NP-MRD: Showing NP-Card for Filfiline (NP0075351)

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Record Information

Version

2.0

Created at

2022-04-28 20:38:17 UTC

Updated at

2022-04-28 20:38:18 UTC

NP-MRD ID

NP0075351

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Filfiline

Description

(2E,4E,10Z)-N-[(2S)-butan-2-yl]docosa-2,4,10-trienimidic acid belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). Filfiline is found in Piper officinarum, Piper retrofractum and Piper retrofractum Vahl. . Based on a literature review very few articles have been published on (2E,4E,10Z)-N-[(2S)-butan-2-yl]docosa-2,4,10-trienimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282222382D          

 28 27  0  0  1  0            999 V2000
   -2.1947    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    5.3329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4802    5.7454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 75 74  0  0  0  0  0  0  0  0999 V2000
   -9.6496   -1.9056   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7872   -0.9656    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7418   -1.0302    2.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3297   -0.7640    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8934    0.5399    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2959    1.0057    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8256    0.1496   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993   -0.0059   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    1.2739   -1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238    1.3259   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087    0.4385   -2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -0.9871   -1.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -1.6828   -1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -1.0860   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -1.7058   -2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636   -1.0810   -1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    0.3565   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    1.0914   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767    0.5696   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051    1.3777   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7291    0.9753    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8104    1.9528    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7646    3.0892    0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    1.4878    1.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246    1.0624    2.3039 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7723   -0.4252    2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1661    1.4446    1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1998    0.9351    2.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7399   -1.3395   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6778   -2.4346   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4366   -2.6828   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0852    0.0609    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7461   -1.3445    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7894   -2.0975    2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1026   -0.3902    3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7861   -0.8889    2.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9015   -1.6354    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7606    0.6229    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2356    1.3398    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8503    2.0379   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3802    1.1824   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0667    0.6868   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3173   -0.8289   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1035   -0.6246   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646   -0.5332   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992    1.7989   -2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    1.9826   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    2.4217   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181    1.2121   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369    0.5472   -3.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    0.8334   -2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906   -1.6028   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -2.7809   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445   -1.4502   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -0.0200   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -2.7849   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077   -1.5815   -3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -1.2994   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238   -1.6141   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684    0.8654   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486    0.4008   -3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    2.1511   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243   -0.5022   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    2.4378   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390   -0.0384    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2392    2.7658    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.5976    3.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843   -0.6071    3.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6927   -0.8533    2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8725   -0.9215    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2458    1.0489    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1394    2.5463    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5408    1.7904    3.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7642    0.1932    3.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0700    0.4719    2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  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
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 24 66  1  0
 25 67  1  1
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
M  END


  Mrv1652304282222382D          

 28 27  0  0  1  0            999 V2000
   -2.1947    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    5.3329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4802    5.7454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075351

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H47NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(28)27-25(3)5-2/h15-16,21-25H,4-14,17-20H2,1-3H3,(H,27,28)/b16-15-,22-21+,24-23+/t25-/m0/s1

> <INCHI_KEY>
YIOQYYFLWJZMDW-AABWIZGTSA-N

> <FORMULA>
C26H47NO

> <MOLECULAR_WEIGHT>
389.668

> <EXACT_MASS>
389.365765137

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.62217108021953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,10Z)-N-[(2S)-butan-2-yl]docosa-2,4,10-trienamide

> <ALOGPS_LOGP>
8.81

> <JCHEM_LOGP>
8.910613770333335

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.302574007872746

> <JCHEM_PKA_STRONGEST_BASIC>
-0.17653164922237086

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
128.4264

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,10Z)-N-[(2S)-butan-2-yl]docosa-2,4,10-trienamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -4.097   8.415   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.097   9.955   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.763  10.725   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.429   9.955   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.429   8.415   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.096  10.725   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.238   9.955   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.572  10.725   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.905   9.955   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.239  10.725   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.573   9.955   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.573   8.415   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.239   7.645   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.239   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.430  10.725   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.764   9.955   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   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                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27    2   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

View in JSmol

Synonyms

Value	Source
(2E,4E,10Z)-N-[(2S)-Butan-2-yl]docosa-2,4,10-trienimidate	Generator

Chemical Formula

C₂₆H₄₇NO

Average Mass

389.6680 Da

Monoisotopic Mass

389.36577 Da

IUPAC Name

(2E,4E,10Z)-N-[(2S)-butan-2-yl]docosa-2,4,10-trienamide

Traditional Name

(2E,4E,10Z)-N-[(2S)-butan-2-yl]docosa-2,4,10-trienamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC\C=C/CCCC\C=C\C=C\C(=O)N[C@@H](C)CC

InChI Identifier

InChI=1S/C26H47NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(28)27-25(3)5-2/h15-16,21-25H,4-14,17-20H2,1-3H3,(H,27,28)/b16-15-,22-21+,24-23+/t25-/m0/s1

InChI Key

YIOQYYFLWJZMDW-AABWIZGTSA-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
Piper officinarum	Plant	KNApSAcK
Piper retrofractum	LOTUS Database	35616633
Piper retrofractum Vahl.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Carboximidic acids

Alternative Parents

Substituents

Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	8.81	ALOGPS
logP	8.91	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	16.3	ChemAxon
pKa (Strongest Basic)	-0.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	128.43 m³·mol⁻¹	ChemAxon
Polarizability	52.62 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162900951

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Filfiline (NP0075351)

MOL for NP0075351 (Filfiline)

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3D-SDF for NP0075351 (Filfiline)

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Structure for NP0075351 (Filfiline)

3D Structure for NP0075351 (Filfiline)