester	Generator

Chemical Formula

C₁₉H₂₃BrO₂

Average Mass

363.2950 Da

Monoisotopic Mass

362.08814 Da

IUPAC Name

methyl (5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoate

Traditional Name

methyl (5Z,9E,17E)-18-bromooctadeca-5,9,17-trien-7,15-diynoate

CAS Registry Number

Not Available

SMILES

[H]\C(Br)=C(\[H])C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C#C\C([H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C19H23BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h2-3,9,11,16,18H,4,6,8,10,13,15,17H2,1H3/b3-2+,11-9-,18-16+

InChI Key

LZUBBYGTDQFWRE-BGQFMHJSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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
Xestospongia	JEOL database	Taniguchi, M., et al, Chem. Pharm. Bull. 56, 378 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Vinyl bromide
Vinyl halide
Haloalkene
Bromoalkene
Organooxygen compound
Organobromide
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organohalogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.06	ALOGPS
logP	5.92	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	99.67 m³·mol⁻¹	ChemAxon
Polarizability	36.76 Å³	ChemAxon
Number of Rings	0	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

27023563

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101841641

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Taniguchi, M., et al. (2008). Taniguchi, M., et al, Chem. Pharm. Bull. 56, 378 (2008). Chem. Pharm. Bull..

Showing NP-Card for methyl 18-bromooctadeca-5Z,9E,17E-triene-7,15-diynoate (NP0037266)

MOL for NP0037266 (methyl 18-bromooctadeca-5Z,9E,17E-triene-7,15-diynoate)

3D MOL for NP0037266 (methyl 18-bromooctadeca-5Z,9E,17E-triene-7,15-diynoate)

3D SDF for NP0037266 (methyl 18-bromooctadeca-5Z,9E,17E-triene-7,15-diynoate)

3D-SDF for NP0037266 (methyl 18-bromooctadeca-5Z,9E,17E-triene-7,15-diynoate)

PDB for NP0037266 (methyl 18-bromooctadeca-5Z,9E,17E-triene-7,15-diynoate)

3D PDB for NP0037266 (methyl 18-bromooctadeca-5Z,9E,17E-triene-7,15-diynoate)

SMILES for NP0037266 (methyl 18-bromooctadeca-5Z,9E,17E-triene-7,15-diynoate)

INCHI for NP0037266 (methyl 18-bromooctadeca-5Z,9E,17E-triene-7,15-diynoate)

Structure for NP0037266 (methyl 18-bromooctadeca-5Z,9E,17E-triene-7,15-diynoate)

3D Structure for NP0037266 (methyl 18-bromooctadeca-5Z,9E,17E-triene-7,15-diynoate)