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}-13-methyltetradecanimidic acid (NP0316262)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 15:20:15 UTC

Updated at

2022-09-11 15:20:15 UTC

NP-MRD ID

NP0316262

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}-13-methyltetradecanimidic 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}-13-methyltetradecanimidic acid belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. 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}-13-methyltetradecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112217202D          

 45 47  0  0  0  0            999 V2000
   11.9818   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6962   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6962   -4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4107   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1252   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8397   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5541   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2686   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9831   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6975   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4120   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1265   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8410   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5554   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2699   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2699   -4.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9844   -5.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6988   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7851   -4.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5920   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9276   -3.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0045   -5.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4525   -5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6240   -6.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0109   -7.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4087   -6.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5802   -7.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0218   -6.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8064   -6.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4195   -5.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2479   -5.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4633   -4.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8610   -4.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9779   -7.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7625   -7.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9341   -8.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7187   -8.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8902   -9.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2771   -9.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4925   -9.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8794  -10.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3210   -8.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5363   -8.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9232   -9.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3648   -7.7719    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
  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  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  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
 40 42  2  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 34 45  1  0  0  0  0
M  END

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
   11.4922    1.8421   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0655    1.5050   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0910    0.4208   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9713    1.1768    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417   -0.0231    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0966   -0.2442    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1683   -1.3815    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747   -1.2811   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -0.0760   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    0.0242    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074   -1.1082    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -1.2662   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -0.0633   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    0.3529    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -0.6653    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -1.8865    1.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -0.5713    0.5295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    0.6221    0.0122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8143    0.6396   -1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    0.7301   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    0.4027   -3.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758    1.2376   -0.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    0.6625    0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0987   -0.7176    0.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6789   -1.3775    1.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5652   -0.5165    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    0.2182    1.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426   -1.0118   -0.3941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8304   -0.7989   -0.2763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2319   -1.7097    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6775   -1.7262    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1657   -0.3686    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7703   -2.6486    2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3198   -1.0675   -1.6452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7498   -0.8006   -1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1494    0.6127   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4213    0.8912   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7600    2.2142   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8637    3.2313   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5580    2.9486   -1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6924    3.9885   -1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2223    1.6327   -1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006    1.2149   -2.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281    2.1188   -2.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6008   -0.1248   -2.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3264    2.3372   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6520    2.5709   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2055    0.9305   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5661    2.4246    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2125   -0.1565    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8000   -0.2107   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0773    0.9097   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2800    2.0548    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3976    1.0203    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8687   -0.8712    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7491    0.2008   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5848    0.7200    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6391   -0.4745    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7865   -2.3099    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178   -1.4976    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -2.2219   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0539   -1.2569   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675   -0.0996   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    0.8281   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924    0.9616    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112    0.1606    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -2.0766    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -1.0165    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -2.1939   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143   -1.4204   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -0.3224   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    0.7904   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    0.7398    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    1.2480   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326   -2.7613    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    1.5194    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    1.5669   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -0.2707   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    1.2178    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -1.3610   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267   -1.9968    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057    1.2114    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9388    0.2505   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9486   -2.7743    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6733   -1.4641    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3743   -2.1672    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0650   -0.2430    2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2379   -0.2950    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6487    0.4795    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7652   -2.4363    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9645   -2.3686    3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6917   -3.6701    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0519   -2.0561   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4829   -1.5423   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7921   -0.8177   -3.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1586    0.1155   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7555    2.4528   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1328    4.2704   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7841    4.1188   -2.0214 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  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 23 18  1  0
 45 34  1  0
 42 36  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 14 74  1  0
 16 75  1  0
 18 76  1  1
 19 77  1  0
 19 78  1  0
 23 79  1  1
 24 80  1  6
 25 81  1  0
 27 82  1  0
 29 83  1  1
 30 84  1  0
 30 85  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  6
 35 94  1  0
 35 95  1  0
 37 96  1  0
 38 97  1  0
 39 98  1  0
 41 99  1  0
M  END


  Mrv1652309112217202D          

 45 47  0  0  0  0            999 V2000
   11.9818   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6962   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6962   -4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4107   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1252   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8397   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5541   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2686   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9831   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6975   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4120   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1265   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8410   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5554   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2699   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2699   -4.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9844   -5.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6988   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7851   -4.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5920   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9276   -3.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0045   -5.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4525   -5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6240   -6.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0109   -7.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4087   -6.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5802   -7.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0218   -6.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8064   -6.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4195   -5.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2479   -5.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4633   -4.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8610   -4.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9779   -7.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7625   -7.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9341   -8.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7187   -8.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8902   -9.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2771   -9.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4925   -9.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8794  -10.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3210   -8.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5363   -8.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9232   -9.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3648   -7.7719    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
  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  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  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
 40 42  2  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 34 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316262

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCCC(O)=NC1CC(=O)OC1C(O)C(O)=NC(CC(C)C)C1CC2=CC=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H54N2O8/c1-22(2)15-12-10-8-6-5-7-9-11-13-18-29(39)36-26-21-30(40)45-33(26)32(41)34(42)37-25(19-23(3)4)28-20-24-16-14-17-27(38)31(24)35(43)44-28/h14,16-17,22-23,25-26,28,32-33,38,41H,5-13,15,18-21H2,1-4H3,(H,36,39)(H,37,42)

> <INCHI_KEY>
BERAGSAGTUCEKR-UHFFFAOYSA-N

> <FORMULA>
C35H54N2O8

> <MOLECULAR_WEIGHT>
630.823

> <EXACT_MASS>
630.388016707

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
71.08426134344697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <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}-13-methyltetradecanimidic acid

> <JCHEM_LOGP>
7.626506102983425

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.727868714871106

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5037647547415505

> <JCHEM_PKA_STRONGEST_BASIC>
3.804712523673175

> <JCHEM_POLAR_SURFACE_AREA>
158.23999999999998

> <JCHEM_REFRACTIVITY>
171.12549999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <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}-13-methyltetradecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      22.366 -10.687   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.700  -9.917   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.700  -8.377   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.033 -10.687   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.367  -9.917   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.701 -10.687   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.034  -9.917   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.368 -10.687   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.702  -9.917   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.035 -10.687   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.369  -9.917   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.703 -10.687   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.036  -9.917   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.370 -10.687   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.704  -9.917   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      39.704  -8.377   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      41.037 -10.687   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      42.371  -9.917   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.532  -8.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      44.038  -8.065   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      44.665  -6.658   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      44.808  -9.399   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      43.778 -10.543   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.098 -12.049   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      42.954 -13.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      45.563 -12.525   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      45.883 -14.032   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      46.707 -11.495   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      48.172 -11.971   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      49.316 -10.940   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      48.996  -9.434   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      47.532  -8.958   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      50.141  -8.404   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      48.492 -13.477   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      49.957 -13.953   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      50.277 -15.459   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      51.742 -15.935   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      52.062 -17.442   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      50.917 -18.472   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      49.453 -17.996   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      48.308 -19.027   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      49.132 -16.490   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      47.668 -16.014   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      46.523 -17.044   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      47.348 -14.508   0.000  0.00  0.00           O+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   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   36   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   34                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   94    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}-13-methyltetradecanimidate	Generator

Chemical Formula

C₃₅H₅₄N₂O₈

Average Mass

630.8230 Da

Monoisotopic Mass

630.38802 Da

IUPAC Name

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}-13-methyltetradecanimidic acid

Traditional 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}-13-methyltetradecanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCC(O)=NC1CC(=O)OC1C(O)C(O)=NC(CC(C)C)C1CC2=CC=CC(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C35H54N2O8/c1-22(2)15-12-10-8-6-5-7-9-11-13-18-29(39)36-26-21-30(40)45-33(26)32(41)34(42)37-25(19-23(3)4)28-20-24-16-14-17-27(38)31(24)35(43)44-28/h14,16-17,22-23,25-26,28,32-33,38,41H,5-13,15,18-21H2,1-4H3,(H,36,39)(H,37,42)

InChI Key

BERAGSAGTUCEKR-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 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

2-benzopyrans

Direct Parent

2-benzopyrans

Alternative Parents

Substituents

2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Benzenoid
N-acyl-amine
Gamma butyrolactone
Fatty amide
Dicarboxylic acid or derivatives
Vinylogous acid
Tetrahydrofuran
Secondary carboxylic acid amide
Secondary alcohol
Lactone
Carboxylic acid ester
Carboxamide group
Oxacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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
logP	7.63	ChemAxon
pKa (Strongest Acidic)	1.5	ChemAxon
pKa (Strongest Basic)	3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.24 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	171.13 m³·mol⁻¹	ChemAxon
Polarizability	71.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162815245

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}-13-methyltetradecanimidic acid (NP0316262)

MOL for NP0316262 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-13-methyltetradecanimidic acid)

3D MOL for NP0316262 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-13-methyltetradecanimidic acid)

3D SDF for NP0316262 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-13-methyltetradecanimidic acid)

3D-SDF for NP0316262 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-13-methyltetradecanimidic acid)

PDB for NP0316262 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-13-methyltetradecanimidic acid)

3D PDB for NP0316262 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-13-methyltetradecanimidic acid)

SMILES for NP0316262 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-13-methyltetradecanimidic acid)

INCHI for NP0316262 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-13-methyltetradecanimidic acid)

Structure for NP0316262 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-13-methyltetradecanimidic acid)

3D Structure for NP0316262 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-13-methyltetradecanimidic acid)