NP-MRD: Showing NP-Card for (2e,4e,6e)-n-[(3z)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid (NP0258843)

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Record Information

Version

2.0

Created at

2022-09-08 00:29:48 UTC

Updated at

2022-09-08 00:29:48 UTC

NP-MRD ID

NP0258843

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4e,6e)-n-[(3z)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid

Description

CHEMBL2442639 belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. (2e,4e,6e)-n-[(3z)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid is found in Otanthus maritimus. Based on a literature review very few articles have been published on CHEMBL2442639.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082202292D          

 26 26  0  0  0  0            999 V2000
    7.7585   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729   -6.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019   -6.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6163   -8.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3308   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0453   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7598   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7598   -6.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4742   -6.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1887   -6.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1887   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4742   -8.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9032   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6176   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3321   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0466   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7611   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4755   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1900   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9437   -7.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4957   -8.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0832   -9.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2762   -8.9656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
M  END

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
    9.2169   -0.7924   -1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8243   -0.7606   -1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3286   -2.1690   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9464    0.1160   -2.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709    0.1638   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447   -0.7516   -1.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188    1.2289   -0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    1.3610   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    0.2345    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -0.5991    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460   -0.5409   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391   -0.3515    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    0.8860    0.9157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306    1.4288    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    2.6251    2.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    0.7797    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633    1.2856    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028    0.5785    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6800    1.0546    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9478    0.4075    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0865    0.9217    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3917    0.2933    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6090   -0.8684    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8806   -1.2493    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8584   -0.4473    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9661    0.8142    1.3778 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5078    0.2073   -2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234   -1.1028   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2438   -1.5084   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9521   -0.3404   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678   -2.6151   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367   -2.2153   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1652   -2.7762   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873   -0.3558   -3.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587    1.1264   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903    2.3072    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    1.5045   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    0.0671    1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251   -1.4064    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    0.2370   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -1.5217   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -1.1778    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -0.3239   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    3.4554    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -0.1467    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573    2.2065    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769   -0.3470    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6730    1.9865    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9549   -0.5106    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0773    1.8453    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7532   -1.4628   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1842   -2.1738   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9512   -0.6074    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
M  END


  Mrv1652309082202292D          

 26 26  0  0  0  0            999 V2000
    7.7585   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729   -6.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019   -6.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6163   -8.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3308   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0453   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7598   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7598   -6.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4742   -6.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1887   -6.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1887   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4742   -8.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9032   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6176   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3321   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0466   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7611   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4755   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1900   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9437   -7.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4957   -8.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0832   -9.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2762   -8.9656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258843

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC\C=C/CCN=C(O)\C=C\C=C\C=C\C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO3S/c1-18(2)17-21(24)25-15-9-5-8-14-22-20(23)13-7-4-3-6-11-19-12-10-16-26-19/h3-7,9-13,16,18H,8,14-15,17H2,1-2H3,(H,22,23)/b4-3+,9-5-,11-6+,13-7+

> <INCHI_KEY>
UXKHBPOYZOPFIH-MKAYIHSVSA-N

> <FORMULA>
C21H27NO3S

> <MOLECULAR_WEIGHT>
373.51

> <EXACT_MASS>
373.171164907

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.22894016272662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E)-N-[(3Z)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid

> <JCHEM_LOGP>
4.770922866781112

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6684771922174235

> <JCHEM_PKA_STRONGEST_BASIC>
6.6312097276090505

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
112.12150000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-N-[(3Z)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      14.482 -15.204   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.816 -14.434   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.816 -12.894   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.150 -15.204   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.484 -14.434   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      18.484 -12.894   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      19.817 -15.204   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      21.151 -14.434   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.485 -15.204   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.818 -14.434   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.818 -12.894   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.152 -12.124   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      26.486 -12.894   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      26.486 -14.434   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.152 -15.204   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      27.819 -15.204   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.153 -14.434   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.487 -15.204   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.820 -14.434   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.154 -15.204   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.488 -14.434   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.821 -15.204   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.228 -14.578   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.259 -15.722   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.489 -17.056   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0      35.982 -16.736   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₇NO₃S

Average Mass

373.5100 Da

Monoisotopic Mass

373.17116 Da

IUPAC Name

(2E,4E,6E)-N-[(3Z)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid

Traditional Name

(2E,4E,6E)-N-[(3Z)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC\C=C/CCN=C(O)\C=C\C=C\C=C\C1=CC=CS1

InChI Identifier

InChI=1S/C21H27NO3S/c1-18(2)17-21(24)25-15-9-5-8-14-22-20(23)13-7-4-3-6-11-19-12-10-16-26-19/h3-7,9-13,16,18H,8,14-15,17H2,1-2H3,(H,22,23)/b4-3+,9-5-,11-6+,13-7+

InChI Key

UXKHBPOYZOPFIH-MKAYIHSVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Otanthus maritimus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
N-acyl-amine
Thiophene
Heteroaromatic compound
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.77	ChemAxon
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	6.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.89 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	112.12 m³·mol⁻¹	ChemAxon
Polarizability	43.23 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30839250

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72696081

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,4e,6e)-n-[(3z)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid (NP0258843)

MOL for NP0258843 ((2e,4e,6e)-n-[(3z)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid)

3D MOL for NP0258843 ((2e,4e,6e)-n-[(3z)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid)

3D SDF for NP0258843 ((2e,4e,6e)-n-[(3z)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid)

3D-SDF for NP0258843 ((2e,4e,6e)-n-[(3z)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid)

PDB for NP0258843 ((2e,4e,6e)-n-[(3z)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid)

3D PDB for NP0258843 ((2e,4e,6e)-n-[(3z)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid)

SMILES for NP0258843 ((2e,4e,6e)-n-[(3z)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid)

INCHI for NP0258843 ((2e,4e,6e)-n-[(3z)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid)

Structure for NP0258843 ((2e,4e,6e)-n-[(3z)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid)

3D Structure for NP0258843 ((2e,4e,6e)-n-[(3z)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid)