NP-MRD: Showing NP-Card for 2-hydroxy-n-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enimidic acid (NP0330287)

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Record Information

Version

1.0

Created at

2022-09-12 15:29:10 UTC

Updated at

2022-09-12 15:29:10 UTC

NP-MRD ID

NP0330287

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-n-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enimidic acid

Description

2-Hydroxy-N-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enimidic acid belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. 2-Hydroxy-N-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241504442D          

 54 54  0  0  0  0            999 V2000
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   18.5625    0.0000 C   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
  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
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 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  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 36  1  4  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  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

131131  0  0  0  0  0  0  0  0999 V2000
   -1.8708   -5.3777   -4.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277   -4.3387   -4.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -4.5311   -3.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -3.7297   -2.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293   -3.9656   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039   -3.1218   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7457   -3.3977    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9733   -2.6118    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943   -2.8378    2.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9569   -4.2515    3.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9341   -4.3425    4.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898   -3.1284   -4.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -3.0842   -5.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312   -1.9552   -4.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -0.6910   -5.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   -0.4416   -4.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755   -0.3654   -4.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -0.1394   -3.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0649    0.4220   -4.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871    0.3794   -2.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3207   -0.3773   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -0.1328   -0.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -0.3838   -1.5457 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3281   -1.4333   -0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183   -1.8117   -1.3534 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4379   -2.2443   -2.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -3.3253   -3.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196   -0.7080   -1.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8520   -0.5454    0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    0.5223   -1.8478 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3481    0.5232   -3.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    0.8254   -1.5773 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1553    1.6662   -2.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    1.7943   -2.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    2.6346   -2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016    2.1934   -2.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    4.0968   -1.9554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4499    4.7903   -2.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    4.7517   -1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    4.7444   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    5.3529   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090    4.4060   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    3.5764    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    4.3340    2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606    3.4060    3.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    2.5443    3.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295    1.5977    4.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    2.1774    5.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    3.0876    5.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930    3.5575    7.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    4.3211    7.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    5.5907    7.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    6.3094    7.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    5.3627    7.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432   -5.3324   -4.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -6.2835   -3.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -4.2747   -4.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471   -5.6074   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437   -2.6998   -2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -4.1662   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1921   -3.7001   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -5.0135   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645   -3.4177    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -2.0437   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8850   -4.4812    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5238   -3.0979   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0941   -1.5236    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9799   -2.9390    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732   -2.4619    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3470   -2.2061    3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485   -4.9749    2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241   -4.5493    3.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -5.0588    4.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -4.6818    5.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849   -3.3517    4.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648   -1.6608   -4.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368   -2.1187   -5.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    0.1538   -5.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -0.8315   -6.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -0.3652   -3.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -0.4868   -5.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5067    0.1519   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9303   -1.4198    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6035    1.3922   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    0.7215   -3.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837    1.3869   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    2.0211   -3.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    2.2448   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    4.1075   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    5.5169   -3.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    5.2525   -2.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643    4.2115    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    5.8785   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878    6.1609    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241504442D          

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M  END
> <DATABASE_ID>
NP0330287

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC=CC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCC(=O)C(=C)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H77NO10/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-30-37(48)42(52)44-34(32-53-43-41(51)40(50)39(49)38(31-45)54-43)36(47)29-26-25-28-35(46)33(3)27-23-21-19-11-9-7-5-2/h24,26,29-30,34,36-41,43,45,47-51H,3-23,25,27-28,31-32H2,1-2H3,(H,44,52)

> <INCHI_KEY>
MFDPZDJWPLVIDT-UHFFFAOYSA-N

> <FORMULA>
C43H77NO10

> <MOLECULAR_WEIGHT>
768.086

> <EXACT_MASS>
767.554747683

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.07291949469415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enamide

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
8.178666634666671

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.53571258131084

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.98054473767969

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834177627976

> <JCHEM_POLAR_SURFACE_AREA>
186.01

> <JCHEM_REFRACTIVITY>
214.86510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -13.337  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       9.336  14.630   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667  16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.000  16.940   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  19.250   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001  19.250   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001  20.790   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668  19.250   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.669  16.940   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003  19.250   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337  21.560   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.337  23.100   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.003  23.870   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.670  23.870   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.670  25.410   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.004  26.180   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.004  27.720   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.338  28.490   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.338  30.030   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.672  30.800   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.672  32.340   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.005  33.110   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.005  34.650   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
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   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
CONECT   36   22   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-N-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enimidate	Generator

Chemical Formula

C₄₃H₇₇NO₁₀

Average Mass

768.0860 Da

Monoisotopic Mass

767.55475 Da

IUPAC Name

2-hydroxy-N-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enamide

Traditional Name

2-hydroxy-N-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC=CC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCC(=O)C(=C)CCCCCCCCC

InChI Identifier

InChI=1S/C43H77NO10/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-30-37(48)42(52)44-34(32-53-43-41(51)40(50)39(49)38(31-45)54-43)36(47)29-26-25-28-35(46)33(3)27-23-21-19-11-9-7-5-2/h24,26,29-30,34,36-41,43,45,47-51H,3-23,25,27-28,31-32H2,1-2H3,(H,44,52)

InChI Key

MFDPZDJWPLVIDT-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 angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Angular pyranocoumarins

Alternative Parents

Substituents

Angular pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Fatty acid ester
Pyranone
Dicarboxylic acid or derivatives
Pyran
Fatty acyl
Benzenoid
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	6.33	ALOGPS
logP	8.18	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.01 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	214.87 m³·mol⁻¹	ChemAxon
Polarizability	93.07 Å³	ChemAxon
Number of Rings	1	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-n-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enimidic acid (NP0330287)

MOL for NP0330287 (2-hydroxy-n-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enimidic acid)

3D MOL for NP0330287 (2-hydroxy-n-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enimidic acid)

3D SDF for NP0330287 (2-hydroxy-n-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enimidic acid)

3D-SDF for NP0330287 (2-hydroxy-n-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enimidic acid)

PDB for NP0330287 (2-hydroxy-n-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enimidic acid)

3D PDB for NP0330287 (2-hydroxy-n-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enimidic acid)

SMILES for NP0330287 (2-hydroxy-n-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enimidic acid)

INCHI for NP0330287 (2-hydroxy-n-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enimidic acid)

Structure for NP0330287 (2-hydroxy-n-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enimidic acid)

3D Structure for NP0330287 (2-hydroxy-n-(3-hydroxy-9-methylidene-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-3-enimidic acid)