NP-MRD: Showing NP-Card for 2-hydroxy-n-[(4e,8e)-3-hydroxy-9-methyl-1-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid (NP0177890)

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Record Information

Version

2.0

Created at

2022-09-03 15:47:23 UTC

Updated at

2022-09-03 15:47:23 UTC

NP-MRD ID

NP0177890

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-n-[(4e,8e)-3-hydroxy-9-methyl-1-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid

Description

SCHEMBL20467805 belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. 2-hydroxy-n-[(4e,8e)-3-hydroxy-9-methyl-1-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid is found in Hypsizygus marmoreus. Based on a literature review very few articles have been published on SCHEMBL20467805.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032217472D          

 51 51  0  0  0  0            999 V2000
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 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
M  END

     RDKit          3D

130130  0  0  0  0  0  0  0  0999 V2000
   12.3603    3.0400    1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2184    1.9468    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8989    1.6496    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1823    2.6519   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8648    3.8968   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0547    4.9218   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6212    4.8050   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    3.6164   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2476    1.2712   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    1.6183   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752    0.4326   -2.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -0.7467   -1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874   -0.4876   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -0.1557   -0.5564 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2313    0.0264    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    1.0969    1.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806   -0.7025    1.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -1.7815    0.4046 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6079   -3.0218    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -4.0888   -0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -5.2708    0.0180 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0159   -6.3540    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463   -7.6070    0.7907 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0081   -8.7449    1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -8.9978    0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -8.0587   -0.5322 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8211   -9.2919   -0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -7.0918   -1.6462 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6853   -7.5239   -2.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -5.6818   -1.3018 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0640   -4.7873   -2.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -2.2091    0.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5445   -2.5662    2.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -1.3139    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242   -1.1440    1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4602   -0.4005    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3099   -1.1690    2.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7906    1.1584   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8931    2.3580   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3631    3.2180    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4917    4.4269    1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5202    5.2536   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9449    5.6968   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9717    6.5557   -1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0790    7.7478   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4864    3.2691    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1306    2.6773    2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0153    2.0979   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3036    0.6518   -2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40108  1  0
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 51128  1  0
 51129  1  0
 51130  1  0
M  END


  Mrv1652309032217472D          

 51 51  0  0  0  0            999 V2000
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 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
M  END
> <DATABASE_ID>
NP0177890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC(O)C(O)=NC(COC1CC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C(/C)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H79NO8/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-37(46)42(50)43-35(32-51-38-30-34(31-44)39(47)41(49)40(38)48)36(45)28-25-21-23-27-33(3)26-22-19-17-11-9-7-5-2/h25,27-28,34-41,44-49H,4-24,26,29-32H2,1-3H3,(H,43,50)/b28-25+,33-27+

> <INCHI_KEY>
CWYKTPKKNCPQTI-YIVLLMPVSA-N

> <FORMULA>
C42H79NO8

> <MOLECULAR_WEIGHT>
726.093

> <EXACT_MASS>
725.580568508

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
90.95664765909801

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid

> <JCHEM_LOGP>
8.882870116000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.768408341475958

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.067674229139985

> <JCHEM_PKA_STRONGEST_BASIC>
1.8360194908545155

> <JCHEM_POLAR_SURFACE_AREA>
163.2

> <JCHEM_REFRACTIVITY>
209.33960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      24.006  -4.620   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   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32                                                            
CONECT   34   20   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₉NO₈

Average Mass

726.0930 Da

Monoisotopic Mass

725.58057 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(O)C(O)=NC(COC1CC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C(/C)CCCCCCCCC

InChI Identifier

InChI=1S/C42H79NO8/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-37(46)42(50)43-35(32-51-38-30-34(31-44)39(47)41(49)40(38)48)36(45)28-25-21-23-27-33(3)26-22-19-17-11-9-7-5-2/h25,27-28,34-41,44-49H,4-24,26,29-32H2,1-3H3,(H,43,50)/b28-25+,33-27+

InChI Key

CWYKTPKKNCPQTI-YIVLLMPVSA-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

Species Name	Source	Reference
Hypsizygus marmoreus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclohexanols

Alternative Parents

Substituents

Cyclohexanol
Cyclitol or derivatives
Fatty amide
Monosaccharide
Fatty acyl
N-acyl-amine
Cyclic alcohol
Secondary carboxylic acid amide
Carboxamide group
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Primary alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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

78444228

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135300706

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-[(4e,8e)-3-hydroxy-9-methyl-1-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid (NP0177890)

MOL for NP0177890 (2-hydroxy-n-[(4e,8e)-3-hydroxy-9-methyl-1-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid)

3D MOL for NP0177890 (2-hydroxy-n-[(4e,8e)-3-hydroxy-9-methyl-1-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid)

3D SDF for NP0177890 (2-hydroxy-n-[(4e,8e)-3-hydroxy-9-methyl-1-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid)

3D-SDF for NP0177890 (2-hydroxy-n-[(4e,8e)-3-hydroxy-9-methyl-1-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid)

PDB for NP0177890 (2-hydroxy-n-[(4e,8e)-3-hydroxy-9-methyl-1-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid)

3D PDB for NP0177890 (2-hydroxy-n-[(4e,8e)-3-hydroxy-9-methyl-1-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid)

SMILES for NP0177890 (2-hydroxy-n-[(4e,8e)-3-hydroxy-9-methyl-1-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid)

INCHI for NP0177890 (2-hydroxy-n-[(4e,8e)-3-hydroxy-9-methyl-1-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid)

Structure for NP0177890 (2-hydroxy-n-[(4e,8e)-3-hydroxy-9-methyl-1-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid)

3D Structure for NP0177890 (2-hydroxy-n-[(4e,8e)-3-hydroxy-9-methyl-1-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidic acid)