NP-MRD: Showing NP-Card for n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic acid (NP0161686)

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Record Information

Version

2.0

Created at

2022-09-02 19:55:37 UTC

Updated at

2022-09-02 19:55:37 UTC

NP-MRD ID

NP0161686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic acid

Description

N-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic 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. Based on a literature review very few articles have been published on N-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022221552D          

 51 53  0  0  0  0            999 V2000
    7.8141  -11.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5286  -11.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2431  -11.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2431  -12.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9575  -11.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6720  -11.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3865  -11.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1009  -11.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8154  -11.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5299  -11.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2444  -11.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9588  -11.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6733  -11.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6733  -10.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3878  -11.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1022  -11.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8167  -11.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5312  -11.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5312  -10.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2457  -11.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1022  -10.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3878   -9.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8167   -9.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8167   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1493   -8.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4042   -7.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9193   -7.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2292   -7.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4842   -8.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2688   -8.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4403   -9.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8819   -8.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6665   -8.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7103   -7.5226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3234   -6.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1519   -6.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3673   -5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7542   -6.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1958   -5.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1081   -7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7212   -6.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5058   -6.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1189   -6.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9035   -6.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0750   -7.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4619   -7.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6335   -8.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6773   -7.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0642   -8.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2357   -9.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2796   -8.0325    0.0000 O   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
  3  4  1  0  0  0  0
  3  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
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 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
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  4  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 40 51  1  0  0  0  0
M  END

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
   -0.0405    3.3810   -3.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    2.8964   -2.3170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    1.9544   -2.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986    1.5855   -3.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    1.3367   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -0.1446   -1.1630 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1153   -0.9600   -2.2062 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -1.1282   -2.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -2.0976   -3.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035   -0.4652   -2.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063   -0.5654   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450    0.1895   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195    0.1682    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2184   -1.1985    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -1.9351   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5380   -1.1718   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442   -1.9119   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8243   -1.1431   -0.9918 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7808   -1.9001   -1.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6183    0.2172   -1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9785    0.9016   -1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -0.3300   -1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -1.6259   -0.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.6612   -1.0553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    0.9160   -0.9730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2332    2.1764   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    1.6185    1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    2.2969    2.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    0.2295    1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -0.1675   -0.3082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1873   -0.0621   -0.8082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6034    1.2252   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134   -1.1251   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498   -2.4365   -0.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065   -1.0671    0.6072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5021   -0.0264    1.3826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5047   -0.3082    2.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1495   -1.4833    3.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6260   -1.6206    3.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4838   -2.8033    3.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461    0.5796    0.7418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1608    1.8642    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5861    2.1483    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9371    3.4428    1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2597    3.7947    1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2480    2.9204    1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8807    1.6239    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8651    0.7748    0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5450    1.2594    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0825   -0.0796    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9310   -0.9212    0.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7436   -0.3330    0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690    1.5795   -4.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    1.7938   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    1.6151   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735   -0.4627   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085   -3.0188   -3.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    0.6193   -2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3295   -0.8984   -3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -0.1059   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -1.6272   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310    1.2380   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0186   -0.2792   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611    0.6247    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8023    0.8482    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879   -1.7950    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5514   -1.1627    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455   -2.0751   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3999   -2.9185    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9501   -1.0827    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3611   -0.1474   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1615   -2.0758   -1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7052   -2.9204   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2265   -1.0856    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8271   -1.7779   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5283   -2.9768   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5974   -1.5321   -2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9761    0.8877   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2826    0.0793   -2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7864    2.0130   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4948    0.6280   -2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5597    0.7335   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114   -2.4274   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766    1.1221   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3629   -1.1842   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0137   -1.4136    4.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1101   -0.6290    3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9078   -2.2723    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1131   -2.1079    4.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861   -3.5361    3.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3910   -2.7209    3.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6905   -3.1836    2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3236    0.8850   -0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5785    2.7407    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8633    1.8630    2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1856    4.1661    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5493    4.8067    2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3051    3.1806    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8367   -0.1264    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 60  1  0
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 10 58  1  0
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  6 56  1  1
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  5 55  1  0
  4 53  1  0
  2  1  1  0
 23 83  1  0
 25 84  1  6
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 26 86  1  0
 30 87  1  1
 31 88  1  6
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 34 90  1  0
 36 91  1  1
 37 92  1  0
 37 93  1  0
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 39 96  1  0
 39 97  1  0
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 40100  1  0
 41101  1  6
 42102  1  0
 42103  1  0
 44104  1  0
 45105  1  0
 46106  1  0
 48107  1  0
M  END


  Mrv1652309022221552D          

 51 53  0  0  0  0            999 V2000
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    8.5286  -11.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2431  -11.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2431  -12.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9575  -11.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6720  -11.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3865  -11.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1009  -11.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8154  -11.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5299  -11.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2444  -11.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9588  -11.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6733  -11.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6733  -10.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3878  -11.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1022  -11.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8167  -11.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5312  -11.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5312  -10.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2457  -11.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1022  -10.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3878   -9.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8167   -9.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8167   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1493   -8.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4042   -7.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9193   -7.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2292   -7.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4842   -8.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2688   -8.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4403   -9.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8819   -8.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6665   -8.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7103   -7.5226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3234   -6.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1519   -6.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3673   -5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7542   -6.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1958   -5.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1081   -7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7212   -6.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5058   -6.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1189   -6.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9035   -6.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0750   -7.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4619   -7.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6335   -8.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6773   -7.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0642   -8.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2357   -9.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2796   -8.0325    0.0000 O   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
  3  4  1  0  0  0  0
  3  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
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 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
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  4  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 40 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCCCCCCCC(O)=NC(CC(O)=N)C(O)=NC1CC(=O)OC1C(O)C(O)=NC(CC(C)C)C1CC2=CC=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H56N4O10/c1-5-22(4)13-10-8-6-7-9-11-16-30(44)39-26(19-29(38)43)35(47)41-25-20-31(45)51-34(25)33(46)36(48)40-24(17-21(2)3)28-18-23-14-12-15-27(42)32(23)37(49)50-28/h12,14-15,21-22,24-26,28,33-34,42,46H,5-11,13,16-20H2,1-4H3,(H2,38,43)(H,39,44)(H,40,48)(H,41,47)

> <INCHI_KEY>
VSLDTXFIHLHUIT-UHFFFAOYSA-N

> <FORMULA>
C37H56N4O10

> <MOLECULAR_WEIGHT>
716.873

> <EXACT_MASS>
716.399644019

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.99832439253666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic acid

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.217050304500924

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.906507813629657

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.169030806427525

> <JCHEM_PKA_STRONGEST_BASIC>
12.570299036631347

> <JCHEM_POLAR_SURFACE_AREA>
234.90999999999997

> <JCHEM_REFRACTIVITY>
198.5368

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      14.586 -21.628   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.920 -20.858   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.254 -21.628   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.254 -23.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.587 -20.858   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.921 -21.628   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.255 -20.858   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.588 -21.628   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.922 -20.858   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.256 -21.628   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.589 -20.858   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.923 -21.628   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.257 -20.858   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      29.257 -19.318   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      30.591 -21.628   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      31.924 -20.858   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.258 -21.628   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.592 -20.858   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      34.592 -19.318   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      35.925 -21.628   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      31.924 -19.318   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      30.591 -18.548   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      33.258 -18.548   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      33.258 -17.008   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.012 -16.103   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.488 -14.639   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      31.583 -13.393   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      34.028 -14.639   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      34.504 -16.103   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.968 -16.579   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      36.289 -18.085   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      37.113 -15.549   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      38.577 -16.025   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      36.793 -14.042   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      37.937 -13.012   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.617 -11.505   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.152 -11.030   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.008 -12.060   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.832  -9.523   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      39.402 -13.488   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      40.546 -12.457   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.011 -12.933   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      43.155 -11.903   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      44.620 -12.379   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      44.940 -13.885   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      43.796 -14.915   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      44.116 -16.422   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      42.331 -14.439   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      41.187 -15.470   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      41.507 -16.976   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      39.722 -14.994   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41   51                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   42   49                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   40                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

View in JSmol

Synonyms

Value	Source
N-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidate	Generator

Chemical Formula

C₃₇H₅₆N₄O₁₀

Average Mass

716.8730 Da

Monoisotopic Mass

716.39964 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCC(O)=NC(CC(O)=N)C(O)=NC1CC(=O)OC1C(O)C(O)=NC(CC(C)C)C1CC2=CC=CC(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C37H56N4O10/c1-5-22(4)13-10-8-6-7-9-11-16-30(44)39-26(19-29(38)43)35(47)41-25-20-31(45)51-34(25)33(46)36(48)40-24(17-21(2)3)28-18-23-14-12-15-27(42)32(23)37(49)50-28/h12,14-15,21-22,24-26,28,33-34,42,46H,5-11,13,16-20H2,1-4H3,(H2,38,43)(H,39,44)(H,40,48)(H,41,47)

InChI Key

VSLDTXFIHLHUIT-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

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Benzopyran
Isochromane
2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Fatty amide
Gamma butyrolactone
Fatty acyl
N-acyl-amine
Benzenoid
Vinylogous acid
Tetrahydrofuran
Carboxamide group
Carboxylic acid ester
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Oxacycle
Carboximidic acid derivative
Carboximidic acid
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

162877316

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic acid (NP0161686)

MOL for NP0161686 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic acid)

3D MOL for NP0161686 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic acid)

3D SDF for NP0161686 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic acid)

3D-SDF for NP0161686 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic acid)

PDB for NP0161686 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic acid)

3D PDB for NP0161686 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic acid)

SMILES for NP0161686 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic acid)

INCHI for NP0161686 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic acid)

Structure for NP0161686 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic acid)

3D Structure for NP0161686 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]butanediimidic acid)