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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-03-31 17:10:39 UTC

Update Date

2022-10-24 19:44:30 UTC

HMDB ID

HMDB0240959

Secondary Accession Numbers

None

Metabolite Identification

Common Name

20-Methyldocosanoylcarnitine

Description

20-Methyldocosanoylcarnitine is an acylcarnitine. More specifically, it is an 20-methyldocosanoic 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. 20-Methyldocosanoylcarnitine is therefore classified as a very-long chain AC. As a very long-chain acylcarnitine 20-Methyldocosanoylcarnitine 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


  Mrv1652303312119102D          

 35 34  0  0  0  0            999 V2000
    9.5171    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    8.7947    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    5.9072    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.8191    6.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6441    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    5.4947    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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  CHG  2   3  -1  32   1
M  END

HMDB0240959
     RDKit          3D
20-Methyldocosanoylcarnitine
 94 93  0  0  0  0  0  0  0  0999 V2000
   10.4370    0.9975   -2.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0914    0.4332   -1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3411   -0.2565   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2850   -1.4340   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2397   -0.4656    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0438   -1.2485    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2032   -0.7437   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -1.5256   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607   -1.7310   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -0.5807    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    0.3795    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    1.5047    1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    2.2940    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    3.4085    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126    2.8816    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    1.9458    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    1.4653    2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    0.5222    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598   -0.6894    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -1.6833    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -2.1714    1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446   -3.1980    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908   -2.5229   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765   -2.5053   -1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727   -1.9036    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3026   -1.2223   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6352   -1.8576   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4270   -1.9358    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6168   -2.3751    0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9931   -1.5716    1.5023 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.3980    0.1880   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1781    1.0922   -1.1667 N   0  0  0  0  0  4  0  0  0  0  0  0
   -9.5103    1.2504   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5468    2.4231   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2899    0.8657   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0291    0.1458   -2.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2094    1.7424   -3.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9283    1.5482   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8128   -0.2955   -2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850    1.2573   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0477    0.5171   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2402   -1.0187   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4914   -1.9449    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9136   -2.1279   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6979   -0.9431    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9137    0.5469    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -1.2580    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928   -2.3252   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    0.3505   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350   -0.9681   -2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -1.0037   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -2.5000   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -2.3900    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -2.4395   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -0.9806    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -0.0794   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    0.7550    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565   -0.1481    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    1.0302    2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    2.1873    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    2.7646   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    1.7180   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    4.1302    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    3.9716    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    3.7385    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    2.3911    2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    2.4839    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    1.0742    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    2.3032    2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    0.9159    3.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    1.0651    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    0.2002    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -1.2361    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -0.3956    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -1.1377   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -2.5205    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -1.3097    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -2.5191    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289   -3.5102    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -4.0675    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635   -1.3420   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5614   -2.8748   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2391   -1.2683   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8142    0.1956    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3467    0.6052   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4915    0.9407    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8021    2.3412   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3024    0.7720   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7465    2.5089   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2708    3.2275   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1205    2.5153    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9145    1.7883   -3.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6456    0.0616   -2.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3422    0.7806   -2.9221 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
  3  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  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 31 84  1  0
 31 85  1  0
 33 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 35 94  1  0
M  CHG  2  30  -1  32   1
M  END


  Mrv1652303312119102D          

 35 34  0  0  0  0            999 V2000
    9.5171    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    8.7947    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    5.9072    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.8191    6.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6441    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    5.4947    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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  CHG  2   3  -1  32   1
M  END
> <DATABASE_ID>
HMDB0240959

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)CCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H59NO4/c1-6-27(2)23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-30(34)35-28(25-29(32)33)26-31(3,4)5/h27-28H,6-26H2,1-5H3

> <INCHI_KEY>
MAVFYGJOEMPOOL-UHFFFAOYSA-N

> <FORMULA>
C30H59NO4

> <MOLECULAR_WEIGHT>
497.805

> <EXACT_MASS>
497.444409384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
64.55364435846602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(20-methyldocosanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <JCHEM_LOGP>
4.987978940528254

> <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>
169.23129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(20-methyldocosanoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240959
     RDKit          3D
20-Methyldocosanoylcarnitine
 94 93  0  0  0  0  0  0  0  0999 V2000
   10.4370    0.9975   -2.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0914    0.4332   -1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3411   -0.2565   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2850   -1.4340   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2397   -0.4656    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0438   -1.2485    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2032   -0.7437   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -1.5256   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607   -1.7310   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -0.5807    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    0.3795    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    1.5047    1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    2.2940    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    3.4085    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126    2.8816    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    1.9458    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    1.4653    2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    0.5222    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598   -0.6894    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -1.6833    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -2.1714    1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446   -3.1980    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908   -2.5229   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765   -2.5053   -1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727   -1.9036    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3026   -1.2223   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6352   -1.8576   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4270   -1.9358    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6168   -2.3751    0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9931   -1.5716    1.5023 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.3980    0.1880   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1781    1.0922   -1.1667 N   0  0  0  0  0  4  0  0  0  0  0  0
   -9.5103    1.2504   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5468    2.4231   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2899    0.8657   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0291    0.1458   -2.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2094    1.7424   -3.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9283    1.5482   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8128   -0.2955   -2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850    1.2573   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0477    0.5171   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2402   -1.0187   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4914   -1.9449    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9136   -2.1279   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6979   -0.9431    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9137    0.5469    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -1.2580    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928   -2.3252   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    0.3505   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350   -0.9681   -2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -1.0037   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -2.5000   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -2.3900    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -2.4395   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -0.9806    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -0.0794   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    0.7550    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565   -0.1481    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    1.0302    2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    2.1873    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    2.7646   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    1.7180   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    4.1302    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    3.9716    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    3.7385    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    2.3911    2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    2.4839    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    1.0742    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    2.3032    2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    0.9159    3.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    1.0651    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    0.2002    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -1.2361    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -0.3956    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -1.1377   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -2.5205    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -1.3097    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -2.5191    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289   -3.5102    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -4.0675    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635   -1.3420   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5614   -2.8748   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2391   -1.2683   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8142    0.1956    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3467    0.6052   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4915    0.9407    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8021    2.3412   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3024    0.7720   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7465    2.5089   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2708    3.2275   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1205    2.5153    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9145    1.7883   -3.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6456    0.0616   -2.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3422    0.7806   -2.9221 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
  3  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  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 31 84  1  0
 31 85  1  0
 33 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 35 94  1  0
M  CHG  2  30  -1  32   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      17.765  16.417   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      19.099  15.647   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      20.433  16.417   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0      19.099  14.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      21.766  14.107   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      23.100  11.797   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      48.440  15.647   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.433  11.797   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      19.099  11.027   0.000  0.00  0.00           N+1
HETATM   33  C   UNK     0      18.329  12.360   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.869   9.693   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.765  10.257   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   31                                                  
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                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31    5   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

COMPND    HMDB0240959
HETATM    1  C1  UNL     1      10.437   0.998  -2.456  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.091   0.433  -1.905  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.341  -0.257  -0.604  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.285  -1.434  -0.800  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.240  -0.466   0.330  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.044  -1.249   0.002  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.203  -0.744  -1.111  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.971  -1.526  -1.367  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.961  -1.731  -0.330  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.254  -0.581   0.274  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.053   0.379   1.059  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.201   1.505   1.641  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.517   2.294   0.577  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.678   3.409   1.169  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.613   2.882   2.091  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.317   1.946   1.308  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.344   1.465   2.306  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.361   0.522   1.688  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.660  -0.689   1.127  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.594  -1.683   0.487  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.572  -2.171   1.513  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.545  -3.198   0.914  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.291  -2.523  -0.204  1.00  0.00           C  
HETATM   24  O1  UNL     1      -4.877  -2.505  -1.377  1.00  0.00           O  
HETATM   25  O2  UNL     1      -6.473  -1.904   0.086  1.00  0.00           O  
HETATM   26  C24 UNL     1      -7.303  -1.222  -0.847  1.00  0.00           C  
HETATM   27  C25 UNL     1      -8.635  -1.858  -0.996  1.00  0.00           C  
HETATM   28  C26 UNL     1      -9.427  -1.936   0.242  1.00  0.00           C  
HETATM   29  O3  UNL     1     -10.617  -2.375   0.170  1.00  0.00           O  
HETATM   30  O4  UNL     1      -8.993  -1.572   1.502  1.00  0.00           O1-
HETATM   31  C27 UNL     1      -7.398   0.188  -0.401  1.00  0.00           C  
HETATM   32  N1  UNL     1      -8.178   1.092  -1.167  1.00  0.00           N1+
HETATM   33  C28 UNL     1      -9.510   1.250  -0.559  1.00  0.00           C  
HETATM   34  C29 UNL     1      -7.547   2.423  -0.980  1.00  0.00           C  
HETATM   35  C30 UNL     1      -8.290   0.866  -2.563  1.00  0.00           C  
HETATM   36  H1  UNL     1      11.029   0.146  -2.836  1.00  0.00           H  
HETATM   37  H2  UNL     1      10.209   1.742  -3.250  1.00  0.00           H  
HETATM   38  H3  UNL     1      10.928   1.548  -1.637  1.00  0.00           H  
HETATM   39  H4  UNL     1       8.813  -0.295  -2.722  1.00  0.00           H  
HETATM   40  H5  UNL     1       8.385   1.257  -1.792  1.00  0.00           H  
HETATM   41  H6  UNL     1      10.048   0.517  -0.057  1.00  0.00           H  
HETATM   42  H7  UNL     1      11.240  -1.019  -1.179  1.00  0.00           H  
HETATM   43  H8  UNL     1      10.491  -1.945   0.147  1.00  0.00           H  
HETATM   44  H9  UNL     1       9.914  -2.128  -1.602  1.00  0.00           H  
HETATM   45  H10 UNL     1       8.698  -0.943   1.278  1.00  0.00           H  
HETATM   46  H11 UNL     1       7.914   0.547   0.748  1.00  0.00           H  
HETATM   47  H12 UNL     1       6.399  -1.258   0.940  1.00  0.00           H  
HETATM   48  H13 UNL     1       7.293  -2.325  -0.254  1.00  0.00           H  
HETATM   49  H14 UNL     1       6.138   0.350  -1.186  1.00  0.00           H  
HETATM   50  H15 UNL     1       6.835  -0.968  -2.080  1.00  0.00           H  
HETATM   51  H16 UNL     1       4.459  -1.004  -2.252  1.00  0.00           H  
HETATM   52  H17 UNL     1       5.289  -2.500  -1.857  1.00  0.00           H  
HETATM   53  H18 UNL     1       4.351  -2.390   0.512  1.00  0.00           H  
HETATM   54  H19 UNL     1       3.176  -2.439  -0.792  1.00  0.00           H  
HETATM   55  H20 UNL     1       2.408  -0.981   0.936  1.00  0.00           H  
HETATM   56  H21 UNL     1       2.675  -0.079  -0.558  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.924   0.755   0.550  1.00  0.00           H  
HETATM   58  H23 UNL     1       4.456  -0.148   1.983  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.500   1.030   2.348  1.00  0.00           H  
HETATM   60  H25 UNL     1       3.915   2.187   2.158  1.00  0.00           H  
HETATM   61  H26 UNL     1       3.304   2.765  -0.058  1.00  0.00           H  
HETATM   62  H27 UNL     1       1.878   1.718  -0.100  1.00  0.00           H  
HETATM   63  H28 UNL     1       2.341   4.130   1.678  1.00  0.00           H  
HETATM   64  H29 UNL     1       1.173   3.972   0.359  1.00  0.00           H  
HETATM   65  H30 UNL     1      -0.024   3.738   2.393  1.00  0.00           H  
HETATM   66  H31 UNL     1       0.996   2.391   2.983  1.00  0.00           H  
HETATM   67  H32 UNL     1      -0.769   2.484   0.477  1.00  0.00           H  
HETATM   68  H33 UNL     1       0.297   1.074   1.003  1.00  0.00           H  
HETATM   69  H34 UNL     1      -1.908   2.303   2.736  1.00  0.00           H  
HETATM   70  H35 UNL     1      -0.783   0.916   3.104  1.00  0.00           H  
HETATM   71  H36 UNL     1      -2.809   1.065   0.827  1.00  0.00           H  
HETATM   72  H37 UNL     1      -3.113   0.200   2.418  1.00  0.00           H  
HETATM   73  H38 UNL     1      -1.084  -1.236   1.904  1.00  0.00           H  
HETATM   74  H39 UNL     1      -0.925  -0.396   0.335  1.00  0.00           H  
HETATM   75  H40 UNL     1      -3.100  -1.138  -0.347  1.00  0.00           H  
HETATM   76  H41 UNL     1      -1.970  -2.520   0.102  1.00  0.00           H  
HETATM   77  H42 UNL     1      -4.251  -1.310   1.785  1.00  0.00           H  
HETATM   78  H43 UNL     1      -3.114  -2.519   2.434  1.00  0.00           H  
HETATM   79  H44 UNL     1      -5.229  -3.510   1.727  1.00  0.00           H  
HETATM   80  H45 UNL     1      -3.999  -4.068   0.538  1.00  0.00           H  
HETATM   81  H46 UNL     1      -6.764  -1.342  -1.822  1.00  0.00           H  
HETATM   82  H47 UNL     1      -8.561  -2.875  -1.493  1.00  0.00           H  
HETATM   83  H48 UNL     1      -9.239  -1.268  -1.727  1.00  0.00           H  
HETATM   84  H49 UNL     1      -7.814   0.196   0.652  1.00  0.00           H  
HETATM   85  H50 UNL     1      -6.347   0.605  -0.224  1.00  0.00           H  
HETATM   86  H51 UNL     1      -9.492   0.941   0.507  1.00  0.00           H  
HETATM   87  H52 UNL     1      -9.802   2.341  -0.517  1.00  0.00           H  
HETATM   88  H53 UNL     1     -10.302   0.772  -1.136  1.00  0.00           H  
HETATM   89  H54 UNL     1      -6.746   2.509  -1.743  1.00  0.00           H  
HETATM   90  H55 UNL     1      -8.271   3.228  -1.167  1.00  0.00           H  
HETATM   91  H56 UNL     1      -7.120   2.515   0.033  1.00  0.00           H  
HETATM   92  H57 UNL     1      -7.914   1.788  -3.103  1.00  0.00           H  
HETATM   93  H58 UNL     1      -7.646   0.062  -2.909  1.00  0.00           H  
HETATM   94  H59 UNL     1      -9.342   0.781  -2.922  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4    5   41
CONECT    4   42   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   69   70
CONECT   18   19   71   72
CONECT   19   20   73   74
CONECT   20   21   75   76
CONECT   21   22   77   78
CONECT   22   23   79   80
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   31   81
CONECT   27   28   82   83
CONECT   28   29   29   30
CONECT   31   32   84   85
CONECT   32   33   34   35
CONECT   33   86   87   88
CONECT   34   89   90   91
CONECT   35   92   93   94
END

HMDB0240959
     RDKit          3D
20-Methyldocosanoylcarnitine
 94 93  0  0  0  0  0  0  0  0999 V2000
   10.4370    0.9975   -2.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0914    0.4332   -1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3411   -0.2565   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2850   -1.4340   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2397   -0.4656    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0438   -1.2485    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2032   -0.7437   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -1.5256   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607   -1.7310   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -0.5807    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    0.3795    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    1.5047    1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    2.2940    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    3.4085    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126    2.8816    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    1.9458    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    1.4653    2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    0.5222    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598   -0.6894    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -1.6833    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -2.1714    1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446   -3.1980    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908   -2.5229   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765   -2.5053   -1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727   -1.9036    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3026   -1.2223   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6352   -1.8576   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4270   -1.9358    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6168   -2.3751    0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9931   -1.5716    1.5023 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.3980    0.1880   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1781    1.0922   -1.1667 N   0  0  0  0  0  4  0  0  0  0  0  0
   -9.5103    1.2504   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5468    2.4231   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2899    0.8657   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0291    0.1458   -2.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2094    1.7424   -3.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9283    1.5482   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8128   -0.2955   -2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850    1.2573   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0477    0.5171   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2402   -1.0187   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4914   -1.9449    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9136   -2.1279   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6979   -0.9431    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9137    0.5469    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -1.2580    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928   -2.3252   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    0.3505   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350   -0.9681   -2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -1.0037   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -2.5000   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -2.3900    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -2.4395   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -0.9806    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -0.0794   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    0.7550    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565   -0.1481    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    1.0302    2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    2.1873    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    2.7646   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    1.7180   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    4.1302    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    3.9716    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    3.7385    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    2.3911    2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    2.4839    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    1.0742    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    2.3032    2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    0.9159    3.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    1.0651    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    0.2002    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -1.2361    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -0.3956    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -1.1377   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -2.5205    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -1.3097    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -2.5191    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289   -3.5102    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -4.0675    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635   -1.3420   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5614   -2.8748   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2391   -1.2683   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8142    0.1956    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3467    0.6052   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4915    0.9407    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8021    2.3412   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3024    0.7720   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7465    2.5089   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2708    3.2275   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1205    2.5153    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9145    1.7883   -3.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6456    0.0616   -2.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3422    0.7806   -2.9221 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
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 34 91  1  0
 35 92  1  0
 35 93  1  0
 35 94  1  0
M  CHG  2  30  -1  32   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[(20-Methyldocosanoyl)oxy]-4-(trimethylazaniumyl)butanoic acid	Generator

Chemical Formula

C₃₀H₅₉NO₄

Average Molecular Weight

497.805

Monoisotopic Molecular Weight

497.444409384

IUPAC Name

3-[(20-methyldocosanoyl)oxy]-4-(trimethylazaniumyl)butanoate

Traditional Name

3-[(20-methyldocosanoyl)oxy]-4-(trimethylammonio)butanoate

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C30H59NO4/c1-6-27(2)23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-30(34)35-28(25-29(32)33)26-31(3,4)5/h27-28H,6-26H2,1-5H3

InChI Key

MAVFYGJOEMPOOL-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	4.99	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	26	ChemAxon
Refractivity	169.23 m³·mol⁻¹	ChemAxon
Polarizability	64.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	228.354	30932474
DeepCCS	[M-H]-	224.901	30932474
DeepCCS	[M-2H]-	260.023	30932474
DeepCCS	[M+Na]+	236.315	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
20-Methyldocosanoylcarnitine	CCC(C)CCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3429.7	Standard polar	33892256
20-Methyldocosanoylcarnitine	CCC(C)CCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3065.8	Standard non polar	33892256
20-Methyldocosanoylcarnitine	CCC(C)CCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3345.5	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 - 20-Methyldocosanoylcarnitine 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 - 20-Methyldocosanoylcarnitine 10V, Positive-QTOF	Not Available	2021-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Methyldocosanoylcarnitine 20V, Positive-QTOF	Not Available	2021-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Methyldocosanoylcarnitine 40V, Positive-QTOF	Not Available	2021-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Methyldocosanoylcarnitine 10V, Positive-QTOF	splash10-0002-0000900000-6fd6ac55017f7cbc4667	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Methyldocosanoylcarnitine 20V, Positive-QTOF	splash10-000j-9000500000-4ecaaeefc0039df69506	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Methyldocosanoylcarnitine 40V, Positive-QTOF	splash10-000i-9000000000-e9262cbaff8cb4ad0ba6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Acylcarnitine 20-Methyldocosanoylcarnitine		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 20-Methyldocosanoylcarnitine (HMDB0240959)

MOL for HMDB0240959 (20-Methyldocosanoylcarnitine)

3D MOL for HMDB0240959 (20-Methyldocosanoylcarnitine)

3D SDF for HMDB0240959 (20-Methyldocosanoylcarnitine)

3D-SDF for HMDB0240959 (20-Methyldocosanoylcarnitine)

PDB for HMDB0240959 (20-Methyldocosanoylcarnitine)

3D PDB for HMDB0240959 (20-Methyldocosanoylcarnitine)

SMILES for HMDB0240959 (20-Methyldocosanoylcarnitine)

INCHI for HMDB0240959 (20-Methyldocosanoylcarnitine)

Structure for HMDB0240959 (20-Methyldocosanoylcarnitine)

3D Structure for HMDB0240959 (20-Methyldocosanoylcarnitine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra