NP-MRD: Showing NP-Card for (9z)-n-(3-{2,6-dibromo-4-[(2z)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)-15-methylhexadec-9-enimidic acid (NP0197389)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 15:38:38 UTC

Updated at

2022-09-04 15:38:38 UTC

NP-MRD ID

NP0197389

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9z)-n-(3-{2,6-dibromo-4-[(2z)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)-15-methylhexadec-9-enimidic acid

Description

Lipopurealin D belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on Lipopurealin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217382D          

 46 47  0  0  0  0            999 V2000
   -3.5211   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -8.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -5.2816    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -5.2816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -4.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -5.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -6.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1139   -6.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8985   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8985   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5659   -8.3224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1139   -8.0924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -8.1395    0.0000 Br  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  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  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
 17 19  2  0  0  0  0
 19 20  1  4  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  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 38 43  1  0  0  0  0
 28 44  1  0  0  0  0
 44 45  2  0  0  0  0
 24 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

 98 99  0  0  0  0  0  0  0  0999 V2000
   16.2325   -0.1183   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8486   -1.0360   -2.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1786   -1.2218   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6412   -2.3861   -0.5265 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0239   -2.1604    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -0.8445    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6303   -0.1410    2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2085    0.3965    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4465   -0.6662    1.4509 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4338   -1.1789    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4254   -2.6348    0.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1540   -0.6078    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -1.5077    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831   -0.6089   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809   -0.1990    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455    0.6606    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    1.2255    2.0066 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    1.1534   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    2.0070   -0.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942    1.6783   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    0.8478   -2.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    0.6351   -2.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    1.9479   -2.8176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    2.4246   -2.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472    3.8192   -2.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    1.6497   -2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294    2.1661   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097    1.4466   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -0.0134   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1165   -0.7573   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043   -0.2416    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0033   -0.9360    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0244   -0.7702    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2031   -0.1429    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5961    0.4311    1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7688   -0.0497    2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1341    0.0164    1.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3957   -0.7938    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8938   -0.6501    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1201    0.8159    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7481   -1.1930    1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6733    0.7551   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    1.3968   -3.4152 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.7193   -0.1252   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9667    0.6558    0.8205 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8359    1.6095    1.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8763   -0.2741   -0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7203   -3.2802   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4861   -2.8939    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2055    0.7656    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4802   -0.8159    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4024    1.1759    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8970    0.9581    2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4898   -2.9612    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044   -2.1755    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3045   -2.0860   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875   -0.5674    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    2.5857   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    1.1057   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    1.4412   -3.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471   -0.1289   -2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    0.0576   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504    0.0531   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    4.3448   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    1.7253   -3.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    0.5930   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    3.2474   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402    1.9452   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051    1.7094   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024    1.9100    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838   -0.1662    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655   -0.5032   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685   -0.5477   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077   -1.8271   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9871   -0.4369    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788    0.8289    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7307   -2.0451    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3217   -0.7509    2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8728   -1.1556   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8229   -0.0815   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7529    0.5174    2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8144    1.5712    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7661    0.5743    3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5648   -1.0913    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8878   -0.3578    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4020    1.1033    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9050   -0.3927   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1079   -1.8391    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0349   -1.1914   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4948    1.3192    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1659    1.3318   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7945    1.0051   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6957   -1.5482    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2648   -1.9954    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0540   -0.3996    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4218   -0.4382   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8952    2.5109    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1576    0.7225   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 39  1  0
 39 41  1  0
 39 38  1  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 34  1  0
 34 33  2  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 24  1  0
 24 25  1  0
 24 23  2  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 16  2  0
 16 17  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  1  0
 12 45  2  0
 45 46  1  0
 12 10  1  0
 10 11  1  0
 10  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  3 47  1  0
 14 44  1  0
 44 42  2  0
 42 43  1  0
 42 18  1  0
 47  6  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 39 89  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 38 87  1  0
 38 88  1  0
 37 85  1  0
 37 86  1  0
 36 83  1  0
 36 84  1  0
 35 81  1  0
 35 82  1  0
 34 80  1  0
 33 79  1  0
 32 77  1  0
 32 78  1  0
 31 75  1  0
 31 76  1  0
 30 73  1  0
 30 74  1  0
 29 71  1  0
 29 72  1  0
 28 69  1  0
 28 70  1  0
 27 67  1  0
 27 68  1  0
 26 65  1  0
 26 66  1  0
 25 64  1  0
 22 62  1  0
 22 63  1  0
 21 60  1  0
 21 61  1  0
 20 58  1  0
 20 59  1  0
 15 57  1  0
 13 55  1  0
 13 56  1  0
 46 97  1  0
 11 54  1  0
  8 52  1  0
  8 53  1  0
  7 50  1  0
  7 51  1  0
  5 49  1  0
  4 48  1  0
  2  1  1  0
 47 98  1  0
 44 96  1  0
M  END


  Mrv1652309042217382D          

 46 47  0  0  0  0            999 V2000
   -3.5211   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -8.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -5.2816    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -5.2816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -4.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -5.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -6.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1139   -6.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8985   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8985   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5659   -8.3224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1139   -8.0924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -8.1395    0.0000 Br  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  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  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
 17 19  2  0  0  0  0
 19 20  1  4  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  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 38 43  1  0  0  0  0
 28 44  1  0  0  0  0
 44 45  2  0  0  0  0
 24 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197389

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC\C=C/CCCCCCCC(O)=NCCCOC1=C(Br)C=C(C\C(=N\O)C(O)=NCCC2=CNC(=N)N2)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C34H52Br2N6O4/c1-25(2)15-12-10-8-6-4-3-5-7-9-11-13-16-31(43)38-18-14-20-46-32-28(35)21-26(22-29(32)36)23-30(42-45)33(44)39-19-17-27-24-40-34(37)41-27/h4,6,21-22,24-25,45H,3,5,7-20,23H2,1-2H3,(H,38,43)(H,39,44)(H3,37,40,41)/b6-4-,42-30-

> <INCHI_KEY>
PUHCWEZLACSKQF-ADSDFSMZSA-N

> <FORMULA>
C34H52Br2N6O4

> <MOLECULAR_WEIGHT>
768.636

> <EXACT_MASS>
766.24168

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
79.82534777144302

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-N-(3-{2,6-dibromo-4-[(2Z)-2-(hydroxyimino)-2-{[2-(2-imino-2,3-dihydro-1H-imidazol-4-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)-15-methylhexadec-9-enimidic acid

> <JCHEM_LOGP>
6.813385085020508

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.8852747116675634

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.520329228180307

> <JCHEM_PKA_STRONGEST_BASIC>
7.679169761277958

> <JCHEM_POLAR_SURFACE_AREA>
154.91000000000003

> <JCHEM_REFRACTIVITY>
205.152

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-N-(3-{2,6-dibromo-4-[(2Z)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)-15-methylhexadec-9-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.573 -11.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.033 -11.193   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.263  -9.859   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.263 -12.526   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.723 -12.526   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.953 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.413 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.357 -15.194   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.897 -15.194   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.897 -12.526   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -11.193   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.207 -11.193   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.977 -12.526   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.517 -12.526   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.287 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.827 -13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.597 -12.526   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       9.597 -15.194   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      11.137 -15.194   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.907 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.447 -13.860   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.217 -12.526   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.757 -12.526   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.527 -11.193   0.000  0.00  0.00           C+0
HETATM   26 Br   UNK     0      15.757  -9.859   0.000  0.00  0.00          Br+0
HETATM   27  C   UNK     0      18.067 -11.193   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.837 -12.526   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.377 -12.526   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.147 -11.193   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      20.377  -9.859   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      21.147  -8.525   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      22.687 -11.193   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      23.457  -9.859   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      23.457 -12.526   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      24.997 -12.526   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.767 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.307 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.213 -12.614   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      29.677 -13.090   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      29.677 -14.630   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      30.923 -15.535   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      28.213 -15.106   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      18.067 -13.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.527 -13.860   0.000  0.00  0.00           C+0
HETATM   46 Br   UNK     0      15.757 -15.194   0.000  0.00  0.00          Br+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                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   45                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   44                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   38                                                       
CONECT   44   28   45                                                       
CONECT   45   44   24   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₂Br₂N₆O₄

Average Mass

768.6360 Da

Monoisotopic Mass

766.24168 Da

IUPAC Name

(9Z)-N-(3-{2,6-dibromo-4-[(2Z)-2-(hydroxyimino)-2-{[2-(2-imino-2,3-dihydro-1H-imidazol-4-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)-15-methylhexadec-9-enimidic acid

Traditional Name

(9Z)-N-(3-{2,6-dibromo-4-[(2Z)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)-15-methylhexadec-9-enimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC\C=C/CCCCCCCC(O)=NCCCOC1=C(Br)C=C(C\C(=N\O)C(O)=NCCC2=CNC(=N)N2)C=C1Br

InChI Identifier

InChI=1S/C34H52Br2N6O4/c1-25(2)15-12-10-8-6-4-3-5-7-9-11-13-16-31(43)38-18-14-20-46-32-28(35)21-26(22-29(32)36)23-30(42-45)33(44)39-19-17-27-24-40-34(37)41-27/h4,6,21-22,24-25,45H,3,5,7-20,23H2,1-2H3,(H,38,43)(H,39,44)(H3,37,40,41)/b6-4-,42-30-

InChI Key

PUHCWEZLACSKQF-ADSDFSMZSA-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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Halobenzene
Bromobenzene
Alkyl aryl ether
Monocyclic benzene moiety
Aryl halide
Aryl bromide
Heteroaromatic compound
Ketoxime
Imidazole
Azole
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxime
Ether
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.81	ChemAxon
pKa (Strongest Acidic)	1.52	ChemAxon
pKa (Strongest Basic)	7.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	154.91 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	205.15 m³·mol⁻¹	ChemAxon
Polarizability	79.83 Å³	ChemAxon
Number of Rings	2	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

15225866

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9z)-n-(3-{2,6-dibromo-4-[(2z)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)-15-methylhexadec-9-enimidic acid (NP0197389)

MOL for NP0197389 ((9z)-n-(3-{2,6-dibromo-4-[(2z)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)-15-methylhexadec-9-enimidic acid)

3D MOL for NP0197389 ((9z)-n-(3-{2,6-dibromo-4-[(2z)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)-15-methylhexadec-9-enimidic acid)

3D SDF for NP0197389 ((9z)-n-(3-{2,6-dibromo-4-[(2z)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)-15-methylhexadec-9-enimidic acid)

3D-SDF for NP0197389 ((9z)-n-(3-{2,6-dibromo-4-[(2z)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)-15-methylhexadec-9-enimidic acid)

PDB for NP0197389 ((9z)-n-(3-{2,6-dibromo-4-[(2z)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)-15-methylhexadec-9-enimidic acid)

3D PDB for NP0197389 ((9z)-n-(3-{2,6-dibromo-4-[(2z)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)-15-methylhexadec-9-enimidic acid)

SMILES for NP0197389 ((9z)-n-(3-{2,6-dibromo-4-[(2z)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)-15-methylhexadec-9-enimidic acid)

INCHI for NP0197389 ((9z)-n-(3-{2,6-dibromo-4-[(2z)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)-15-methylhexadec-9-enimidic acid)

Structure for NP0197389 ((9z)-n-(3-{2,6-dibromo-4-[(2z)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)-15-methylhexadec-9-enimidic acid)

3D Structure for NP0197389 ((9z)-n-(3-{2,6-dibromo-4-[(2z)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)-15-methylhexadec-9-enimidic acid)