NP-MRD: Showing NP-Card for 2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide (NP0005598)

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Record Information

Version

2.0

Created at

2020-12-09 02:48:32 UTC

Updated at

2021-07-15 16:52:28 UTC

NP-MRD ID

NP0005598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide

Provided By

NPAtlas

Description

CHEMBL525593 belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. 2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide is found in Baeospora myosura. Based on a literature review very few articles have been published on CHEMBL525593.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118213D          

 29 29  0  0  0  0            999 V2000
   10.3440   -0.5303   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1566   -0.5763   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -0.6092    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846   -0.6164    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -0.6076    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -0.5803    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -0.5270    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -0.2191    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461   -0.1750    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -0.4391    1.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    0.1541   -0.4623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609    0.2319   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.5832   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883    0.6932   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582    0.4566   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944    0.5741   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9224    0.3613    0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496    0.9204   -1.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    0.1146    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    0.0024    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3718   -0.4849   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -0.7407    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    0.0048   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.3561   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    0.7804   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    0.9663   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1615    0.2530   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451   -0.0758    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -0.2710    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
  1 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
   10.3440   -0.5303   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1566   -0.5763   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -0.6092    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846   -0.6164    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -0.6076    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -0.5803    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -0.5270    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -0.2191    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461   -0.1750    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -0.4391    1.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    0.1541   -0.4623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609    0.2319   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.5832   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883    0.6932   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582    0.4566   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944    0.5741   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9224    0.3613    0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496    0.9204   -1.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    0.1146    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    0.0024    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3718   -0.4849   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -0.7407    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    0.0048   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.3561   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    0.7804   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    0.9663   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1615    0.2530   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451   -0.0758    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -0.2710    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 20 12  1  0
  1 21  1  0
  7 22  1  0
  8 23  1  0
 11 24  1  0
 13 25  1  0
 14 26  1  0
 18 27  1  0
 19 28  1  0
 20 29  1  0
M  END


  Mrv1652306242118213D          

 29 29  0  0  0  0            999 V2000
   10.3440   -0.5303   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1566   -0.5763   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -0.6092    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846   -0.6164    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -0.6076    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -0.5803    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -0.5270    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -0.2191    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461   -0.1750    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -0.4391    1.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    0.1541   -0.4623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609    0.2319   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.5832   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883    0.6932   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582    0.4566   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944    0.5741   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9224    0.3613    0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496    0.9204   -1.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    0.1146    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    0.0024    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3718   -0.4849   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -0.7407    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    0.0048   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.3561   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    0.7804   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    0.9663   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1615    0.2530   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451   -0.0758    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -0.2710    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
  1 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C(N([H])C(=O)C(\[H])=C(/[H])C#CC#CC#C[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H9NO3/c1-2-3-4-5-6-7-8-15(18)17-14-11-9-13(10-12-14)16(19)20/h1,7-12H,(H,17,18)(H,19,20)/b8-7+

> <INCHI_KEY>
ZMNUDGJNLWIUAJ-BQYQJAHWSA-N

> <FORMULA>
C16H9NO3

> <MOLECULAR_WEIGHT>
263.252

> <EXACT_MASS>
263.058243154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
28.452964643446087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2E)-non-2-en-4,6,8-triynamido]benzoic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.596568983666666

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.81221196465215

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.154916832822274

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3171008669429556

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
78.68780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2E)-non-2-en-4,6,8-triynamido]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
   10.3440   -0.5303   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1566   -0.5763   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -0.6092    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846   -0.6164    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -0.6076    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -0.5803    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -0.5270    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -0.2191    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461   -0.1750    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -0.4391    1.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    0.1541   -0.4623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609    0.2319   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.5832   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883    0.6932   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582    0.4566   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944    0.5741   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9224    0.3613    0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496    0.9204   -1.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    0.1146    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    0.0024    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3718   -0.4849   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -0.7407    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    0.0048   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.3561   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    0.7804   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    0.9663   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1615    0.2530   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451   -0.0758    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -0.2710    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 20 12  1  0
  1 21  1  0
  7 22  1  0
  8 23  1  0
 11 24  1  0
 13 25  1  0
 14 26  1  0
 18 27  1  0
 19 28  1  0
 20 29  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      10.344  -0.530  -0.546  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.157  -0.576  -0.279  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.773  -0.609   0.021  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.585  -0.616   0.279  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.193  -0.608   0.569  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.010  -0.580   0.821  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.603  -0.527   1.108  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.701  -0.219   0.192  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.246  -0.175   0.532  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.084  -0.439   1.710  0.00  0.00           O+0
HETATM   11  N   UNK     0      -0.676   0.154  -0.462  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.061   0.232  -0.283  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.822   0.583  -1.411  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.188   0.693  -1.367  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.858   0.457  -0.190  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.294   0.574  -0.150  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.922   0.361   0.918  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.050   0.920  -1.261  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.149   0.115   0.921  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.748   0.002   0.872  0.00  0.00           C+0
HETATM   21  H   UNK     0      11.372  -0.485  -0.794  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.212  -0.741   2.105  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.008   0.005  -0.817  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.260   0.356  -1.422  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.340   0.780  -2.365  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.713   0.966  -2.268  0.00  0.00           H+0
HETATM   27  H   UNK     0      -7.162   0.253  -2.036  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.645  -0.076   1.852  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.231  -0.271   1.777  0.00  0.00           H+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   24                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   27                                                       
CONECT   19   15   20   28                                                  
CONECT   20   19   12   29                                                  
CONECT   21    1                                                            
CONECT   22    7                                                            
CONECT   23    8                                                            
CONECT   24   11                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

RDKit          3D

29 29  0  0  0  0  0  0  0  0999 V2000
   10.3440   -0.5303   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1566   -0.5763   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -0.6092    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846   -0.6164    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -0.6076    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -0.5803    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -0.5270    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -0.2191    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461   -0.1750    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -0.4391    1.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    0.1541   -0.4623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609    0.2319   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.5832   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883    0.6932   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582    0.4566   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944    0.5741   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9224    0.3613    0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496    0.9204   -1.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    0.1146    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    0.0024    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3718   -0.4849   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -0.7407    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    0.0048   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.3561   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    0.7804   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    0.9663   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1615    0.2530   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451   -0.0758    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -0.2710    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 20 12  1  0
  1 21  1  0
  7 22  1  0
  8 23  1  0
 11 24  1  0
 13 25  1  0
 14 26  1  0
 18 27  1  0
 19 28  1  0
 20 29  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-[(2E)-Non-2-en-4,6,8-triynamido]benzoate	Generator

Chemical Formula

C₁₆H₉NO₃

Average Mass

263.2520 Da

Monoisotopic Mass

263.05824 Da

IUPAC Name

4-[(2E)-non-2-en-4,6,8-triynamido]benzoic acid

Traditional Name

4-[(2E)-non-2-en-4,6,8-triynamido]benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=C(NC(=O)\C=C\C#CC#CC#C)C=C1

InChI Identifier

InChI=1S/C16H9NO3/c1-2-3-4-5-6-7-8-15(18)17-14-11-9-13(10-12-14)16(19)20/h1,7-12H,(H,17,18)(H,19,20)/b8-7+

InChI Key

ZMNUDGJNLWIUAJ-BQYQJAHWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Baeospora myosura	NPAtlas	15568786

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
Benzoic acid
Anilide
Benzoyl
N-arylamide
Carboxamide group
Secondary carboxylic acid amide
Acetylide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.76	ALOGPS
logP	2.6	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	78.69 m³·mol⁻¹	ChemAxon
Polarizability	28.45 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017749

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9566284

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11391382

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide (NP0005598)

MOL for NP0005598 (2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide)

3D MOL for NP0005598 (2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide)

3D SDF for NP0005598 (2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide)

3D-SDF for NP0005598 (2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide)

PDB for NP0005598 (2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide)

3D PDB for NP0005598 (2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide)

SMILES for NP0005598 (2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide)

INCHI for NP0005598 (2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide)

Structure for NP0005598 (2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide)

3D Structure for NP0005598 (2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide)