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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-03-31 17:19:18 UTC

Update Date

2022-10-24 19:44:33 UTC

HMDB ID

HMDB0241019

Secondary Accession Numbers

None

Metabolite Identification

Common Name

16-Methylpentacosanoylcarnitine

Description

16-Methylpentacosanoylcarnitine is an acylcarnitine. More specifically, it is an 16-methylpentacosanoic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279 ). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review (PMID: 35710135 ), acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. 16-Methylpentacosanoylcarnitine is therefore classified as a very-long chain AC. As a very long-chain acylcarnitine 16-Methylpentacosanoylcarnitine is generally formed in the cytoplasm from very long acyl groups synthesized by fatty acid synthases or obtained from the diet. Very-long-chain fatty acids are generally too long to be involved in mitochondrial beta-oxidation. As a result peroxisomes are the main organelle where very-long-chain fatty acids are metabolized and their acylcarnitines synthesized (PMID: 18793625 ). Altered levels of very long-chain acylcarnitines can serve as useful markers for inherited disorders of peroxisomal metabolism. The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available (PMID: 35710135 ).

Structure

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


  Mrv1652303312119192D          

 38 37  0  0  0  0            999 V2000
   12.7066    7.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    7.3362    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   10.2237    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.8336   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0086    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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  2  0  0  0  0
  7  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  CHG  2   3  -1  35   1
M  END

HMDB0241019
     RDKit          3D
16-Methylpentacosanoylcarnitine
103102  0  0  0  0  0  0  0  0999 V2000
   13.2733    0.5166   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0239   -0.8732   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6016   -1.2462   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   -1.2537   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4646    0.0454    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4639    0.0768    1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272    0.0165    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227   -0.9425    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140   -0.9278   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4728    0.2466   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146    1.5737   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    0.3656   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.8151   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -0.8193   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -0.7515    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    0.4148    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    1.7234    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    1.8168    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    1.6668    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    1.7760    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    0.7064   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890    0.8109   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    0.7058    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0605    0.7441    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4779   -0.4024   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9531   -0.2376   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3990   -0.0745   -2.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8670   -0.2624    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2728   -0.1085   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8477    1.0393    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2316    2.3399    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3256    2.3920   -0.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6577    3.5029    0.9109 O   0  0  0  0  0  1  0  0  0  0  0  0
  -10.8819   -1.3944    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2780   -1.5645    0.2729 N   0  0  0  0  0  4  0  0  0  0  0  0
  -12.9036   -1.2475    1.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5436   -3.0210    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9518   -0.9117   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1612    0.8977   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6355    0.5898    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4734    1.2183   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4848   -1.5412   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5720   -1.0644   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2074   -0.5711   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5699   -2.2621   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8117   -1.8755   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2445   -1.9080    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4612    0.3588    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2589    0.8321   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7547    0.9794    2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7516   -0.8100    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503    0.0008    2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7003    1.1027    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838   -1.9849    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1942   -1.1008    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769   -1.8287   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747   -1.1651   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482    0.0054   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1901    1.5418   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    2.2650   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9791    2.1224   -2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    1.2189   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751    0.7457    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845   -1.7559   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113   -0.9998   -2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1957   -0.0425   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4455   -1.6653    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    0.4543    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.2698    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514    1.9930   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    2.5079    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3604    2.7846   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 38103  1  0
M  CHG  2  33  -1  35   1
M  END


  Mrv1652303312119192D          

 38 37  0  0  0  0            999 V2000
   12.7066    7.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    7.3362    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   10.2237    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.8336   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0086    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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  2  0  0  0  0
  7  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  CHG  2   3  -1  35   1
M  END
> <DATABASE_ID>
HMDB0241019

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(C)CCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H65NO4/c1-6-7-8-9-16-19-22-25-30(2)26-23-20-17-14-12-10-11-13-15-18-21-24-27-33(37)38-31(28-32(35)36)29-34(3,4)5/h30-31H,6-29H2,1-5H3

> <INCHI_KEY>
PNRHPCDSMUCMEO-UHFFFAOYSA-N

> <FORMULA>
C33H65NO4

> <MOLECULAR_WEIGHT>
539.886

> <EXACT_MASS>
539.491359577

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
70.79524902465889

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(16-methylpentacosanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <JCHEM_LOGP>
6.321684935528257

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022333

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
183.03429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(16-methylpentacosanoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0241019
     RDKit          3D
16-Methylpentacosanoylcarnitine
103102  0  0  0  0  0  0  0  0999 V2000
   13.2733    0.5166   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0239   -0.8732   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6016   -1.2462   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   -1.2537   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4646    0.0454    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4639    0.0768    1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272    0.0165    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227   -0.9425    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140   -0.9278   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4728    0.2466   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146    1.5737   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    0.3656   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.8151   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -0.8193   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -0.7515    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    0.4148    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    1.7234    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    1.8168    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    1.6668    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    1.7760    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    0.7064   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890    0.8109   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    0.7058    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0605    0.7441    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4779   -0.4024   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9531   -0.2376   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3990   -0.0745   -2.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8670   -0.2624    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2728   -0.1085   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8477    1.0393    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2316    2.3399    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3256    2.3920   -0.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6577    3.5029    0.9109 O   0  0  0  0  0  1  0  0  0  0  0  0
  -10.8819   -1.3944    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2780   -1.5645    0.2729 N   0  0  0  0  0  4  0  0  0  0  0  0
  -12.9036   -1.2475    1.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5436   -3.0210    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9518   -0.9117   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1612    0.8977   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6355    0.5898    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4848   -1.5412   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5720   -1.0644   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2074   -0.5711   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5699   -2.2621   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8117   -1.8755   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2445   -1.9080    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4612    0.3588    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2589    0.8321   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7547    0.9794    2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7516   -0.8100    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503    0.0008    2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7003    1.1027    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838   -1.9849    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1942   -1.1008    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769   -1.8287   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747   -1.1651   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482    0.0054   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1901    1.5418   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    2.2650   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6377    1.2189   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751    0.7457    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845   -1.7559   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3625    0.4543    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.2698    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514    1.9930   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    2.5079    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    1.0392   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    2.7846   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 81  1  0
 22 82  1  0
 22 83  1  0
 23 84  1  0
 23 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 34 93  1  0
 34 94  1  0
 36 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 38103  1  0
M  CHG  2  33  -1  35   1
M  END

HEADER    PROTEIN                                 31-MAR-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAR-21         0                                  
HETATM    1  O   UNK     0      23.719  13.694   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      25.053  14.464   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      26.386  13.694   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0      25.053  16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.386  16.774   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      27.720  16.004   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      29.054  16.774   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      29.054  18.314   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      30.387  16.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.721  16.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.055  16.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.388  16.774   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.722  16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.056  16.774   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.389  16.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.723  16.774   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.057  16.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.390  16.774   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.724  16.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.058  16.774   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.392  16.004   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      47.725  16.774   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      49.059  16.004   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      49.059  14.464   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      50.393  16.774   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      51.726  16.004   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      53.060  16.774   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      54.394  16.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      55.727  16.774   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      57.061  16.004   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      58.395  16.774   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      59.728  16.004   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      61.062  16.774   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.386  18.314   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      25.053  19.084   0.000  0.00  0.00           N+1
HETATM   36  C   UNK     0      25.823  20.418   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.283  17.750   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.719  19.854   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   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   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34    5   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

COMPND    HMDB0241019
HETATM    1  C1  UNL     1      13.273   0.517  -0.656  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.024  -0.873  -1.090  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.602  -1.246  -1.275  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.685  -1.254  -0.130  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.465   0.045   0.552  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.464   0.077   1.633  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.027   0.017   1.501  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.223  -0.942   0.771  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.114  -0.928  -0.690  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.473   0.247  -1.348  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.115   1.574  -1.177  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.986   0.366  -0.980  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.184  -0.815  -1.369  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.730  -0.819  -1.133  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.153  -0.751   0.205  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.391   0.415   1.082  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.965   1.723   0.479  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.520   1.817   0.128  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.432   1.667   1.268  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.889   1.776   0.832  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.256   0.706  -0.145  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.689   0.811  -0.583  1.00  0.00           C  
HETATM   23  C23 UNL     1      -4.593   0.706   0.588  1.00  0.00           C  
HETATM   24  C24 UNL     1      -6.061   0.744   0.242  1.00  0.00           C  
HETATM   25  C25 UNL     1      -6.478  -0.402  -0.640  1.00  0.00           C  
HETATM   26  C26 UNL     1      -7.953  -0.238  -0.902  1.00  0.00           C  
HETATM   27  O1  UNL     1      -8.399  -0.074  -2.055  1.00  0.00           O  
HETATM   28  O2  UNL     1      -8.867  -0.262   0.135  1.00  0.00           O  
HETATM   29  C27 UNL     1     -10.273  -0.108  -0.113  1.00  0.00           C  
HETATM   30  C28 UNL     1     -10.848   1.039   0.639  1.00  0.00           C  
HETATM   31  C29 UNL     1     -10.232   2.340   0.293  1.00  0.00           C  
HETATM   32  O3  UNL     1      -9.326   2.392  -0.559  1.00  0.00           O  
HETATM   33  O4  UNL     1     -10.658   3.503   0.911  1.00  0.00           O1-
HETATM   34  C30 UNL     1     -10.882  -1.394   0.388  1.00  0.00           C  
HETATM   35  N1  UNL     1     -12.278  -1.564   0.273  1.00  0.00           N1+
HETATM   36  C31 UNL     1     -12.904  -1.247   1.571  1.00  0.00           C  
HETATM   37  C32 UNL     1     -12.544  -3.021   0.108  1.00  0.00           C  
HETATM   38  C33 UNL     1     -12.952  -0.912  -0.798  1.00  0.00           C  
HETATM   39  H1  UNL     1      14.161   0.898  -1.279  1.00  0.00           H  
HETATM   40  H2  UNL     1      13.636   0.590   0.400  1.00  0.00           H  
HETATM   41  H3  UNL     1      12.473   1.218  -0.890  1.00  0.00           H  
HETATM   42  H4  UNL     1      13.485  -1.541  -0.298  1.00  0.00           H  
HETATM   43  H5  UNL     1      13.572  -1.064  -2.056  1.00  0.00           H  
HETATM   44  H6  UNL     1      11.207  -0.571  -2.099  1.00  0.00           H  
HETATM   45  H7  UNL     1      11.570  -2.262  -1.798  1.00  0.00           H  
HETATM   46  H8  UNL     1       9.812  -1.875  -0.331  1.00  0.00           H  
HETATM   47  H9  UNL     1      11.245  -1.908   0.686  1.00  0.00           H  
HETATM   48  H10 UNL     1      11.461   0.359   0.999  1.00  0.00           H  
HETATM   49  H11 UNL     1      10.259   0.832  -0.212  1.00  0.00           H  
HETATM   50  H12 UNL     1       9.755   0.979   2.316  1.00  0.00           H  
HETATM   51  H13 UNL     1       9.752  -0.810   2.349  1.00  0.00           H  
HETATM   52  H14 UNL     1       7.650   0.001   2.629  1.00  0.00           H  
HETATM   53  H15 UNL     1       7.700   1.103   1.207  1.00  0.00           H  
HETATM   54  H16 UNL     1       7.684  -1.985   1.018  1.00  0.00           H  
HETATM   55  H17 UNL     1       6.194  -1.101   1.259  1.00  0.00           H  
HETATM   56  H18 UNL     1       6.477  -1.829  -0.992  1.00  0.00           H  
HETATM   57  H19 UNL     1       8.075  -1.165  -1.204  1.00  0.00           H  
HETATM   58  H20 UNL     1       6.448   0.005  -2.454  1.00  0.00           H  
HETATM   59  H21 UNL     1       8.190   1.542  -1.047  1.00  0.00           H  
HETATM   60  H22 UNL     1       6.616   2.265  -0.466  1.00  0.00           H  
HETATM   61  H23 UNL     1       6.979   2.122  -2.177  1.00  0.00           H  
HETATM   62  H24 UNL     1       4.638   1.219  -1.649  1.00  0.00           H  
HETATM   63  H25 UNL     1       4.875   0.746   0.029  1.00  0.00           H  
HETATM   64  H26 UNL     1       4.585  -1.756  -0.861  1.00  0.00           H  
HETATM   65  H27 UNL     1       4.411  -1.000  -2.472  1.00  0.00           H  
HETATM   66  H28 UNL     1       2.339  -1.781  -1.608  1.00  0.00           H  
HETATM   67  H29 UNL     1       2.196  -0.042  -1.780  1.00  0.00           H  
HETATM   68  H30 UNL     1       1.037  -0.908   0.097  1.00  0.00           H  
HETATM   69  H31 UNL     1       2.446  -1.665   0.821  1.00  0.00           H  
HETATM   70  H32 UNL     1       3.363   0.454   1.548  1.00  0.00           H  
HETATM   71  H33 UNL     1       1.684   0.270   1.973  1.00  0.00           H  
HETATM   72  H34 UNL     1       2.551   1.993  -0.421  1.00  0.00           H  
HETATM   73  H35 UNL     1       2.225   2.508   1.251  1.00  0.00           H  
HETATM   74  H36 UNL     1       0.343   1.039  -0.672  1.00  0.00           H  
HETATM   75  H37 UNL     1       0.360   2.785  -0.388  1.00  0.00           H  
HETATM   76  H38 UNL     1      -0.258   2.467   2.011  1.00  0.00           H  
HETATM   77  H39 UNL     1      -0.245   0.678   1.748  1.00  0.00           H  
HETATM   78  H40 UNL     1      -2.548   1.786   1.731  1.00  0.00           H  
HETATM   79  H41 UNL     1      -1.982   2.785   0.383  1.00  0.00           H  
HETATM   80  H42 UNL     1      -2.038  -0.278   0.344  1.00  0.00           H  
HETATM   81  H43 UNL     1      -1.623   0.803  -1.068  1.00  0.00           H  
HETATM   82  H44 UNL     1      -3.936   0.110  -1.408  1.00  0.00           H  
HETATM   83  H45 UNL     1      -3.774   1.830  -1.071  1.00  0.00           H  
HETATM   84  H46 UNL     1      -4.403  -0.166   1.211  1.00  0.00           H  
HETATM   85  H47 UNL     1      -4.435   1.615   1.238  1.00  0.00           H  
HETATM   86  H48 UNL     1      -6.625   0.655   1.192  1.00  0.00           H  
HETATM   87  H49 UNL     1      -6.323   1.720  -0.204  1.00  0.00           H  
HETATM   88  H50 UNL     1      -6.371  -1.382  -0.131  1.00  0.00           H  
HETATM   89  H51 UNL     1      -5.953  -0.464  -1.590  1.00  0.00           H  
HETATM   90  H52 UNL     1     -10.426   0.032  -1.200  1.00  0.00           H  
HETATM   91  H53 UNL     1     -11.930   1.152   0.341  1.00  0.00           H  
HETATM   92  H54 UNL     1     -10.868   0.881   1.742  1.00  0.00           H  
HETATM   93  H55 UNL     1     -10.615  -1.558   1.476  1.00  0.00           H  
HETATM   94  H56 UNL     1     -10.387  -2.285  -0.108  1.00  0.00           H  
HETATM   95  H57 UNL     1     -12.095  -1.040   2.286  1.00  0.00           H  
HETATM   96  H58 UNL     1     -13.571  -2.069   1.919  1.00  0.00           H  
HETATM   97  H59 UNL     1     -13.468  -0.309   1.412  1.00  0.00           H  
HETATM   98  H60 UNL     1     -13.616  -3.125   0.279  1.00  0.00           H  
HETATM   99  H61 UNL     1     -11.969  -3.576   0.866  1.00  0.00           H  
HETATM  100  H62 UNL     1     -12.295  -3.333  -0.923  1.00  0.00           H  
HETATM  101  H63 UNL     1     -12.312  -0.346  -1.496  1.00  0.00           H  
HETATM  102  H64 UNL     1     -13.542  -1.686  -1.373  1.00  0.00           H  
HETATM  103  H65 UNL     1     -13.728  -0.188  -0.455  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   12   58
CONECT   11   59   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   16   68   69
CONECT   16   17   70   71
CONECT   17   18   72   73
CONECT   18   19   74   75
CONECT   19   20   76   77
CONECT   20   21   78   79
CONECT   21   22   80   81
CONECT   22   23   82   83
CONECT   23   24   84   85
CONECT   24   25   86   87
CONECT   25   26   88   89
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   34   90
CONECT   30   31   91   92
CONECT   31   32   32   33
CONECT   34   35   93   94
CONECT   35   36   37   38
CONECT   36   95   96   97
CONECT   37   98   99  100
CONECT   38  101  102  103
END

HMDB0241019
     RDKit          3D
16-Methylpentacosanoylcarnitine
103102  0  0  0  0  0  0  0  0999 V2000
   13.2733    0.5166   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0239   -0.8732   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6016   -1.2462   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   -1.2537   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4646    0.0454    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4639    0.0768    1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272    0.0165    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227   -0.9425    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140   -0.9278   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4728    0.2466   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146    1.5737   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    0.3656   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.8151   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -0.8193   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -0.7515    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    0.4148    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    1.7234    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    1.8168    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    1.6668    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    1.7760    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    0.7064   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890    0.8109   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    0.7058    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0605    0.7441    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4779   -0.4024   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9531   -0.2376   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3990   -0.0745   -2.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8670   -0.2624    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2728   -0.1085   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  33  -1  35   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₆₅NO₄

Average Molecular Weight

539.886

Monoisotopic Molecular Weight

539.491359577

IUPAC Name

3-[(16-methylpentacosanoyl)oxy]-4-(trimethylazaniumyl)butanoate

Traditional Name

3-[(16-methylpentacosanoyl)oxy]-4-(trimethylammonio)butanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(C)CCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C33H65NO4/c1-6-7-8-9-16-19-22-25-30(2)26-23-20-17-14-12-10-11-13-15-18-21-24-27-33(37)38-31(28-32(35)36)29-34(3,4)5/h30-31H,6-29H2,1-5H3

InChI Key

PNRHPCDSMUCMEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Acyl carnitines

Alternative Parents

Substituents

Acyl-carnitine
Branched fatty acid
Dicarboxylic acid or derivatives
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid salt
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Cancer

Breast cancer (PMID: 35710135)

Diabetes mellitus type 2 (PMID: 35710135)
Celiac disease (PMID: 35710135)
Inflammatory bowel disease (PMID: 35710135)

Circulatory system disorder

Cardiac disorder

Cardiovascular disease (PMID: 35710135)
Heart failure (PMID: 35710135)

Renal system and urinary system

Renal disorder

Renal cell carcinoma (PMID: 35710135)

Disposition

Biological location

Cell

All cells and tissues (PMID: 35710135)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 35710135)

Excreta

Biofluid or Excreta

Urine (PMID: 35710135)

Cellular substructure

cytoplasm (PMID: 35710135)
mitochondrion matrix (PMID: 35710135)

Organelle

peroxisome (PMID: 35710135)

Process

Not Available

Role

Biological role

Energy source (PMID: 35710135)

Industrial application

Pharmaceutical industry

Biomarker

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.32	ChemAxon
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.43 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	183.03 m³·mol⁻¹	ChemAxon
Polarizability	70.8 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
DeepCCS	[M+H]+	257.276	30932474
DeepCCS	[M-H]-	254.016	30932474
DeepCCS	[M-2H]-	288.266	30932474
DeepCCS	[M+Na]+	264.774	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
16-Methylpentacosanoylcarnitine	CCCCCCCCCC(C)CCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3635.3	Standard polar	33892256
16-Methylpentacosanoylcarnitine	CCCCCCCCCC(C)CCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3316.4	Standard non polar	33892256
16-Methylpentacosanoylcarnitine	CCCCCCCCCC(C)CCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3634.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Methylpentacosanoylcarnitine 10V, Positive-QTOF	Not Available	2021-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Methylpentacosanoylcarnitine 20V, Positive-QTOF	Not Available	2021-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Methylpentacosanoylcarnitine 40V, Positive-QTOF	Not Available	2021-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Methylpentacosanoylcarnitine 10V, Positive-QTOF	splash10-0006-0000090000-42d7ad84c435f70b7e03	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Methylpentacosanoylcarnitine 20V, Positive-QTOF	splash10-000l-9000050000-c0aaffbbfcd77d0e4699	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Methylpentacosanoylcarnitine 40V, Positive-QTOF	splash10-000i-9000000000-e9262cbaff8cb4ad0ba6	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Acylcarnitine 16-Methylpentacosanoylcarnitine		Not Available

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

Not Available

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

Blazenovic I, Kind T, Sa MR, Ji J, Vaniya A, Wancewicz B, Roberts BS, Torbasinovic H, Lee T, Mehta SS, Showalter MR, Song H, Kwok J, Jahn D, Kim J, Fiehn O: Structure Annotation of All Mass Spectra in Untargeted Metabolomics. Anal Chem. 2019 Feb 5;91(3):2155-2162. doi: 10.1021/acs.analchem.8b04698. Epub 2019 Jan 16. [PubMed:30608141 ]
FRITZ IB: Action of carnitine on long chain fatty acid oxidation by liver. Am J Physiol. 1959 Aug;197:297-304. doi: 10.1152/ajplegacy.1959.197.2.297. [PubMed:13825279 ]
Duranti G, Boenzi S, Rizzo C, Rava L, Di Ciommo V, Carrozzo R, Meschini MC, Johnson DW, Dionisi-Vici C: Urine acylcarnitine analysis by ESI-MS/MS: a new tool for the diagnosis of peroxisomal biogenesis disorders. Clin Chim Acta. 2008 Dec;398(1-2):86-9. doi: 10.1016/j.cca.2008.08.018. Epub 2008 Aug 28. [PubMed:18793625 ]
Yu D, Zhou L, Xuan Q, Wang L, Zhao X, Lu X, Xu G: Strategy for Comprehensive Identification of Acylcarnitines Based on Liquid Chromatography-High-Resolution Mass Spectrometry. Anal Chem. 2018 May 1;90(9):5712-5718. doi: 10.1021/acs.analchem.7b05471. Epub 2018 Apr 20. [PubMed:29651844 ]
Yan X, Markey SP, Marupaka R, Dong Q, Cooper BT, Mirokhin YA, Wallace WE, Stein SE: Mass Spectral Library of Acylcarnitines Derived from Human Urine. Anal Chem. 2020 May 5;92(9):6521-6528. doi: 10.1021/acs.analchem.0c00129. Epub 2020 Apr 23. [PubMed:32271007 ]
Zuniga A, Li L: Ultra-high performance liquid chromatography tandem mass spectrometry for comprehensive analysis of urinary acylcarnitines. Anal Chim Acta. 2011 Mar 9;689(1):77-84. doi: 10.1016/j.aca.2011.01.018. Epub 2011 Jan 18. [PubMed:21338760 ]
Dambrova M, Makrecka-Kuka M, Kuka J, Vilskersts R, Nordberg D, Attwood MM, Smesny S, Sen ZD, Guo AC, Oler E, Tian S, Zheng J, Wishart DS, Liepinsh E, Schioth HB: Acylcarnitines: Nomenclature, Biomarkers, Therapeutic Potential, Drug Targets, and Clinical Trials. Pharmacol Rev. 2022 Jul;74(3):506-551. doi: 10.1124/pharmrev.121.000408. [PubMed:35710135 ]

Showing metabocard for 16-Methylpentacosanoylcarnitine (HMDB0241019)

MOL for HMDB0241019 (16-Methylpentacosanoylcarnitine)

3D MOL for HMDB0241019 (16-Methylpentacosanoylcarnitine)

3D SDF for HMDB0241019 (16-Methylpentacosanoylcarnitine)

3D-SDF for HMDB0241019 (16-Methylpentacosanoylcarnitine)

PDB for HMDB0241019 (16-Methylpentacosanoylcarnitine)

3D PDB for HMDB0241019 (16-Methylpentacosanoylcarnitine)

SMILES for HMDB0241019 (16-Methylpentacosanoylcarnitine)

INCHI for HMDB0241019 (16-Methylpentacosanoylcarnitine)

Structure for HMDB0241019 (16-Methylpentacosanoylcarnitine)

3D Structure for HMDB0241019 (16-Methylpentacosanoylcarnitine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra