NP-MRD: Showing NP-Card for 5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-6-{[1-(c-hydroxycarbonimidoyl)-13-methyltetradecan-2-yl]oxy}-6-oxohexanoic acid (NP0280312)

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Record Information

Version

2.0

Created at

2022-09-09 06:01:56 UTC

Updated at

2022-09-09 06:01:56 UTC

NP-MRD ID

NP0280312

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-6-{[1-(c-hydroxycarbonimidoyl)-13-methyltetradecan-2-yl]oxy}-6-oxohexanoic acid

Description

5-[(1,3-Dihydroxy-15-methylhexadecylidene)amino]-6-{[1-(C-hydroxycarbonimidoyl)-13-methyltetradecan-2-yl]oxy}-6-oxohexanoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. 5-[(1,3-Dihydroxy-15-methylhexadecylidene)amino]-6-{[1-(C-hydroxycarbonimidoyl)-13-methyltetradecan-2-yl]oxy}-6-oxohexanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171519592D          

 48 47  0  0  0  0            999 V2000
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085    9.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085    8.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230    8.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374    8.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230    7.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   13.1921    0.0000 N   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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  2  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

122121  0  0  0  0  0  0  0  0999 V2000
   13.9544   -1.3314    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9726    0.0879    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0745    0.9208    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6156    0.6883    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5639    2.1177    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2209    2.7232    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851    1.9325    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2385    1.9297   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3182    1.2415   -1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8954    1.4689   -2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512    0.9841   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    1.2149    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.6352    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670    1.4438    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036    0.7640    1.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0096    1.6253    0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681   -0.5121    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756   -1.2149    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -1.1440    2.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198   -1.9855   -0.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562   -2.7535    0.1203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6338   -3.6112   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -4.6224   -1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -5.4671   -2.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   -6.2639   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -6.3214   -1.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324   -7.0112   -3.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -1.7224    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -0.7994    1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -1.7846   -0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468   -0.9580   -0.1055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8087   -1.9019    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0788   -1.1375    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0858   -0.1926    1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4473    0.5287    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4965    1.4128    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8402    2.1108    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8984    1.0795    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2831    1.7130   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2202    0.5743   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6437    0.9759   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2556    1.6991    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2163    0.8192    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7182    1.9981    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -0.1885   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714    0.6594   -1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515    1.5235   -2.9874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467    0.6641   -1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8837   -1.6615    1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3858   -1.3767    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4816   -2.0208    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1183   -0.0373   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6227    1.5483    2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8765    0.2721    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4725    1.5936    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4572    0.6380    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8038    0.0895    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8392    2.1991   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3060    2.7041    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1872    3.7825    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9918    2.7346    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433    2.5177    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0051    0.9677    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2956    1.4808   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4403    3.0049   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4855    0.0865   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7416    1.2846   -2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7034    2.6082   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5601    1.0801   -3.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118   -0.1755   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    1.2356   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8392    2.2611    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6660    0.6070    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6997    0.7159    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -0.4194    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    2.4446    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457    1.5221   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    0.5632    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    1.5042   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -0.1199   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -1.1382    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -2.0228   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -3.3352    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111   -4.1360   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -2.9507   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -5.2709   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -4.1475   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -6.2050   -2.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -4.8225   -3.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -6.5632   -4.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.2394    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -2.3850    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418   -2.6720   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8556   -1.9300    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4449   -0.7083   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840    0.5943    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0187   -0.6967    2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6583    1.0258    2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2092   -0.3026    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2963    0.8849   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701    2.1692    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0779    2.6173    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7727    2.8837   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9163    0.3765    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7330    0.4924   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3020    2.3721   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5587    2.2788    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2071   -0.1889    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9065    0.0002   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6832    1.6784   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2244    0.0567   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7553    2.6530    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2654   -0.2603    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0204    1.0690    2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2367    0.9852    2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3612    1.5766    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8743    3.0810    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9527    1.5372   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -0.8349   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848    0.5635   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    1.9858   -3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784    1.6817   -3.7418 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  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 27  1  0
 25 26  2  0
 21 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 31 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  1
 16 79  1  0
 17 80  1  0
 17 81  1  0
 20 82  1  0
 21 83  1  1
 22 84  1  0
 22 85  1  0
 23 86  1  0
 23 87  1  0
 24 88  1  0
 24 89  1  0
 27 90  1  0
 31 91  1  1
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 35 99  1  0
 36100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 43113  1  0
 43114  1  0
 43115  1  0
 44116  1  0
 44117  1  0
 44118  1  0
 45119  1  0
 45120  1  0
 47121  1  0
 47122  1  0
M  END


  Mrv1533004171519592D          

 48 47  0  0  0  0            999 V2000
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085    9.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085    8.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230    8.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374    8.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230    7.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   13.1921    0.0000 N   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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  2  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280312

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCCC(O)CC(=O)NC(CCCC(O)=O)C(=O)OC(CCCCCCCCCCC(C)C)CC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H74N2O7/c1-31(2)23-18-14-10-6-5-7-12-16-20-25-33(42)29-37(44)41-35(27-22-28-38(45)46)39(47)48-34(30-36(40)43)26-21-17-13-9-8-11-15-19-24-32(3)4/h31-35,42H,5-30H2,1-4H3,(H2,40,43)(H,41,44)(H,45,46)

> <INCHI_KEY>
BSNMYXPQSLGSDY-UHFFFAOYSA-N

> <FORMULA>
C39H74N2O7

> <MOLECULAR_WEIGHT>
683.028

> <EXACT_MASS>
682.549602731

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.49078618374475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(1-carbamoyl-13-methyltetradecan-2-yl)oxy]-5-(3-hydroxy-15-methylhexadecanamido)-6-oxohexanoic acid

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
9.593440422666667

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.538650888753693

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.017026372012702

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7346856313020584

> <JCHEM_POLAR_SURFACE_AREA>
156.02000000000004

> <JCHEM_REFRACTIVITY>
192.7132

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1-carbamoyl-13-methyltetradecan-2-yl)oxy]-5-(3-hydroxy-15-methylhexadecanamido)-6-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      33.316  20.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.650  18.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.984  20.775   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.317  20.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.651  20.775   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.985  20.005   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.318  20.775   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.652  20.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.986  20.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.319  20.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.653  20.775   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.987  20.005   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      49.320  20.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      50.654  20.005   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      50.654  18.465   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      51.988  20.775   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      53.322  20.005   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      53.322  18.465   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      54.655  20.775   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      55.989  20.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      55.989  18.465   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      57.323  17.695   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      57.323  16.155   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      58.656  15.385   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      59.990  16.155   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      58.656  13.845   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      57.323  20.775   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      57.323  22.315   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      58.656  20.005   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      59.990  20.775   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      61.324  20.005   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      62.657  20.775   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      63.991  20.005   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      65.325  20.775   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      66.658  20.005   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      67.992  20.775   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      69.326  20.005   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      70.659  20.775   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      71.993  20.005   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      73.327  20.775   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      74.660  20.005   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      75.994  20.775   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      74.660  18.465   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      59.990  22.315   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      61.324  23.085   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      62.657  22.315   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      61.324  24.625   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    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   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   21   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   45                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   31   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

View in JSmol

Synonyms

Value	Source
5-[(1,3-Dihydroxy-15-methylhexadecylidene)amino]-6-{[1-(C-hydroxycarbonimidoyl)-13-methyltetradecan-2-yl]oxy}-6-oxohexanoate	Generator

Chemical Formula

C₃₉H₇₄N₂O₇

Average Mass

683.0280 Da

Monoisotopic Mass

682.54960 Da

IUPAC Name

6-[(1-carbamoyl-13-methyltetradecan-2-yl)oxy]-5-(3-hydroxy-15-methylhexadecanamido)-6-oxohexanoic acid

Traditional Name

6-[(1-carbamoyl-13-methyltetradecan-2-yl)oxy]-5-(3-hydroxy-15-methylhexadecanamido)-6-oxohexanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCC(O)CC(=O)NC(CCCC(O)=O)C(=O)OC(CCCCCCCCCCC(C)C)CC(N)=O

InChI Identifier

InChI=1S/C39H74N2O7/c1-31(2)23-18-14-10-6-5-7-12-16-20-25-33(42)29-37(44)41-35(27-22-28-38(45)46)39(47)48-34(30-36(40)43)26-21-17-13-9-8-11-15-19-24-32(3)4/h31-35,42H,5-30H2,1-4H3,(H2,40,43)(H,41,44)(H,45,46)

InChI Key

BSNMYXPQSLGSDY-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-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
Fatty acid ester
Hydroxy fatty acid
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organic oxide
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	6.89	ALOGPS
logP	9.59	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	156.02 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	192.71 m³·mol⁻¹	ChemAxon
Polarizability	84.49 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

85076640

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-6-{[1-(c-hydroxycarbonimidoyl)-13-methyltetradecan-2-yl]oxy}-6-oxohexanoic acid (NP0280312)

MOL for NP0280312 (5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-6-{[1-(c-hydroxycarbonimidoyl)-13-methyltetradecan-2-yl]oxy}-6-oxohexanoic acid)

3D MOL for NP0280312 (5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-6-{[1-(c-hydroxycarbonimidoyl)-13-methyltetradecan-2-yl]oxy}-6-oxohexanoic acid)

3D SDF for NP0280312 (5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-6-{[1-(c-hydroxycarbonimidoyl)-13-methyltetradecan-2-yl]oxy}-6-oxohexanoic acid)

3D-SDF for NP0280312 (5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-6-{[1-(c-hydroxycarbonimidoyl)-13-methyltetradecan-2-yl]oxy}-6-oxohexanoic acid)

PDB for NP0280312 (5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-6-{[1-(c-hydroxycarbonimidoyl)-13-methyltetradecan-2-yl]oxy}-6-oxohexanoic acid)

3D PDB for NP0280312 (5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-6-{[1-(c-hydroxycarbonimidoyl)-13-methyltetradecan-2-yl]oxy}-6-oxohexanoic acid)

SMILES for NP0280312 (5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-6-{[1-(c-hydroxycarbonimidoyl)-13-methyltetradecan-2-yl]oxy}-6-oxohexanoic acid)

INCHI for NP0280312 (5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-6-{[1-(c-hydroxycarbonimidoyl)-13-methyltetradecan-2-yl]oxy}-6-oxohexanoic acid)

Structure for NP0280312 (5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-6-{[1-(c-hydroxycarbonimidoyl)-13-methyltetradecan-2-yl]oxy}-6-oxohexanoic acid)

3D Structure for NP0280312 (5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-6-{[1-(c-hydroxycarbonimidoyl)-13-methyltetradecan-2-yl]oxy}-6-oxohexanoic acid)