NP-MRD: Showing NP-Card for EQ-1 (NP0071169)

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Record Information

Version

2.0

Created at

2022-04-28 16:33:51 UTC

Updated at

2022-04-28 16:33:51 UTC

NP-MRD ID

NP0071169

Secondary Accession Numbers

None

Natural Product Identification

Common Name

EQ-1

Description

SCHEMBL1056065 belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. EQ-1 is found in Emericella quadrilineata. Based on a literature review very few articles have been published on SCHEMBL1056065.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218332D          

 47 46  0  0  0  0            999 V2000
    7.0421    5.7158    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3276    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1039    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5328    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9618    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296    6.4302    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  2  0  0  0  0
  5  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 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  2  0  0  0  0
 27 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
 44 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
M  CHG  1   1   1
M  END

     RDKit          3D

131130  0  0  0  0  0  0  0  0999 V2000
   16.6948   -1.9295    3.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8830   -1.7298    1.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5112   -0.6048    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7163   -0.4100   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629   -0.0401    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1700    1.2193    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7171    1.6200    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9996    1.8517   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6122    2.3097   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4658    1.5270    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4800    1.1249    1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    0.4059    2.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861    0.9853    2.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173    1.4565    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0161    0.3234    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -0.8627   -0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    0.5582    0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -0.5731    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -1.4401    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007   -0.8295   -0.8247 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.4142    0.0911   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -1.9195   -1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -0.1145   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -0.9332    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -1.6609   -0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847   -1.0851   -1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7561   -1.9224   -2.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6958   -1.1449   -3.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6108   -1.3699   -1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2773   -0.3000    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0446   -1.8307    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7384   -1.7683    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4318   -0.2149    3.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7515    0.5958    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1167    1.2543    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7006    0.4176    3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6547    2.7183    3.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2683    1.8205    4.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0287    3.3478    2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5802    2.4505    4.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6161    3.9947    4.1341 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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 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
 44 45  1  0
 45 46  1  0
 46 47  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 16 79  1  0
 16 80  1  0
 17 81  1  0
 17 82  1  0
 21 83  1  0
 21 84  1  0
 22 85  1  0
 22 86  1  0
 24 87  1  0
 24 88  1  0
 24 89  1  0
 25 90  1  0
 25 91  1  0
 25 92  1  0
 26 93  1  0
 26 94  1  0
 27 95  1  0
 27 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 35105  1  0
 35106  1  0
 36107  1  0
 36108  1  0
 37109  1  0
 37110  1  0
 38111  1  0
 38112  1  0
 39113  1  0
 39114  1  0
 40115  1  0
 40116  1  0
 41117  1  0
 41118  1  0
 42119  1  0
 42120  1  0
 43121  1  0
 43122  1  0
 44123  1  0
 44124  1  0
 45125  1  0
 45126  1  0
 46127  1  0
 46128  1  0
 47129  1  0
 47130  1  0
 47131  1  0
M  CHG  1  23   1
M  END


  Mrv1652304282218332D          

 47 46  0  0  0  0            999 V2000
    7.0421    5.7158    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3276    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1039    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5328    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9618    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296    6.4302    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  2  0  0  0  0
  5  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 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  2  0  0  0  0
 27 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
 44 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
NP0071169

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)CCOC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H84NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(44)46-39-37-43(3,4)38-40-47-42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-40H2,1-4H3/q+1

> <INCHI_KEY>
UUBKGJHHVMRJDS-UHFFFAOYSA-N

> <FORMULA>
C42H84NO4

> <MOLECULAR_WEIGHT>
667.136

> <EXACT_MASS>
666.639486609

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
91.44363877001408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethylbis[2-(octadecanoyloxy)ethyl]azanium

> <ALOGPS_LOGP>
6.56

> <JCHEM_LOGP>
10.26801128986159

> <ALOGPS_LOGS>
-7.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7461447873356

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
214.07309999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.23e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylbis[2-(octadecanoyloxy)ethyl]azanium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0      13.145  10.669   0.000  0.00  0.00           N+1
HETATM    2  C   UNK     0      11.812   9.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.478  10.669   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.144   9.899   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.811  10.669   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.811  12.209   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.477   9.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.143  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.810   9.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.476  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.142   9.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.192  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.525   9.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.859  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.193   9.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.526  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.860   9.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.194  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.527   9.899   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.861  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.195   9.899   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.528  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.862   9.899   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.479  11.439   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.146  11.439   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.480   9.129   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.915   9.336   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.375  12.003   0.000  0.00  0.00           C+0
CONECT    1    2   24   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    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                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    1   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   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                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₈₄NO₄

Average Mass

667.1360 Da

Monoisotopic Mass

666.63949 Da

IUPAC Name

dimethylbis[2-(octadecanoyloxy)ethyl]azanium

Traditional Name

dimethylbis[2-(octadecanoyloxy)ethyl]azanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)CCOC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C42H84NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(44)46-39-37-43(3,4)38-40-47-42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-40H2,1-4H3/q+1

InChI Key

UUBKGJHHVMRJDS-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aspergillus quadrilineatus	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Amine
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic cation
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	6.56	ALOGPS
logP	10.27	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	214.07 m³·mol⁻¹	ChemAxon
Polarizability	91.44 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

C00030197

Chemspider ID

95368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

105819

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for EQ-1 (NP0071169)

MOL for NP0071169 (EQ-1)

3D MOL for NP0071169 (EQ-1)

3D SDF for NP0071169 (EQ-1)

3D-SDF for NP0071169 (EQ-1)

PDB for NP0071169 (EQ-1)

3D PDB for NP0071169 (EQ-1)

SMILES for NP0071169 (EQ-1)

INCHI for NP0071169 (EQ-1)

Structure for NP0071169 (EQ-1)

3D Structure for NP0071169 (EQ-1)