NP-MRD: Showing NP-Card for 15-(c-hydroxycarbonimidoyloxy)-n-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidic acid (NP0263553)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 06:46:14 UTC

Updated at

2022-09-08 06:46:14 UTC

NP-MRD ID

NP0263553

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-(c-hydroxycarbonimidoyloxy)-n-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidic acid

Description

15-(C-hydroxycarbonimidoyloxy)-N-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidic acid 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. Based on a literature review very few articles have been published on 15-(C-hydroxycarbonimidoyloxy)-N-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082208462D          

 35 34  0  0  0  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    6.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END

     RDKit          3D

 87 86  0  0  0  0  0  0  0  0999 V2000
   -4.3713   -4.3064    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860   -3.2780    1.9323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775   -2.6534    1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7065   -3.2833    2.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4304   -1.2924    1.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319   -0.5343    0.9683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1669   -0.8034    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559    0.0468    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -0.2075    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    0.0246    1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -0.3032    1.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    0.5033    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    0.7598   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -0.4369   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    0.0698   -2.4652 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3408   -1.1873   -3.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    0.6106   -2.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    0.5853   -1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0967    1.1889   -2.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399    1.2057   -1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3672    1.8923   -2.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978    0.6765   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562   -0.0169    0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5516    0.9671    0.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9227    0.5175    1.5169 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6633    1.5246    2.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3538    0.0101    1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2953    0.9682    1.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147   -0.6227   -0.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9054   -1.9941   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4916   -0.1014   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5934   -0.7541    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9003   -0.0962   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9301    1.3860   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2674    1.8592   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2093    1.0587   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5147   -2.8323    2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870    0.5427    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -0.6513    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643   -1.8525    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -0.2404   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    1.1272    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -1.2633    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884    0.4346   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -0.4035    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    1.1527    2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310   -1.4068    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -0.4075    3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    1.5374    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    0.0846    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    1.4936   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084    1.3653   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -1.0598   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -1.1012   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    0.7957   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -1.9053   -2.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.7854   -4.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -1.4940   -3.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    1.1135   -3.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354    0.1355   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1281    1.6128   -3.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1800    2.9513   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2393    1.5609   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4227    1.4383   -3.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    0.2919    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883   -0.4085    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8687    2.2491    2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    2.0434    2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530    1.0028    3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5705   -0.3201    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4539   -0.8890    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1394    1.2009    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465    0.0815   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979   -1.8569   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -2.3976   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734   -2.6734   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4548    0.9740   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7533    0.0313   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4595   -0.6895    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6542   -1.8435   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7482   -0.5255    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0584   -0.2797   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8039    1.5967    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1776    1.9643   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4424    2.9499   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1432    1.5560   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0987    0.0155   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  6 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 15 55  1  6
 14 53  1  0
 14 54  1  0
 13 51  1  0
 13 52  1  0
 12 49  1  0
 12 50  1  0
 11 47  1  0
 11 48  1  0
 10 45  1  0
 10 46  1  0
  9 43  1  0
  9 44  1  0
  8 41  1  0
  8 42  1  0
  7 39  1  0
  7 40  1  0
  6 38  1  1
  4 37  1  0
  2  1  1  0
 29 73  1  6
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  0
 36 87  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 25 66  1  1
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
M  END


  Mrv1652309082208462D          

 35 34  0  0  0  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    6.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263553

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCCCCCCC(OC(O)=N)C(C)CCCCC=C)C=CC=C(C)C(O)=NC(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C29H52N2O4/c1-6-7-8-14-19-24(3)27(35-29(30)34)21-15-12-10-9-11-13-17-23(2)18-16-20-25(4)28(33)31-26(5)22-32/h6,16,18,20,23-24,26-27,32H,1,7-15,17,19,21-22H2,2-5H3,(H2,30,34)(H,31,33)

> <INCHI_KEY>
MQZZDNJDULBWLQ-UHFFFAOYSA-N

> <FORMULA>
C29H52N2O4

> <MOLECULAR_WEIGHT>
492.745

> <EXACT_MASS>
492.392708162

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.2178756746536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(C-hydroxycarbonimidoyloxy)-N-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidic acid

> <JCHEM_LOGP>
5.9501075794742295

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.649142383228756

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.616478657432686

> <JCHEM_PKA_STRONGEST_BASIC>
11.50484738075241

> <JCHEM_POLAR_SURFACE_AREA>
106.13000000000001

> <JCHEM_REFRACTIVITY>
158.9758

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
15-(C-hydroxycarbonimidoyloxy)-N-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-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      13.503   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.505   7.796   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.842   7.796   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.843  10.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.176   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.176   7.796   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      41.510  10.106   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      41.510  11.646   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      42.844   9.336   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      44.177  10.106   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      44.177  11.646   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      45.511   9.336   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      46.845  10.106   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      22.838  11.646   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      21.505  12.416   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      20.171  11.646   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      21.505  13.956   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   32                                                  
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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32    9   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

View in JSmol

Synonyms

Value	Source
15-(C-Hydroxycarbonimidoyloxy)-N-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidate	Generator

Chemical Formula

C₂₉H₅₂N₂O₄

Average Mass

492.7450 Da

Monoisotopic Mass

492.39271 Da

IUPAC Name

15-(C-hydroxycarbonimidoyloxy)-N-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidic acid

Traditional Name

15-(C-hydroxycarbonimidoyloxy)-N-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidic acid

CAS Registry Number

Not Available

SMILES

CC(CCCCCCCCC(OC(O)=N)C(C)CCCCC=C)C=CC=C(C)C(O)=NC(C)CO

InChI Identifier

InChI=1S/C29H52N2O4/c1-6-7-8-14-19-24(3)27(35-29(30)34)21-15-12-10-9-11-13-17-23(2)18-16-20-25(4)28(33)31-26(5)22-32/h6,16,18,20,23-24,26-27,32H,1,7-15,17,19,21-22H2,2-5H3,(H2,30,34)(H,31,33)

InChI Key

MQZZDNJDULBWLQ-UHFFFAOYSA-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

Not Available

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
Carbamic acid ester
Secondary carboxylic acid amide
Carbonic acid derivative
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.95	ChemAxon
pKa (Strongest Acidic)	-3.6	ChemAxon
pKa (Strongest Basic)	11.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.13 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	158.98 m³·mol⁻¹	ChemAxon
Polarizability	61.22 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

162904218

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-(c-hydroxycarbonimidoyloxy)-n-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidic acid (NP0263553)

MOL for NP0263553 (15-(c-hydroxycarbonimidoyloxy)-n-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidic acid)

3D MOL for NP0263553 (15-(c-hydroxycarbonimidoyloxy)-n-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidic acid)

3D SDF for NP0263553 (15-(c-hydroxycarbonimidoyloxy)-n-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidic acid)

3D-SDF for NP0263553 (15-(c-hydroxycarbonimidoyloxy)-n-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidic acid)

PDB for NP0263553 (15-(c-hydroxycarbonimidoyloxy)-n-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidic acid)

3D PDB for NP0263553 (15-(c-hydroxycarbonimidoyloxy)-n-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidic acid)

SMILES for NP0263553 (15-(c-hydroxycarbonimidoyloxy)-n-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidic acid)

INCHI for NP0263553 (15-(c-hydroxycarbonimidoyloxy)-n-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidic acid)

Structure for NP0263553 (15-(c-hydroxycarbonimidoyloxy)-n-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidic acid)

3D Structure for NP0263553 (15-(c-hydroxycarbonimidoyloxy)-n-(1-hydroxypropan-2-yl)-2,6,16-trimethyldocosa-2,4,21-trienimidic acid)