NP-MRD: Showing NP-Card for (2r)-2-hydroxy-22-methyl-n-[(2s,3s,4r)-1,3,4-trihydroxypentadecan-2-yl]tricosanimidic acid (NP0161827)

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Record Information

Version

1.0

Created at

2022-09-02 20:05:46 UTC

Updated at

2022-09-02 20:05:46 UTC

NP-MRD ID

NP0161827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-hydroxy-22-methyl-n-[(2s,3s,4r)-1,3,4-trihydroxypentadecan-2-yl]tricosanimidic acid

Description

(2R)-N-[(1S,2S,3R)-1-(Hydroxymethyl)-2,3-dihydroxytetradecyl]-2-hydroxy-22-methyltricosanamide belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). (2r)-2-hydroxy-22-methyl-n-[(2s,3s,4r)-1,3,4-trihydroxypentadecan-2-yl]tricosanimidic acid is found in Erimacrus isenbeckii. Based on a literature review very few articles have been published on (2R)-N-[(1S,2S,3R)-1-(Hydroxymethyl)-2,3-dihydroxytetradecyl]-2-hydroxy-22-methyltricosanamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022222052D          

 45 44  0  0  1  0            999 V2000
    6.6592   17.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   16.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737   15.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737   14.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   14.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   13.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   13.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316   10.0322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5171    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    9.6197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6605   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    8.7947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2316    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    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  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  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  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

124123  0  0  0  0  0  0  0  0999 V2000
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  -13.7485    1.4406    3.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8307    2.2676    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1999    1.5805    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3689    0.5442    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0390    0.8546   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9333    1.2968    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4802    0.2834    1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9892   -0.9755    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8115   -0.7679    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6062   -0.2164    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678    0.0712   -0.0724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3617    0.5651    0.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0392   -1.0298   -0.9941 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7615   -0.1285   -1.4198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -0.5999   -1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355   -1.5960   -2.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922   -0.1106   -1.0258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7857    0.7436    0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229    0.6703   -2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   -0.1108   -3.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -1.3041   -2.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -0.9876   -2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127   -2.2910   -2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -2.4653   -1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5729   -0.3815    1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2177   -1.6047    2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6614   -2.7121    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6289   -2.6920    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6904   -1.1219    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7282    0.7114    2.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8125   -1.4199    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5671   -1.8447   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7997    2.3746   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5520    1.1777    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4678    2.0927    2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0146    2.8336    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1365    4.1654    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5279    4.8019   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1628    4.8329    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 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  6
 13 70  1  0
 14 71  1  1
 15 72  1  0
 16 73  1  6
 17 74  1  0
 17 75  1  0
 18 76  1  0
 21 77  1  0
 22 78  1  1
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 33 99  1  0
 34100  1  0
 34101  1  0
 35102  1  0
 35103  1  0
 36104  1  0
 36105  1  0
 37106  1  0
 37107  1  0
 38108  1  0
 38109  1  0
 39110  1  0
 39111  1  0
 40112  1  0
 40113  1  0
 41114  1  0
 41115  1  0
 42116  1  0
 42117  1  0
 43118  1  0
 44119  1  0
 44120  1  0
 44121  1  0
 45122  1  0
 45123  1  0
 45124  1  0
M  END


  Mrv1652309022222052D          

 45 44  0  0  1  0            999 V2000
    6.6592   17.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   16.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737   15.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737   14.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   14.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   13.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   13.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316   10.0322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5171    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    9.6197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6605   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    8.7947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2316    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    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  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  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  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C(O)[C@H](O)CCCCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H79NO5/c1-4-5-6-7-8-18-22-25-28-31-36(42)38(44)35(33-41)40-39(45)37(43)32-29-26-23-20-17-15-13-11-9-10-12-14-16-19-21-24-27-30-34(2)3/h34-38,41-44H,4-33H2,1-3H3,(H,40,45)/t35-,36+,37+,38-/m0/s1

> <INCHI_KEY>
IKABDJBSKJGCAO-LQDUMDOSSA-N

> <FORMULA>
C39H79NO5

> <MOLECULAR_WEIGHT>
642.063

> <EXACT_MASS>
641.595824648

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
84.77666021353244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-22-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]tricosanimidic acid

> <ALOGPS_LOGP>
8.83

> <JCHEM_LOGP>
12.010297696000002

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.402399073450564

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.217947550008537

> <JCHEM_PKA_STRONGEST_BASIC>
2.0097858431242006

> <JCHEM_POLAR_SURFACE_AREA>
113.51

> <JCHEM_REFRACTIVITY>
191.14110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-22-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]tricosanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      12.431  31.817   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.431  30.277   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.764  29.507   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.764  27.967   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.098  27.197   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.098  25.657   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.432  24.887   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.432  23.347   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.765  22.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.765  21.037   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.099  20.267   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.099  18.727   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.765  17.957   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      20.433  17.957   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      21.766  18.727   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.433  16.417   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.099  15.647   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.765  16.417   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      21.766  15.647   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.433  13.337   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      23.100  11.797   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      49.774  11.797   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₇₉NO₅

Average Mass

642.0630 Da

Monoisotopic Mass

641.59582 Da

IUPAC Name

(2R)-2-hydroxy-22-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]tricosanimidic acid

Traditional Name

(2R)-2-hydroxy-22-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]tricosanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C(O)[C@H](O)CCCCCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C39H79NO5/c1-4-5-6-7-8-18-22-25-28-31-36(42)38(44)35(33-41)40-39(45)37(43)32-29-26-23-20-17-15-13-11-9-10-12-14-16-19-21-24-27-30-34(2)3/h34-38,41-44H,4-33H2,1-3H3,(H,40,45)/t35-,36+,37+,38-/m0/s1

InChI Key

IKABDJBSKJGCAO-LQDUMDOSSA-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
Erimacrus isenbeckii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	8.83	ALOGPS
logP	12.01	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	2.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	113.51 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	191.14 m³·mol⁻¹	ChemAxon
Polarizability	84.78 Å³	ChemAxon
Number of Rings	0	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

15508080

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-hydroxy-22-methyl-n-[(2s,3s,4r)-1,3,4-trihydroxypentadecan-2-yl]tricosanimidic acid (NP0161827)

MOL for NP0161827 ((2r)-2-hydroxy-22-methyl-n-[(2s,3s,4r)-1,3,4-trihydroxypentadecan-2-yl]tricosanimidic acid)

3D MOL for NP0161827 ((2r)-2-hydroxy-22-methyl-n-[(2s,3s,4r)-1,3,4-trihydroxypentadecan-2-yl]tricosanimidic acid)

3D SDF for NP0161827 ((2r)-2-hydroxy-22-methyl-n-[(2s,3s,4r)-1,3,4-trihydroxypentadecan-2-yl]tricosanimidic acid)

3D-SDF for NP0161827 ((2r)-2-hydroxy-22-methyl-n-[(2s,3s,4r)-1,3,4-trihydroxypentadecan-2-yl]tricosanimidic acid)

PDB for NP0161827 ((2r)-2-hydroxy-22-methyl-n-[(2s,3s,4r)-1,3,4-trihydroxypentadecan-2-yl]tricosanimidic acid)

3D PDB for NP0161827 ((2r)-2-hydroxy-22-methyl-n-[(2s,3s,4r)-1,3,4-trihydroxypentadecan-2-yl]tricosanimidic acid)

SMILES for NP0161827 ((2r)-2-hydroxy-22-methyl-n-[(2s,3s,4r)-1,3,4-trihydroxypentadecan-2-yl]tricosanimidic acid)

INCHI for NP0161827 ((2r)-2-hydroxy-22-methyl-n-[(2s,3s,4r)-1,3,4-trihydroxypentadecan-2-yl]tricosanimidic acid)

Structure for NP0161827 ((2r)-2-hydroxy-22-methyl-n-[(2s,3s,4r)-1,3,4-trihydroxypentadecan-2-yl]tricosanimidic acid)

3D Structure for NP0161827 ((2r)-2-hydroxy-22-methyl-n-[(2s,3s,4r)-1,3,4-trihydroxypentadecan-2-yl]tricosanimidic acid)