NP-MRD: Showing NP-Card for octadeca-9,11,13-triynoic acid (NP0033251)

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Record Information

Version

2.0

Created at

2021-06-19 23:50:42 UTC

Updated at

2021-06-30 00:02:55 UTC

NP-MRD ID

NP0033251

Secondary Accession Numbers

None

Natural Product Identification

Common Name

octadeca-9,11,13-triynoic acid

Provided By

JEOL Database JEOL Logo

Description

9,11,13-Octadecatriynoic 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. octadeca-9,11,13-triynoic acid is found in Polyalthia cerasoides and Mitrephora glabra. octadeca-9,11,13-triynoic acid was first documented in 2007 (Kanokmedhakul, S., et al.). Based on a literature review very few articles have been published on 9,11,13-octadecatriynoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306202101503D          

 44 43  0  0  0  0            999 V2000
   -0.9473    5.5003    3.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    4.7930    3.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0892    5.5720    2.2053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4425    4.9196    1.9171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3068    3.6569    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    2.6249    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564    1.3011   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    0.2692   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -1.0550   -1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -2.0878   -2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -3.3511   -2.9119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5026   -4.2770   -2.2840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0706   -3.7540   -2.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0548   -4.7350   -1.8512 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3752   -4.2140   -2.0042 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3904   -5.1947   -1.4173 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8148   -4.6752   -1.5688 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7970   -5.6375   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861   -5.5682    0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -6.6577   -1.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    4.9291    4.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258    6.4988    3.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394    5.6045    2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    4.6783    4.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    3.7863    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    5.6824    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    6.5834    2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850    4.7500    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479    5.6141    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -3.1490   -3.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140   -3.8658   -2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -4.4289   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -5.2585   -2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -3.5956   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -2.7837   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -4.8973   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -5.7059   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -4.0501   -3.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   -3.2438   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -5.3652   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -6.1676   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -4.5143   -2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -3.7095   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -7.2022   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  3  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
  7  8  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 20  1  0  0  0  0
  9 10  3  0  0  0  0
 18 19  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  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
 20 44  1  0  0  0  0
M  END

     RDKit          3D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -0.9473    5.5003    3.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    4.7930    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892    5.5720    2.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425    4.9196    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068    3.6569    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    2.6249    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564    1.3011   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    0.2692   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -1.0550   -1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -2.0878   -2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -3.3511   -2.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -4.2770   -2.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -3.7540   -2.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548   -4.7350   -1.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -4.2140   -2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -5.1947   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -4.6752   -1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970   -5.6375   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861   -5.5682    0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -6.6577   -1.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    4.9291    4.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258    6.4988    3.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394    5.6045    2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    4.6783    4.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    3.7863    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    5.6824    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    6.5834    2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850    4.7500    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479    5.6141    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -3.1490   -3.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140   -3.8658   -2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -4.4289   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -5.2585   -2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -3.5956   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -2.7837   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -4.8973   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -5.7059   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -4.0501   -3.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   -3.2438   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -5.3652   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -6.1676   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -4.5143   -2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -3.7095   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -7.2022   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
 10 11  1  0
  5  6  3  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
  6  7  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  7  8  3  0
 15 16  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 20  1  0
  9 10  3  0
 18 19  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  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
 20 44  1  0
M  END

  Mrv1652306202101503D          

 44 43  0  0  0  0            999 V2000
   -0.9473    5.5003    3.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    4.7930    3.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0892    5.5720    2.2053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4425    4.9196    1.9171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3068    3.6569    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    2.6249    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564    1.3011   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    0.2692   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -1.0550   -1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -2.0878   -2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -3.3511   -2.9119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5026   -4.2770   -2.2840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0706   -3.7540   -2.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0548   -4.7350   -1.8512 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3752   -4.2140   -2.0042 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3904   -5.1947   -1.4173 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8148   -4.6752   -1.5688 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7970   -5.6375   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861   -5.5682    0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -6.6577   -1.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    4.9291    4.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258    6.4988    3.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394    5.6045    2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    4.6783    4.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    3.7863    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    5.6824    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    6.5834    2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850    4.7500    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479    5.6141    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -3.1490   -3.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140   -3.8658   -2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -4.4289   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -5.2585   -2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -3.5956   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -2.7837   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -4.8973   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -5.7059   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -4.0501   -3.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   -3.2438   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -5.3652   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -6.1676   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -4.5143   -2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -3.7095   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -7.2022   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  3  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
  7  8  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 20  1  0  0  0  0
  9 10  3  0  0  0  0
 18 19  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  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
 20 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033251

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-4,11-17H2,1H3,(H,19,20)

> <INCHI_KEY>
CBWJECXEMSFLLW-UHFFFAOYSA-N

> <FORMULA>
C18H24O2

> <MOLECULAR_WEIGHT>
272.388

> <EXACT_MASS>
272.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.08113264833678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadeca-9,11,13-triynoic acid

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
5.899840101666666

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.52620375431964

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.36979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octadeca-9,11,13-triynoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -0.9473    5.5003    3.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    4.7930    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892    5.5720    2.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425    4.9196    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068    3.6569    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    2.6249    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564    1.3011   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    0.2692   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -1.0550   -1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -2.0878   -2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -3.3511   -2.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -4.2770   -2.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -3.7540   -2.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548   -4.7350   -1.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -4.2140   -2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -5.1947   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -4.6752   -1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970   -5.6375   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861   -5.5682    0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -6.6577   -1.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    4.9291    4.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258    6.4988    3.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394    5.6045    2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    4.6783    4.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    3.7863    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    5.6824    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    6.5834    2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850    4.7500    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479    5.6141    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -3.1490   -3.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140   -3.8658   -2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -4.4289   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -5.2585   -2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -3.5956   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -2.7837   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -4.8973   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -5.7059   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -4.0501   -3.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   -3.2438   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -5.3652   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -6.1676   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -4.5143   -2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -3.7095   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -7.2022   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
 10 11  1  0
  5  6  3  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
  6  7  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  7  8  3  0
 15 16  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 20  1  0
  9 10  3  0
 18 19  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  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
 20 44  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      -0.947   5.500   3.533  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.259   4.793   3.229  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.089   5.572   2.205  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.442   4.920   1.917  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.307   3.657   1.178  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.198   2.625   0.574  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.056   1.301  -0.199  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.945   0.269  -0.801  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.801  -1.055  -1.573  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.686  -2.088  -2.175  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.546  -3.351  -2.912  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.503  -4.277  -2.284  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.071  -3.754  -2.441  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.055  -4.735  -1.851  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.375  -4.214  -2.004  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.390  -5.195  -1.417  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.815  -4.675  -1.569  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.797  -5.638  -0.968  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.286  -5.568   0.147  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.099  -6.658  -1.792  0.00  0.00           O+0
HETATM   21  H   UNK     0      -0.370   4.929   4.267  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.126   6.499   3.945  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.339   5.604   2.629  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.828   4.678   4.159  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.040   3.786   2.857  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.519   5.682   1.274  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.269   6.583   2.591  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.985   4.750   2.854  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.048   5.614   1.323  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.288  -3.149  -3.958  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.514  -3.866  -2.919  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.726  -4.429  -1.220  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.576  -5.258  -2.769  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.853  -3.596  -3.504  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.968  -2.784  -1.941  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.275  -4.897  -0.789  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.148  -5.706  -2.353  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.595  -4.050  -3.066  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.468  -3.244  -1.501  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.172  -5.365  -0.356  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.296  -6.168  -1.915  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.074  -4.514  -2.622  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.935  -3.709  -1.065  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.729  -7.202  -1.274  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    3    1   24   25                                             
CONECT    3    2    4   26   27                                             
CONECT    4    3    5   28   29                                             
CONECT    5    6    4                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10   11    9                                                       
CONECT   11   10   12   30   31                                             
CONECT   12   11   13   32   33                                             
CONECT   13   12   14   34   35                                             
CONECT   14   13   15   36   37                                             
CONECT   15   14   16   38   39                                             
CONECT   16   15   17   40   41                                             
CONECT   17   16   18   42   43                                             
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   44                                                       
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    2                                                            
CONECT   25    2                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30   11                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

RDKit          3D

44 43  0  0  0  0  0  0  0  0999 V2000
   -0.9473    5.5003    3.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    4.7930    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892    5.5720    2.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425    4.9196    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068    3.6569    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    2.6249    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564    1.3011   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    0.2692   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -1.0550   -1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -2.0878   -2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -3.3511   -2.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -4.2770   -2.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -3.7540   -2.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548   -4.7350   -1.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -4.2140   -2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -5.1947   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -4.6752   -1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970   -5.6375   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861   -5.5682    0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -6.6577   -1.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    4.9291    4.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258    6.4988    3.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394    5.6045    2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    4.6783    4.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    3.7863    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    5.6824    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    6.5834    2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850    4.7500    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479    5.6141    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -3.1490   -3.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140   -3.8658   -2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -4.4289   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -5.2585   -2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -3.5956   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -2.7837   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -4.8973   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -5.7059   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -4.0501   -3.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   -3.2438   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -5.3652   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -6.1676   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -4.5143   -2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -3.7095   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -7.2022   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
 10 11  1  0
  5  6  3  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
  6  7  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  7  8  3  0
 15 16  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 20  1  0
  9 10  3  0
 18 19  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  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
 20 44  1  0
M  END

View in JSmol

Synonyms

Value	Source
9,11,13-Octadecatriynoate	Generator

Chemical Formula

C₁₈H₂₄O₂

Average Mass

272.3880 Da

Monoisotopic Mass

272.17763 Da

IUPAC Name

octadeca-9,11,13-triynoic acid

Traditional Name

octadeca-9,11,13-triynoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C#CC#CC#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-4,11-17H2,1H3,(H,19,20)

InChI Key

CBWJECXEMSFLLW-UHFFFAOYSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Huberantha cerasoides	JEOL database	Kanokmedhakul, S., et al, J. Nat. Prod. 70, 1536 (2007)
Mitrephora glabra	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
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	5.77	ALOGPS
logP	5.9	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	84.37 m³·mol⁻¹	ChemAxon
Polarizability	34.08 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

9952709

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kanokmedhakul, S., et al. (2007). Kanokmedhakul, S., et al, J. Nat. Prod. 70, 1536 (2007). J. Nat. Prod..

Showing NP-Card for octadeca-9,11,13-triynoic acid (NP0033251)

MOL for NP0033251 (octadeca-9,11,13-triynoic acid)

3D MOL for NP0033251 (octadeca-9,11,13-triynoic acid)

3D SDF for NP0033251 (octadeca-9,11,13-triynoic acid)

3D-SDF for NP0033251 (octadeca-9,11,13-triynoic acid)

PDB for NP0033251 (octadeca-9,11,13-triynoic acid)

3D PDB for NP0033251 (octadeca-9,11,13-triynoic acid)

SMILES for NP0033251 (octadeca-9,11,13-triynoic acid)

INCHI for NP0033251 (octadeca-9,11,13-triynoic acid)

Structure for NP0033251 (octadeca-9,11,13-triynoic acid)

3D Structure for NP0033251 (octadeca-9,11,13-triynoic acid)