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

2017-03-23 05:27:38 UTC

Update Date

2022-03-07 03:17:58 UTC

HMDB ID

HMDB0062678

Secondary Accession Numbers

HMDB62678

Metabolite Identification

Common Name

N-hexacosanoylglycine

Description

N-hexacosanoylglycine, also known as 2-hexacosanamidoacetate or N-cerotoylglycine, belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-hexacosanoylglycine is a moderately basic compound (based on its pKa). An N-acylglycine in which the acyl group is specified as hexacosanoyl.

Structure

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


  Mrv1652303231706272D          

 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
   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
   30.0453    8.2717    0.0000 C   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
   30.7598    7.8592    0.0000 N   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
   32.9032    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END

HMDB0062678
     RDKit          3D
N-hexacosanoylglycine
 87 86  0  0  0  0  0  0  0  0999 V2000
   -7.7818    0.0836   -3.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7939    0.0081   -1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9985    0.3216   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8809    0.2790    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2162    0.5147    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5632    1.7863    2.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188    2.2900    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    1.2892    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    1.8498    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    1.1485    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -0.1284   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050   -1.2650    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -2.5802   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -3.3696   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -2.8652   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -2.0232    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -1.6212    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -0.7747    1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -0.4056    1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -1.6043    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834   -1.2069    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231   -0.4280   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328   -0.0305   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5305    0.8110    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571    1.2390   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    2.0261   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    3.2343   -1.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6459    1.6336   -2.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4135    0.4342   -2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7441    0.5441   -1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5299   -0.4333   -1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1784    1.6896   -1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5992    1.1269   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1143   -0.4750   -3.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034   -0.3266   -2.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5365    0.8178   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2649   -0.9852   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2416   -0.4617   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5844    1.3064   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7177    1.0566    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4303   -0.7052    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0403    0.3871    2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5511   -0.3776    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2140    1.7280    3.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3679    2.5928    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603    3.1442    1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5727    2.7426    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    0.3554    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    1.1434    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    2.1701   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    2.8719    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    1.8545   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    1.0088    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    0.0464   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -0.2989   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -1.3061    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934   -1.0564   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501   -3.2757   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -2.4070   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -4.2692   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -3.9519    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225   -2.2861   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -3.7737   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -1.1604    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -2.6849    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -2.5890    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -1.1081   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -1.2608    2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.1860    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    0.3621    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    0.0730    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -2.2726    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886   -2.2811    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259   -2.1025    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9005   -0.6553    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -1.0120   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033    0.5065   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5407   -0.9093   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8328    0.5811   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9526    1.7476    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6513    0.2370    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3188    1.8151    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5401    0.3056   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1987    3.7317   -2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8567   -0.4696   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5782    0.2291   -3.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738    1.6714   -0.2686 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  1  0
 26 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  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
 27 84  1  0
 29 85  1  0
 29 86  1  0
 32 87  1  0
M  END


  Mrv1652303231706272D          

 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
   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
   30.0453    8.2717    0.0000 C   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
   30.7598    7.8592    0.0000 N   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
   32.9032    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062678

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H55NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)29-26-28(31)32/h2-26H2,1H3,(H,29,30)(H,31,32)

> <INCHI_KEY>
YIUHXZHKDQGNOC-UHFFFAOYSA-N

> <FORMULA>
C28H55NO3

> <MOLECULAR_WEIGHT>
453.752

> <EXACT_MASS>
453.418194635

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.26761521891687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-hydroxyhexacosylidene)amino]acetic acid

> <ALOGPS_LOGP>
9.48

> <JCHEM_LOGP>
10.416590315

> <ALOGPS_LOGS>
-7.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.145801437927173

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.093697632050025

> <JCHEM_PKA_STRONGEST_BASIC>
2.0800101522764765

> <JCHEM_POLAR_SURFACE_AREA>
69.89000000000001

> <JCHEM_REFRACTIVITY>
136.41880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1-hydroxyhexacosylidene)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062678
     RDKit          3D
N-hexacosanoylglycine
 87 86  0  0  0  0  0  0  0  0999 V2000
   -7.7818    0.0836   -3.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7939    0.0081   -1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9985    0.3216   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8809    0.2790    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2162    0.5147    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5632    1.7863    2.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188    2.2900    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    1.2892    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    1.8498    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    1.1485    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -0.1284   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050   -1.2650    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -2.5802   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -3.3696   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -2.8652   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -2.0232    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -1.6212    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -0.7747    1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -0.4056    1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -1.6043    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834   -1.2069    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231   -0.4280   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328   -0.0305   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5305    0.8110    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571    1.2390   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    2.0261   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    3.2343   -1.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6459    1.6336   -2.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4135    0.4342   -2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7441    0.5441   -1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5299   -0.4333   -1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1784    1.6896   -1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5992    1.1269   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1143   -0.4750   -3.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034   -0.3266   -2.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5365    0.8178   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2649   -0.9852   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2416   -0.4617   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5844    1.3064   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7177    1.0566    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4303   -0.7052    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0403    0.3871    2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5511   -0.3776    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2140    1.7280    3.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3679    2.5928    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603    3.1442    1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5727    2.7426    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    0.3554    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    1.1434    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    2.1701   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    2.8719    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    1.8545   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    1.0088    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    0.0464   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -0.2989   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -1.3061    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934   -1.0564   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501   -3.2757   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -2.4070   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -4.2692   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -3.9519    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225   -2.2861   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -3.7737   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -1.1604    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -2.6849    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -2.5890    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -1.1081   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -1.2608    2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.1860    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    0.3621    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    0.0730    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -2.2726    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886   -2.2811    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259   -2.1025    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9005   -0.6553    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -1.0120   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033    0.5065   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5407   -0.9093   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8328    0.5811   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9526    1.7476    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6513    0.2370    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3188    1.8151    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5401    0.3056   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1987    3.7317   -2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8567   -0.4696   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5782    0.2291   -3.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738    1.6714   -0.2686 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  1  0
 26 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  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
 27 84  1  0
 29 85  1  0
 29 86  1  0
 32 87  1  0
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  C   UNK     0      22.743  14.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.744  15.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.412  14.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.413  15.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.080  15.440   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.082  14.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      45.415  15.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      48.083  15.440   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      49.416  14.670   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      52.084  14.670   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      53.417  15.440   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      56.085  15.440   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      56.085  16.980   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      57.418  14.670   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      58.752  15.440   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      60.086  14.670   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      61.419  15.440   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      60.086  13.130   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
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   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

COMPND    HMDB0062678
HETATM    1  C1  UNL     1      -7.782   0.084  -3.100  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.794   0.008  -1.976  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.999   0.322  -0.685  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.881   0.279   0.499  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.216   0.515   1.798  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.563   1.786   2.115  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.419   2.290   1.342  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.230   1.289   1.332  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.121   1.850   0.545  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.854   1.149   0.385  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.726  -0.128  -0.331  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.505  -1.265   0.198  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.234  -2.580  -0.423  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.069  -3.370  -0.131  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.706  -2.865  -0.126  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.252  -2.023   1.031  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.186  -1.621   0.715  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.780  -0.775   1.785  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.195  -0.406   1.398  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.073  -1.604   1.218  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.483  -1.207   0.870  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.523  -0.428  -0.396  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.933  -0.030  -0.792  1.00  0.00           C  
HETATM   24  C24 UNL     1       7.531   0.811   0.286  1.00  0.00           C  
HETATM   25  C25 UNL     1       8.957   1.239  -0.075  1.00  0.00           C  
HETATM   26  C26 UNL     1       8.989   2.026  -1.316  1.00  0.00           C  
HETATM   27  O1  UNL     1       8.298   3.234  -1.409  1.00  0.00           O  
HETATM   28  N1  UNL     1       9.646   1.634  -2.345  1.00  0.00           N  
HETATM   29  C27 UNL     1      10.414   0.434  -2.454  1.00  0.00           C  
HETATM   30  C28 UNL     1      11.744   0.544  -1.796  1.00  0.00           C  
HETATM   31  O2  UNL     1      12.530  -0.433  -1.811  1.00  0.00           O  
HETATM   32  O3  UNL     1      12.178   1.690  -1.151  1.00  0.00           O  
HETATM   33  H1  UNL     1      -7.599   1.127  -3.392  1.00  0.00           H  
HETATM   34  H2  UNL     1      -8.114  -0.475  -3.996  1.00  0.00           H  
HETATM   35  H3  UNL     1      -6.803  -0.327  -2.714  1.00  0.00           H  
HETATM   36  H4  UNL     1      -9.536   0.818  -2.127  1.00  0.00           H  
HETATM   37  H5  UNL     1      -9.265  -0.985  -1.909  1.00  0.00           H  
HETATM   38  H6  UNL     1      -7.242  -0.462  -0.612  1.00  0.00           H  
HETATM   39  H7  UNL     1      -7.584   1.306  -0.876  1.00  0.00           H  
HETATM   40  H8  UNL     1      -9.718   1.057   0.425  1.00  0.00           H  
HETATM   41  H9  UNL     1      -9.430  -0.705   0.492  1.00  0.00           H  
HETATM   42  H10 UNL     1      -9.040   0.387   2.596  1.00  0.00           H  
HETATM   43  H11 UNL     1      -7.551  -0.378   2.080  1.00  0.00           H  
HETATM   44  H12 UNL     1      -7.214   1.728   3.208  1.00  0.00           H  
HETATM   45  H13 UNL     1      -8.368   2.593   2.107  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.960   3.144   1.976  1.00  0.00           H  
HETATM   47  H15 UNL     1      -6.573   2.743   0.380  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.674   0.355   1.016  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.884   1.143   2.383  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.473   2.170  -0.492  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.883   2.872   1.018  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.080   1.854  -0.119  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.350   1.009   1.411  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.201   0.046  -1.399  1.00  0.00           H  
HETATM   55  H23 UNL     1      -1.662  -0.299  -0.577  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.555  -1.306   1.311  1.00  0.00           H  
HETATM   57  H25 UNL     1      -4.593  -1.056  -0.096  1.00  0.00           H  
HETATM   58  H26 UNL     1      -4.150  -3.276  -0.229  1.00  0.00           H  
HETATM   59  H27 UNL     1      -3.316  -2.407  -1.577  1.00  0.00           H  
HETATM   60  H28 UNL     1      -2.108  -4.269  -0.885  1.00  0.00           H  
HETATM   61  H29 UNL     1      -2.277  -3.952   0.856  1.00  0.00           H  
HETATM   62  H30 UNL     1      -0.423  -2.286  -1.047  1.00  0.00           H  
HETATM   63  H31 UNL     1      -0.009  -3.774  -0.149  1.00  0.00           H  
HETATM   64  H32 UNL     1      -0.818  -1.160   1.306  1.00  0.00           H  
HETATM   65  H33 UNL     1      -0.231  -2.685   1.964  1.00  0.00           H  
HETATM   66  H34 UNL     1       1.736  -2.589   0.665  1.00  0.00           H  
HETATM   67  H35 UNL     1       1.209  -1.108  -0.243  1.00  0.00           H  
HETATM   68  H36 UNL     1       1.799  -1.261   2.781  1.00  0.00           H  
HETATM   69  H37 UNL     1       1.230   0.186   1.930  1.00  0.00           H  
HETATM   70  H38 UNL     1       3.628   0.362   2.049  1.00  0.00           H  
HETATM   71  H39 UNL     1       3.078   0.073   0.377  1.00  0.00           H  
HETATM   72  H40 UNL     1       4.066  -2.273   2.124  1.00  0.00           H  
HETATM   73  H41 UNL     1       3.689  -2.281   0.397  1.00  0.00           H  
HETATM   74  H42 UNL     1       6.126  -2.102   0.744  1.00  0.00           H  
HETATM   75  H43 UNL     1       5.900  -0.655   1.743  1.00  0.00           H  
HETATM   76  H44 UNL     1       5.065  -1.012  -1.203  1.00  0.00           H  
HETATM   77  H45 UNL     1       4.903   0.507  -0.252  1.00  0.00           H  
HETATM   78  H46 UNL     1       7.541  -0.909  -1.016  1.00  0.00           H  
HETATM   79  H47 UNL     1       6.833   0.581  -1.712  1.00  0.00           H  
HETATM   80  H48 UNL     1       6.953   1.748   0.420  1.00  0.00           H  
HETATM   81  H49 UNL     1       7.651   0.237   1.234  1.00  0.00           H  
HETATM   82  H50 UNL     1       9.319   1.815   0.804  1.00  0.00           H  
HETATM   83  H51 UNL     1       9.540   0.306  -0.205  1.00  0.00           H  
HETATM   84  H52 UNL     1       8.199   3.732  -2.282  1.00  0.00           H  
HETATM   85  H53 UNL     1       9.857  -0.470  -2.078  1.00  0.00           H  
HETATM   86  H54 UNL     1      10.578   0.229  -3.537  1.00  0.00           H  
HETATM   87  H55 UNL     1      12.674   1.671  -0.269  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   28   28
CONECT   27   84
CONECT   28   29
CONECT   29   30   85   86
CONECT   30   31   31   32
CONECT   32   87
END

HMDB0062678
     RDKit          3D
N-hexacosanoylglycine
 87 86  0  0  0  0  0  0  0  0999 V2000
   -7.7818    0.0836   -3.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7939    0.0081   -1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9985    0.3216   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8809    0.2790    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2162    0.5147    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5632    1.7863    2.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188    2.2900    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    1.2892    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    1.8498    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    1.1485    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -0.1284   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050   -1.2650    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -2.5802   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -3.3696   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -2.8652   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -2.0232    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -1.6212    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -0.7747    1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -0.4056    1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -1.6043    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834   -1.2069    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231   -0.4280   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328   -0.0305   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5305    0.8110    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571    1.2390   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    2.0261   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    3.2343   -1.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6459    1.6336   -2.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4135    0.4342   -2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7441    0.5441   -1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5299   -0.4333   -1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1784    1.6896   -1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5992    1.1269   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1143   -0.4750   -3.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034   -0.3266   -2.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5365    0.8178   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2649   -0.9852   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2416   -0.4617   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5844    1.3064   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7177    1.0566    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4303   -0.7052    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0403    0.3871    2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5511   -0.3776    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2140    1.7280    3.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3679    2.5928    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603    3.1442    1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5727    2.7426    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    0.3554    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    1.1434    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    2.1701   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    2.8719    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    1.8545   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    1.0088    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    0.0464   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -0.2989   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -1.3061    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934   -1.0564   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501   -3.2757   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -2.4070   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -4.2692   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -3.9519    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225   -2.2861   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -3.7737   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -1.1604    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -2.6849    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -2.5890    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -1.1081   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -1.2608    2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.1860    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    0.3621    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    0.0730    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -2.2726    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886   -2.2811    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259   -2.1025    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9005   -0.6553    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -1.0120   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033    0.5065   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5407   -0.9093   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8328    0.5811   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9526    1.7476    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6513    0.2370    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3188    1.8151    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5401    0.3056   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1987    3.7317   -2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8567   -0.4696   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5782    0.2291   -3.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738    1.6714   -0.2686 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  1  0
 26 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  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
 27 84  1  0
 29 85  1  0
 29 86  1  0
 32 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hexacosanamidoacetic acid	ChEBI
Hexacosanamidoacetic acid	ChEBI
Hexacosanoylglycine	ChEBI
N-Cerotoylglycine	ChEBI
2-Hexacosanamidoacetate	Generator
Hexacosanamidoacetate	Generator

Chemical Formula

C₂₈H₅₅NO₃

Average Molecular Weight

453.752

Monoisotopic Molecular Weight

453.418194635

IUPAC Name

2-[(1-hydroxyhexacosylidene)amino]acetic acid

Traditional Name

[(1-hydroxyhexacosylidene)amino]acetic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=NCC(O)=O

InChI Identifier

InChI=1S/C28H55NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)29-26-28(31)32/h2-26H2,1H3,(H,29,30)(H,31,32)

InChI Key

YIUHXZHKDQGNOC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.8e-05 g/l	ALOGPS
LogP	9.43	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.48	ALOGPS
logP	10.42	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	2.08	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.89 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	136.42 m³·mol⁻¹	ChemAxon
Polarizability	61.27 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]+	220.576	31661259
DarkChem	[M-H]-	220.433	31661259
DeepCCS	[M+H]+	217.135	30932474
DeepCCS	[M-H]-	214.585	30932474
DeepCCS	[M-2H]-	247.788	30932474
DeepCCS	[M+Na]+	223.478	30932474
AllCCS	[M+H]+	232.7	32859911
AllCCS	[M+H-H2O]+	231.0	32859911
AllCCS	[M+NH4]+	234.3	32859911
AllCCS	[M+Na]+	234.7	32859911
AllCCS	[M-H]-	216.5	32859911
AllCCS	[M+Na-2H]-	219.5	32859911
AllCCS	[M+HCOO]-	223.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-hexacosanoylglycine	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=NCC(O)=O	3262.9	Standard polar	33892256
N-hexacosanoylglycine	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=NCC(O)=O	3251.7	Standard non polar	33892256
N-hexacosanoylglycine	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=NCC(O)=O	3434.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-hexacosanoylglycine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=NCC(=O)O)O[Si](C)(C)C	3562.2	Semi standard non polar	33892256
N-hexacosanoylglycine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=NCC(=O)O[Si](C)(C)C	3617.7	Semi standard non polar	33892256
N-hexacosanoylglycine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3552.8	Semi standard non polar	33892256
N-hexacosanoylglycine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3834.7	Semi standard non polar	33892256
N-hexacosanoylglycine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3833.9	Semi standard non polar	33892256
N-hexacosanoylglycine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4103.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-hexacosanoylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bf-8971100000-214084d96575bd2cfd80	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-hexacosanoylglycine GC-MS (2 TMS) - 70eV, Positive	splash10-001i-9540250000-31c6d3291c39a5a6bfb4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-hexacosanoylglycine 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 - N-hexacosanoylglycine 10V, Positive-QTOF	splash10-0fk9-9001600000-cf5f0a4c8341c2337c5e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-hexacosanoylglycine 20V, Positive-QTOF	splash10-00fr-9001100000-b2ac003d100f0f922b08	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-hexacosanoylglycine 40V, Positive-QTOF	splash10-05fr-9001000000-6358df0cc09dd2444549	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-hexacosanoylglycine 10V, Negative-QTOF	splash10-0udi-0000900000-03eb1e12645aae35899d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-hexacosanoylglycine 20V, Negative-QTOF	splash10-0uk9-4104900000-74fe3341d016b9a48aa8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-hexacosanoylglycine 40V, Negative-QTOF	splash10-00dl-9002000000-19362a67b1799cf32c64	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-hexacosanoylglycine 10V, Positive-QTOF	splash10-0udi-2002900000-5ca58c5572245568edfc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-hexacosanoylglycine 20V, Positive-QTOF	splash10-0pei-8009300000-32abc00fe2c42af54ef4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-hexacosanoylglycine 40V, Positive-QTOF	splash10-0a4l-9000000000-bb019c1089d0988db4b6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-hexacosanoylglycine 10V, Negative-QTOF	splash10-0uk9-3000900000-172f300d4343af3927b4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-hexacosanoylglycine 20V, Negative-QTOF	splash10-00di-9003500000-c8732a3904ae56ff3baa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-hexacosanoylglycine 40V, Negative-QTOF	splash10-05fr-9001000000-2bed58c4cb492727d006	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

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

91828268

PDB ID

Not Available

ChEBI ID

87768

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

O'Byrne J, Hunt MC, Rai DK, Saeki M, Alexson SE: The human bile acid-CoA:amino acid N-acyltransferase functions in the conjugation of fatty acids to glycine. J Biol Chem. 2003 Sep 5;278(36):34237-44. Epub 2003 Jun 16. [PubMed:12810727 ]

Showing metabocard for N-hexacosanoylglycine (HMDB0062678)

MOL for HMDB0062678 (N-hexacosanoylglycine)

3D MOL for HMDB0062678 (N-hexacosanoylglycine)

3D SDF for HMDB0062678 (N-hexacosanoylglycine)

3D-SDF for HMDB0062678 (N-hexacosanoylglycine)

PDB for HMDB0062678 (N-hexacosanoylglycine)

3D PDB for HMDB0062678 (N-hexacosanoylglycine)

SMILES for HMDB0062678 (N-hexacosanoylglycine)

INCHI for HMDB0062678 (N-hexacosanoylglycine)

Structure for HMDB0062678 (N-hexacosanoylglycine)

3D Structure for HMDB0062678 (N-hexacosanoylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra