Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:11:23 UTC

Update Date

2022-03-07 02:55:57 UTC

HMDB ID

HMDB0038842

Secondary Accession Numbers

HMDB38842

Metabolite Identification

Common Name

Longamide

Description

Longamide belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). Longamide has been detected, but not quantified in, herbs and spices. This could make longamide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Longamide.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 08271307242D          

 32 31  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 28  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  2  0  0  0  0
M  END

HMDB0038842
     RDKit          3D
Longamide
 93 92  0  0  0  0  0  0  0  0999 V2000
   12.4867    0.6430   -3.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6690    0.1581   -1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1723   -1.1851   -2.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4572   -2.0018   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2121   -1.5458   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4256   -0.4516    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753    0.1110    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1610    0.7658    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2771    0.1245   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527   -1.0911   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557   -0.9164    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.1061    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    0.2577    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    1.2689    1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    0.9616    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   -0.3305    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -0.3104    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    0.7823    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802    0.6488    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712    1.7853    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572    1.7517   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728    0.4811   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6475    0.5173   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5861    1.6673   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4074    1.6746   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2841    0.4958   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3673   -0.3370   -1.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0726    0.2629    1.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9300   -0.8889    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0041   -0.9620    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8475   -2.2148    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9040    0.2412    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9503    1.6056   -2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2532   -0.1278   -3.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7679    0.7283   -4.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124    0.2850   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    0.9328   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1016   -1.7828   -2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6102   -1.1417   -3.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1915   -2.3225   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2795   -3.0468   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5135   -1.2824   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8027   -2.4895   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1140    0.3093   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0964   -0.9292    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9344   -0.6306    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7490    0.9033    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5716    1.7071   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5277    1.2491    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    0.8948   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7211    0.0308   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   -2.0020   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   -1.3525   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -1.8939    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -0.5590    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    1.0908    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -0.2246   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -0.7308    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    0.6185    2.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    1.5063    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    2.2264    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024    0.9061   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    1.8037    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.1769    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -0.4812   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -0.3221    2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -1.2814    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510    0.6958    2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    1.7966    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -0.2980    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631    0.6172   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425    1.6762    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750    2.7602    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942    1.8456   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316    2.6236   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -0.3757   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1632    0.3471    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261    0.6250   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999   -0.4312   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2977    1.5414   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0988    2.6480   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7732    1.6759    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0379    2.5965   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9853    0.9897    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4373   -0.8341    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3569   -1.8388    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5735   -1.0478   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3153   -2.9580    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1495   -2.6368   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7652   -1.8887    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3554    0.3361   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6852    0.1393    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2782    1.1401    0.2707 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 32 93  1  0
M  END


  Mrv0541 08271307242D          

 32 31  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 28  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038842

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H61NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30(32)31-28-29(2)3/h29H,4-28H2,1-3H3,(H,31,32)

> <INCHI_KEY>
YFTBALWTXJWGFU-UHFFFAOYSA-N

> <FORMULA>
C30H61NO

> <MOLECULAR_WEIGHT>
451.8114

> <EXACT_MASS>
451.475315579

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
63.94547986689703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-methylpropyl)hexacosanamide

> <ALOGPS_LOGP>
10.06

> <JCHEM_LOGP>
11.363306055666666

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.439272611929134

> <JCHEM_PKA_STRONGEST_BASIC>
0.35799764306258874

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
143.55670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-methylpropyl)hexacosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038842
     RDKit          3D
Longamide
 93 92  0  0  0  0  0  0  0  0999 V2000
   12.4867    0.6430   -3.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6690    0.1581   -1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1723   -1.1851   -2.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4572   -2.0018   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2121   -1.5458   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4256   -0.4516    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753    0.1110    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1610    0.7658    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2771    0.1245   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527   -1.0911   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557   -0.9164    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.1061    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    0.2577    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    1.2689    1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    0.9616    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   -0.3305    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -0.3104    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    0.7823    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802    0.6488    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712    1.7853    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572    1.7517   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728    0.4811   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6475    0.5173   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5861    1.6673   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4074    1.6746   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2841    0.4958   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3673   -0.3370   -1.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0726    0.2629    1.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9300   -0.8889    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0041   -0.9620    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8475   -2.2148    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9040    0.2412    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9503    1.6056   -2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2532   -0.1278   -3.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7679    0.7283   -4.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124    0.2850   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    0.9328   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1016   -1.7828   -2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6102   -1.1417   -3.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1915   -2.3225   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2795   -3.0468   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5135   -1.2824   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8027   -2.4895   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1140    0.3093   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0964   -0.9292    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9344   -0.6306    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7490    0.9033    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5716    1.7071   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5277    1.2491    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    0.8948   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7211    0.0308   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   -2.0020   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   -1.3525   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -1.8939    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -0.5590    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    1.0908    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -0.2246   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -0.7308    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    0.6185    2.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    1.5063    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    2.2264    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024    0.9061   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    1.8037    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.1769    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -0.4812   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -0.3221    2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -1.2814    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510    0.6958    2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    1.7966    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -0.2980    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631    0.6172   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425    1.6762    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750    2.7602    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942    1.8456   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316    2.6236   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -0.3757   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1632    0.3471    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261    0.6250   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999   -0.4312   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2977    1.5414   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0988    2.6480   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7732    1.6759    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0379    2.5965   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9853    0.9897    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4373   -0.8341    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3569   -1.8388    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5735   -1.0478   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3153   -2.9580    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1495   -2.6368   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7652   -1.8887    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3554    0.3361   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6852    0.1393    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2782    1.1401    0.2707 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 32 93  1  0
M  END

HEADER    PROTEIN                                 27-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-13         0                                  
HETATM    1  C   UNK     0      22.743  14.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      61.419  15.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      60.086  13.131   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.076  15.441   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.410  14.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.744  15.441   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.077  14.671   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.411  15.441   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.745  14.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.078  15.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.412  14.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.746  15.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.079  14.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.413  15.441   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.747  14.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.081  15.441   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.414  14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.748  15.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.082  14.671   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.415  15.441   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.749  14.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      48.083  15.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      49.416  14.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      50.750  15.441   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      52.084  14.671   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      53.417  15.441   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      54.751  14.671   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      58.752  15.441   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      60.086  14.671   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      56.085  15.441   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      57.418  14.671   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      56.085  16.981   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   29                                                            
CONECT    3   29                                                            
CONECT    4    1    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                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   30                                                       
CONECT   28   29   31                                                       
CONECT   29    2    3   28                                                  
CONECT   30   27   31   32                                                  
CONECT   31   28   30                                                       
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

COMPND    HMDB0038842
HETATM    1  C1  UNL     1      12.487   0.643  -3.231  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.669   0.158  -1.991  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.172  -1.185  -2.317  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.457  -2.002  -1.344  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.212  -1.546  -0.672  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.426  -0.452   0.279  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.275   0.111   1.024  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.161   0.766   0.373  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.277   0.125  -0.594  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.553  -1.091  -0.167  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.656  -0.916   1.019  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.588   0.106   0.711  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.657   0.258   1.932  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.609   1.269   1.640  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.720   0.962   0.490  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.044  -0.331   0.654  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.928  -0.310   1.880  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.950   0.782   1.849  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.880   0.649   0.666  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.871   1.785   0.709  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.857   1.752  -0.422  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.673   0.481  -0.419  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.648   0.517  -1.578  1.00  0.00           C  
HETATM   24  C24 UNL     1      -7.586   1.667  -1.509  1.00  0.00           C  
HETATM   25  C25 UNL     1      -8.407   1.675  -0.273  1.00  0.00           C  
HETATM   26  C26 UNL     1      -9.284   0.496  -0.144  1.00  0.00           C  
HETATM   27  O1  UNL     1      -9.367  -0.337  -1.049  1.00  0.00           O  
HETATM   28  N1  UNL     1     -10.073   0.263   1.027  1.00  0.00           N  
HETATM   29  C27 UNL     1     -10.930  -0.889   1.156  1.00  0.00           C  
HETATM   30  C28 UNL     1     -12.004  -0.962   0.100  1.00  0.00           C  
HETATM   31  C29 UNL     1     -12.847  -2.215   0.338  1.00  0.00           C  
HETATM   32  C30 UNL     1     -12.904   0.241   0.115  1.00  0.00           C  
HETATM   33  H1  UNL     1      12.950   1.606  -2.956  1.00  0.00           H  
HETATM   34  H2  UNL     1      13.253  -0.128  -3.424  1.00  0.00           H  
HETATM   35  H3  UNL     1      11.768   0.728  -4.067  1.00  0.00           H  
HETATM   36  H4  UNL     1      12.312   0.285  -1.130  1.00  0.00           H  
HETATM   37  H5  UNL     1      10.830   0.933  -1.962  1.00  0.00           H  
HETATM   38  H6  UNL     1      12.102  -1.783  -2.663  1.00  0.00           H  
HETATM   39  H7  UNL     1      10.610  -1.142  -3.322  1.00  0.00           H  
HETATM   40  H8  UNL     1      11.192  -2.323  -0.506  1.00  0.00           H  
HETATM   41  H9  UNL     1      10.280  -3.047  -1.817  1.00  0.00           H  
HETATM   42  H10 UNL     1       8.513  -1.282  -1.514  1.00  0.00           H  
HETATM   43  H11 UNL     1       8.803  -2.489  -0.164  1.00  0.00           H  
HETATM   44  H12 UNL     1      10.114   0.309  -0.113  1.00  0.00           H  
HETATM   45  H13 UNL     1      10.096  -0.929   1.112  1.00  0.00           H  
HETATM   46  H14 UNL     1       7.934  -0.631   1.835  1.00  0.00           H  
HETATM   47  H15 UNL     1       8.749   0.903   1.707  1.00  0.00           H  
HETATM   48  H16 UNL     1       7.572   1.707  -0.132  1.00  0.00           H  
HETATM   49  H17 UNL     1       6.528   1.249   1.198  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.447   0.895  -0.812  1.00  0.00           H  
HETATM   51  H19 UNL     1       6.721   0.031  -1.613  1.00  0.00           H  
HETATM   52  H20 UNL     1       6.188  -2.002  -0.094  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.850  -1.353  -1.020  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.197  -1.894   1.299  1.00  0.00           H  
HETATM   55  H23 UNL     1       5.199  -0.559   1.921  1.00  0.00           H  
HETATM   56  H24 UNL     1       3.991   1.091   0.442  1.00  0.00           H  
HETATM   57  H25 UNL     1       2.929  -0.225  -0.121  1.00  0.00           H  
HETATM   58  H26 UNL     1       2.265  -0.731   2.226  1.00  0.00           H  
HETATM   59  H27 UNL     1       3.268   0.619   2.782  1.00  0.00           H  
HETATM   60  H28 UNL     1       1.061   1.506   2.578  1.00  0.00           H  
HETATM   61  H29 UNL     1       2.144   2.226   1.384  1.00  0.00           H  
HETATM   62  H30 UNL     1       1.302   0.906  -0.436  1.00  0.00           H  
HETATM   63  H31 UNL     1       0.008   1.804   0.350  1.00  0.00           H  
HETATM   64  H32 UNL     1       0.635  -1.177   0.750  1.00  0.00           H  
HETATM   65  H33 UNL     1      -0.647  -0.481  -0.256  1.00  0.00           H  
HETATM   66  H34 UNL     1      -0.323  -0.322   2.786  1.00  0.00           H  
HETATM   67  H35 UNL     1      -1.494  -1.281   1.867  1.00  0.00           H  
HETATM   68  H36 UNL     1      -2.551   0.696   2.777  1.00  0.00           H  
HETATM   69  H37 UNL     1      -1.504   1.797   1.866  1.00  0.00           H  
HETATM   70  H38 UNL     1      -3.476  -0.298   0.760  1.00  0.00           H  
HETATM   71  H39 UNL     1      -2.363   0.617  -0.296  1.00  0.00           H  
HETATM   72  H40 UNL     1      -4.442   1.676   1.669  1.00  0.00           H  
HETATM   73  H41 UNL     1      -3.375   2.760   0.757  1.00  0.00           H  
HETATM   74  H42 UNL     1      -4.294   1.846  -1.378  1.00  0.00           H  
HETATM   75  H43 UNL     1      -5.532   2.624  -0.296  1.00  0.00           H  
HETATM   76  H44 UNL     1      -4.976  -0.376  -0.616  1.00  0.00           H  
HETATM   77  H45 UNL     1      -6.163   0.347   0.549  1.00  0.00           H  
HETATM   78  H46 UNL     1      -6.026   0.625  -2.511  1.00  0.00           H  
HETATM   79  H47 UNL     1      -7.200  -0.431  -1.599  1.00  0.00           H  
HETATM   80  H48 UNL     1      -8.298   1.541  -2.382  1.00  0.00           H  
HETATM   81  H49 UNL     1      -7.099   2.648  -1.719  1.00  0.00           H  
HETATM   82  H50 UNL     1      -7.773   1.676   0.665  1.00  0.00           H  
HETATM   83  H51 UNL     1      -9.038   2.596  -0.205  1.00  0.00           H  
HETATM   84  H52 UNL     1      -9.985   0.990   1.793  1.00  0.00           H  
HETATM   85  H53 UNL     1     -11.437  -0.834   2.145  1.00  0.00           H  
HETATM   86  H54 UNL     1     -10.357  -1.839   1.138  1.00  0.00           H  
HETATM   87  H55 UNL     1     -11.573  -1.048  -0.904  1.00  0.00           H  
HETATM   88  H56 UNL     1     -12.315  -2.958   0.942  1.00  0.00           H  
HETATM   89  H57 UNL     1     -13.149  -2.637  -0.642  1.00  0.00           H  
HETATM   90  H58 UNL     1     -13.765  -1.889   0.882  1.00  0.00           H  
HETATM   91  H59 UNL     1     -13.355   0.336  -0.904  1.00  0.00           H  
HETATM   92  H60 UNL     1     -13.685   0.139   0.870  1.00  0.00           H  
HETATM   93  H61 UNL     1     -12.278   1.140   0.271  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   54   55
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   62   63
CONECT   16   17   64   65
CONECT   17   18   66   67
CONECT   18   19   68   69
CONECT   19   20   70   71
CONECT   20   21   72   73
CONECT   21   22   74   75
CONECT   22   23   76   77
CONECT   23   24   78   79
CONECT   24   25   80   81
CONECT   25   26   82   83
CONECT   26   27   27   28
CONECT   28   29   84
CONECT   29   30   85   86
CONECT   30   31   32   87
CONECT   31   88   89   90
CONECT   32   91   92   93
END

HMDB0038842
     RDKit          3D
Longamide
 93 92  0  0  0  0  0  0  0  0999 V2000
   12.4867    0.6430   -3.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6690    0.1581   -1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1723   -1.1851   -2.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4572   -2.0018   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2121   -1.5458   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4256   -0.4516    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753    0.1110    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1610    0.7658    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2771    0.1245   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527   -1.0911   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557   -0.9164    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.1061    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    0.2577    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    1.2689    1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    0.9616    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   -0.3305    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -0.3104    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    0.7823    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802    0.6488    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712    1.7853    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572    1.7517   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728    0.4811   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6475    0.5173   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5861    1.6673   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4074    1.6746   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2841    0.4958   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3673   -0.3370   -1.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0726    0.2629    1.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9300   -0.8889    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0041   -0.9620    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8475   -2.2148    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9040    0.2412    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9503    1.6056   -2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2532   -0.1278   -3.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7679    0.7283   -4.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124    0.2850   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    0.9328   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1016   -1.7828   -2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6102   -1.1417   -3.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1915   -2.3225   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2795   -3.0468   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5135   -1.2824   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8027   -2.4895   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1140    0.3093   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0964   -0.9292    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9344   -0.6306    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7490    0.9033    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5716    1.7071   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5277    1.2491    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    0.8948   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7211    0.0308   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   -2.0020   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   -1.3525   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -1.8939    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -0.5590    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    1.0908    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -0.2246   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -0.7308    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    0.6185    2.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    1.5063    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    2.2264    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024    0.9061   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    1.8037    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.1769    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -0.4812   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -0.3221    2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -1.2814    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510    0.6958    2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    1.7966    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -0.2980    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631    0.6172   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425    1.6762    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750    2.7602    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942    1.8456   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316    2.6236   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -0.3757   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1632    0.3471    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261    0.6250   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999   -0.4312   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2977    1.5414   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0988    2.6480   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7732    1.6759    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0379    2.5965   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9853    0.9897    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4373   -0.8341    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3569   -1.8388    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5735   -1.0478   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3153   -2.9580    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1495   -2.6368   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7652   -1.8887    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3554    0.3361   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6852    0.1393    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2782    1.1401    0.2707 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 32 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexacosanoic acid isobutylamide	HMDB
N-(2-Methylpropyl)hexacosanamide, 9ci	HMDB
N-(2-Methylpropyl)hexacosanimidate	Generator

Chemical Formula

C₃₀H₆₁NO

Average Molecular Weight

451.8114

Monoisotopic Molecular Weight

451.475315579

IUPAC Name

N-(2-methylpropyl)hexacosanamide

Traditional Name

N-(2-methylpropyl)hexacosanamide

CAS Registry Number

119736-87-7

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(C)C

InChI Identifier

InChI=1S/C30H61NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30(32)31-28-29(2)3/h29H,4-28H2,1-3H3,(H,31,32)

InChI Key

YFTBALWTXJWGFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Carboximidic acids

Alternative Parents

Substituents

Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	72 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.7e-05 g/L	ALOGPS
logP	10.06	ALOGPS
logP	11.36	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	16.44	ChemAxon
pKa (Strongest Basic)	0.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	143.56 m³·mol⁻¹	ChemAxon
Polarizability	63.95 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	221.826	31661259
DarkChem	[M-H]-	223.237	31661259
DeepCCS	[M+H]+	220.095	30932474
DeepCCS	[M-H]-	217.545	30932474
DeepCCS	[M-2H]-	250.748	30932474
DeepCCS	[M+Na]+	226.438	30932474
AllCCS	[M+H]+	236.1	32859911
AllCCS	[M+H-H2O]+	234.4	32859911
AllCCS	[M+NH4]+	237.6	32859911
AllCCS	[M+Na]+	238.0	32859911
AllCCS	[M-H]-	219.2	32859911
AllCCS	[M+Na-2H]-	222.9	32859911
AllCCS	[M+HCOO]-	227.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Longamide	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(C)C	3542.1	Standard polar	33892256
Longamide	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(C)C	3331.1	Standard non polar	33892256
Longamide	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(C)C	3417.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Longamide,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(C)C)[Si](C)(C)C	3500.8	Semi standard non polar	33892256
Longamide,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(C)C)[Si](C)(C)C	3379.7	Standard non polar	33892256
Longamide,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(C)C)[Si](C)(C)C(C)(C)C	3704.2	Semi standard non polar	33892256
Longamide,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(C)C)[Si](C)(C)C(C)(C)C	3522.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Longamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-8933300000-23a6ced2482ee45e55ca	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Longamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Longamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Longamide 10V, Positive-QTOF	splash10-00di-9000300000-538dc2716dc4020e507b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Longamide 20V, Positive-QTOF	splash10-00di-9001000000-f7c4d7d3d80c75104081	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Longamide 40V, Positive-QTOF	splash10-0ab9-9001000000-8965a08bfd92eb566713	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Longamide 10V, Negative-QTOF	splash10-0udi-0002900000-59e46b66f024fcc0af8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Longamide 20V, Negative-QTOF	splash10-0ukc-7108900000-c3fb3c5e382ae8528b22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Longamide 40V, Negative-QTOF	splash10-0006-9003000000-9454040402775691eacf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Longamide 10V, Positive-QTOF	splash10-0udi-5001900000-6c494688caf991e944e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Longamide 20V, Positive-QTOF	splash10-0ab9-9001100000-9394718d56a4bf694a87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Longamide 40V, Positive-QTOF	splash10-0a4i-9000000000-fa8ecaa763d8a48b77a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Longamide 10V, Negative-QTOF	splash10-0udi-0001900000-7ed8d331346e17e90643	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Longamide 20V, Negative-QTOF	splash10-0udi-1001900000-4a2cc5e2da4d5730741c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Longamide 40V, Negative-QTOF	splash10-054o-9103100000-22f8c3e19283dc81a0eb	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018277

KNApSAcK ID

C00056604

Chemspider ID

30777296

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14162529

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Longamide (HMDB0038842)

MOL for HMDB0038842 (Longamide)

3D MOL for HMDB0038842 (Longamide)

3D SDF for HMDB0038842 (Longamide)

3D-SDF for HMDB0038842 (Longamide)

PDB for HMDB0038842 (Longamide)

3D PDB for HMDB0038842 (Longamide)

SMILES for HMDB0038842 (Longamide)

INCHI for HMDB0038842 (Longamide)

Structure for HMDB0038842 (Longamide)

3D Structure for HMDB0038842 (Longamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra