NP-MRD: Showing NP-Card for (2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde] (NP0006553)

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Record Information

Version

2.0

Created at

2020-12-09 03:32:11 UTC

Updated at

2021-07-15 16:55:08 UTC

NP-MRD ID

NP0006553

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde]

Provided By

NPAtlas

Description

(2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde] belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. (2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde] is found in Acremonium and Furcasterigmium furcatum. Based on a literature review very few articles have been published on (2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde].

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118283D          

 37 36  0  0  0  0            999 V2000
    6.1611   -1.8310    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159   -1.7943    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -0.7346    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -0.8344   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    0.1192   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123    1.3764    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -0.0281   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -1.0809   -1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    0.9881   -0.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    0.6936   -1.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3571    1.8717   -1.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    2.6010   -1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    0.5424    0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1578    1.7436    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -0.3633   -0.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5714   -1.7416   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -2.4882    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7065   -2.2337   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499   -0.8295    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -2.6703   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    0.1500    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588   -1.7499   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746    1.7715    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742    2.1675    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    1.1637    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415    1.8513    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.2238   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    2.1407   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -0.2135    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    2.5990    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177    2.0916    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    1.4932    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824   -0.3899    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    0.0467   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -1.7107   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -2.0230   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9946   -2.4704    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  6  0  0  0
 11 28  1  0  0  0  0
 13 29  1  1  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END

     RDKit          3D

 37 36  0  0  0  0  0  0  0  0999 V2000
    6.1611   -1.8310    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159   -1.7943    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -0.7346    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -0.8344   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    0.1192   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123    1.3764    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -0.0281   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -1.0809   -1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    0.9881   -0.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    0.6936   -1.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3571    1.8717   -1.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    2.6010   -1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    0.5424    0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1578    1.7436    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -0.3633   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -1.7416   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -2.4882    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7065   -2.2337   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499   -0.8295    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -2.6703   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    0.1500    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588   -1.7499   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746    1.7715    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742    2.1675    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    1.1637    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415    1.8513    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.2238   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    2.1407   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -0.2135    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    2.5990    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177    2.0916    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    1.4932    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824   -0.3899    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    0.0467   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -1.7107   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -2.0230   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9946   -2.4704    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  6
 11 28  1  0
 13 29  1  1
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
M  END


  Mrv1652306242118283D          

 37 36  0  0  0  0            999 V2000
    6.1611   -1.8310    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159   -1.7943    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -0.7346    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -0.8344   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    0.1192   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123    1.3764    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -0.0281   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -1.0809   -1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    0.9881   -0.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    0.6936   -1.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3571    1.8717   -1.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    2.6010   -1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    0.5424    0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1578    1.7436    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -0.3633   -0.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5714   -1.7416   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -2.4882    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7065   -2.2337   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499   -0.8295    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -2.6703   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    0.1500    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588   -1.7499   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746    1.7715    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742    2.1675    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    1.1637    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415    1.8513    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.2238   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    2.1407   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -0.2135    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    2.5990    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177    2.0916    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    1.4932    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824   -0.3899    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    0.0467   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -1.7107   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -2.0230   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9946   -2.4704    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  6  0  0  0
 11 28  1  0  0  0  0
 13 29  1  1  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006553

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C(=C(/[H])\C(\[H])=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(C([H])=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO2/c1-5-7-8-11(4)13(16)14-12(9-15)10(3)6-2/h5,7-10,12H,6H2,1-4H3,(H,14,16)/b7-5+,11-8+/t10-,12+/m0/s1

> <INCHI_KEY>
GQAGJBDOVWXYQZ-GUBBLXHUSA-N

> <FORMULA>
C13H21NO2

> <MOLECULAR_WEIGHT>
223.316

> <EXACT_MASS>
223.15722892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.4238919420331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-2-methyl-N-[(2S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.4792770866666665

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.011694044220594

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.35465111907305

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13670672586427102

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
67.6092

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-2-methyl-N-[(2S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 37 36  0  0  0  0  0  0  0  0999 V2000
    6.1611   -1.8310    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159   -1.7943    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -0.7346    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -0.8344   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    0.1192   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123    1.3764    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -0.0281   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -1.0809   -1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    0.9881   -0.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    0.6936   -1.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3571    1.8717   -1.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    2.6010   -1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    0.5424    0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1578    1.7436    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -0.3633   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -1.7416   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -2.4882    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7065   -2.2337   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499   -0.8295    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -2.6703   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    0.1500    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588   -1.7499   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746    1.7715    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742    2.1675    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    1.1637    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415    1.8513    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.2238   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    2.1407   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -0.2135    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    2.5990    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177    2.0916    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    1.4932    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824   -0.3899    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    0.0467   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -1.7107   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -2.0230   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9946   -2.4704    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
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 13 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
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 11 28  1  0
 13 29  1  1
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  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       6.161  -1.831   0.455  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.716  -1.794   0.065  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.904  -0.735   0.208  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.529  -0.834  -0.221  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.647   0.119  -0.063  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.012   1.376   0.586  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.321  -0.028  -0.582  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.028  -1.081  -1.236  0.00  0.00           O+0
HETATM    9  N   UNK     0      -0.680   0.988  -0.418  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.973   0.694  -1.024  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.357   1.872  -1.888  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.241   2.601  -1.380  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.964   0.542   0.137  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.158   1.744   0.976  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.090  -0.363  -0.232  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.571  -1.742  -0.525  0.00  0.00           C+0
HETATM   17  H   UNK     0       6.325  -2.488   1.303  0.00  0.00           H+0
HETATM   18  H   UNK     0       6.707  -2.234  -0.435  0.00  0.00           H+0
HETATM   19  H   UNK     0       6.550  -0.830   0.629  0.00  0.00           H+0
HETATM   20  H   UNK     0       4.289  -2.670  -0.367  0.00  0.00           H+0
HETATM   21  H   UNK     0       4.340   0.150   0.633  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.159  -1.750  -0.694  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.975   1.772   0.177  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.274   2.167   0.580  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.188   1.164   1.700  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.542   1.851   0.033  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.966  -0.224  -1.569  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.988   2.141  -2.817  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.301  -0.214   0.835  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.481   2.599   0.709  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.218   2.092   0.936  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.881   1.493   2.077  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.882  -0.390   0.496  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.599   0.047  -1.179  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.450  -1.711  -0.348  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.729  -2.023  -1.559  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.995  -2.470   0.217  0.00  0.00           H+0
CONECT    1    2   17   18   19                                             
CONECT    2    1    3   20                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   23   24   25                                             
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   26                                                  
CONECT   10    9   11   13   27                                             
CONECT   11   10   12   28                                                  
CONECT   12   11                                                            
CONECT   13   10   14   15   29                                             
CONECT   14   13   30   31   32                                             
CONECT   15   13   16   33   34                                             
CONECT   16   15   35   36   37                                             
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23    6                                                            
CONECT   24    6                                                            
CONECT   25    6                                                            
CONECT   26    9                                                            
CONECT   27   10                                                            
CONECT   28   11                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   14                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   16                                                            
CONECT   37   16                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

RDKit          3D

37 36  0  0  0  0  0  0  0  0999 V2000
    6.1611   -1.8310    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159   -1.7943    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -0.7346    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -0.8344   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    0.1192   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123    1.3764    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -0.0281   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -1.0809   -1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    0.9881   -0.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    0.6936   -1.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3571    1.8717   -1.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    2.6010   -1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    0.5424    0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1578    1.7436    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -0.3633   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -1.7416   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -2.4882    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7065   -2.2337   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499   -0.8295    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -2.6703   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    0.1500    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588   -1.7499   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746    1.7715    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742    2.1675    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    1.1637    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415    1.8513    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.2238   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    2.1407   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -0.2135    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    2.5990    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177    2.0916    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    1.4932    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824   -0.3899    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    0.0467   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -1.7107   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -2.0230   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9946   -2.4704    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  6
 11 28  1  0
 13 29  1  1
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2's,3's)-[(2E,4E)-2-Methyl-hexa-2,4-dienoate isoleucinaldehyde]	Generator
(2E,4E)-2-Methyl-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienimidate	Generator

Chemical Formula

C₁₃H₂₁NO₂

Average Mass

223.3160 Da

Monoisotopic Mass

223.15723 Da

IUPAC Name

(2E,4E)-2-methyl-N-[(2S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide

Traditional Name

(2E,4E)-2-methyl-N-[(2S)-3-methyl-1-oxopentan-2-yl]hexa-2,4-dienamide

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)C(\C)=C\C=C\C)C=O

InChI Identifier

InChI=1S/C13H21NO2/c1-5-7-8-11(4)13(16)14-12(9-15)10(3)6-2/h5,7-10,12H,6H2,1-4H3,(H,14,16)/b7-5+,11-8+/t10-,12+/m0/s1

InChI Key

GQAGJBDOVWXYQZ-GUBBLXHUSA-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
Acremonium	NPAtlas	16956630
Furcasterigmium furcatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aldehyde
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	2.84	ALOGPS
logP	2.48	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	14.35	ChemAxon
pKa (Strongest Basic)	-0.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.17 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	67.61 m³·mol⁻¹	ChemAxon
Polarizability	26.42 Å³	ChemAxon
Number of Rings	0	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

NPA002023

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440040

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583657

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde] (NP0006553)

MOL for NP0006553 ((2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde])

3D MOL for NP0006553 ((2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde])

3D SDF for NP0006553 ((2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde])

3D-SDF for NP0006553 ((2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde])

PDB for NP0006553 ((2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde])

3D PDB for NP0006553 ((2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde])

SMILES for NP0006553 ((2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde])

INCHI for NP0006553 ((2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde])

Structure for NP0006553 ((2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde])

3D Structure for NP0006553 ((2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde])