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Showing metabocard for 17-Methylhenicosanoylcarnitine (HMDB0240931)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusPredicted
Creation Date2021-03-31 17:06:30 UTC
Update Date2022-10-24 19:44:29 UTC
HMDB IDHMDB0240931
Secondary Accession NumbersNone
Metabolite Identification
Common Name17-Methylhenicosanoylcarnitine
Description17-Methylhenicosanoylcarnitine is an acylcarnitine. More specifically, it is an 17-methylhenicosanoic 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. 17-Methylhenicosanoylcarnitine is therefore classified as a very-long chain AC. As a very long-chain acylcarnitine 17-Methylhenicosanoylcarnitine 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
Data?1619975567
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240931 (17-Methylhenicosanoylcarnitine)


  Mrv1652303312119062D          

 34 33  0  0  0  0            999 V2000
   10.2316    5.9072    0.0000 O   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
   11.6605    5.9072    0.0000 O   0  5  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    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
   13.0895    8.3822    0.0000 O   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
   24.5210    8.3822    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
   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
   11.6605    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    8.7947    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.3586    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5336    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    9.2072    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
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 21 22  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  CHG  2   3  -1  31   1
M  END
Download

3D MOL for HMDB0240931 (17-Methylhenicosanoylcarnitine)

HMDB0240931
     RDKit          3D
17-Methylhenicosanoylcarnitine
 91 90  0  0  0  0  0  0  0  0999 V2000
  -11.0416   -1.6726    2.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2900   -1.0859    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9810   -0.4889    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9836   -1.5837    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6375   -0.9832    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0624   -0.4836   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7118   -2.1180    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099   -2.0450   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047   -1.4668   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7293    0.0065   -1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    0.7280   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    2.1981   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978    3.0023    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    2.6229    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183    2.8663   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    2.4561   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031    2.6762   -1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    2.2666   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017    3.0127   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    2.5836   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483    1.1289   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060    0.7222   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0951    1.5897   -0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043   -0.5646   -0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -0.9333   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461   -2.0782   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9010   -1.7770   -2.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1139   -2.6945   -3.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806   -0.5570   -2.6820 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.3628   -1.3185    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7213   -1.6771    1.6186 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.9624   -1.3909    3.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6854   -0.8336    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1625    0.0606   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6102    0.2525    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2461   -2.3498    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8169   -2.0124    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4229   -0.1474    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0241    0.6102   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0780   -0.8109   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4026   -1.0017   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7625   -2.6418    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2531   -2.9289   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213   -3.1472   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841   -1.6235    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037   -1.9907   -2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893   -1.7391   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    0.2731   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6672    0.5273   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    0.3841   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109    0.4484    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008    2.3813   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539    2.5492   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464    4.0791    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481    2.7040    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793    1.5779    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    3.2846    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    2.2467   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    3.9158   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    2.9773    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3594   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    2.0091   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    3.7072   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    2.4696   -2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    1.1724   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    2.9226    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    4.1142   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    2.7353   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    3.2313    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    0.5540   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170    0.8194    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5627   -0.0533   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2726   -2.4949   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880   -2.9539   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0738   -0.4863    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7393   -2.2069    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3727   -0.5150    3.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0401   -1.2498    3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5924   -2.2902    3.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5499   -0.6834    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    0.1656    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0738   -1.2962    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.6249    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8446   -3.2676    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3726   -3.4836    2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  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  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
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  6 45  1  0
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  7 48  1  0
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  8 50  1  0
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  9 52  1  0
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 12 59  1  0
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 14 62  1  0
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 32 84  1  0
 32 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
M  CHG  2  29  -1  31   1
M  END
Download

3D SDF for HMDB0240931 (17-Methylhenicosanoylcarnitine)


  Mrv1652303312119062D          

 34 33  0  0  0  0            999 V2000
   10.2316    5.9072    0.0000 O   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
   11.6605    5.9072    0.0000 O   0  5  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    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
   13.0895    8.3822    0.0000 O   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
   24.5210    8.3822    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
   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
   11.6605    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    8.7947    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.3586    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5336    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    9.2072    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
 24 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
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  CHG  2   3  -1  31   1
M  END
> <DATABASE_ID>
HMDB0240931

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(C)CCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H57NO4/c1-6-7-21-26(2)22-19-17-15-13-11-9-8-10-12-14-16-18-20-23-29(33)34-27(24-28(31)32)25-30(3,4)5/h26-27H,6-25H2,1-5H3

> <INCHI_KEY>
URELZDCOBNJZQK-UHFFFAOYSA-N

> <FORMULA>
C29H57NO4

> <MOLECULAR_WEIGHT>
483.778

> <EXACT_MASS>
483.428759319

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
62.313469916011634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(17-methylhenicosanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <JCHEM_LOGP>
4.543410275528254

> <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>
164.63029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(17-methylhenicosanoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240931 (17-Methylhenicosanoylcarnitine)

HMDB0240931
     RDKit          3D
17-Methylhenicosanoylcarnitine
 91 90  0  0  0  0  0  0  0  0999 V2000
  -11.0416   -1.6726    2.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2900   -1.0859    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9810   -0.4889    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9836   -1.5837    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6375   -0.9832    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0624   -0.4836   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7118   -2.1180    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099   -2.0450   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047   -1.4668   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7293    0.0065   -1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    0.7280   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    2.1981   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978    3.0023    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    2.6229    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183    2.8663   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    2.4561   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031    2.6762   -1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    2.2666   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017    3.0127   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    2.5836   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483    1.1289   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060    0.7222   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0951    1.5897   -0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043   -0.5646   -0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -0.9333   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461   -2.0782   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9010   -1.7770   -2.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1139   -2.6945   -3.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806   -0.5570   -2.6820 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.3628   -1.3185    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7213   -1.6771    1.6186 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.9624   -1.3909    3.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6854   -0.8336    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0328   -3.0634    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0516   -2.7837    2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8767   -1.3265    3.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1237   -1.2613    3.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0443   -0.2884    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5933   -1.9174    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1625    0.0606   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6102    0.2525    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2461   -2.3498    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8169   -2.0124    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4229   -0.1474    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0241    0.6102   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0780   -0.8109   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4026   -1.0017   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7625   -2.6418    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2531   -2.9289   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213   -3.1472   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841   -1.6235    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037   -1.9907   -2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893   -1.7391   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    0.2731   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6672    0.5273   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    0.3841   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109    0.4484    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008    2.3813   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539    2.5492   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464    4.0791    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481    2.7040    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793    1.5779    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    3.2846    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    2.2467   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    3.9158   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    2.9773    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3594   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    2.0091   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    3.7072   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    2.4696   -2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    1.1724   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    2.9226    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    4.1142   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    2.7353   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    3.2313    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    0.5540   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170    0.8194    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5627   -0.0533   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2726   -2.4949   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880   -2.9539   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0738   -0.4863    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7393   -2.2069    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3727   -0.5150    3.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0401   -1.2498    3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5924   -2.2902    3.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5499   -0.6834    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    0.1656    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0738   -1.2962    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.6249    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8446   -3.2676    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3726   -3.4836    2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  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  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 30 81  1  0
 30 82  1  0
 32 83  1  0
 32 84  1  0
 32 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
M  CHG  2  29  -1  31   1
M  END
Download

PDB for HMDB0240931 (17-Methylhenicosanoylcarnitine)

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      19.099  11.027   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      20.433  11.797   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      21.766  11.027   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      23.100  13.337   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      24.434  15.647   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.773  15.647   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      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.766  15.647   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      20.433  16.417   0.000  0.00  0.00           N+1
HETATM   32  C   UNK     0      21.203  17.750   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.663  15.083   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.099  17.187   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   30                                                  
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   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30    5   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END
Download

3D PDB for HMDB0240931 (17-Methylhenicosanoylcarnitine)

COMPND    HMDB0240931
HETATM    1  C1  UNL     1     -11.042  -1.673   2.779  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.290  -1.086   1.403  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.981  -0.489   0.891  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.984  -1.584   0.827  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.637  -0.983   0.298  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.062  -0.484  -1.091  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.712  -2.118   0.232  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.310  -2.045  -0.106  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.705  -1.467  -1.293  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.729   0.006  -1.498  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.996   0.728  -0.338  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.090   2.198  -0.646  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.398   3.002   0.420  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.929   2.623   0.497  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.218   2.866  -0.800  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.225   2.456  -0.647  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.003   2.676  -1.924  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.458   2.267  -1.810  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.202   3.013  -0.760  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.637   2.584  -0.713  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.748   1.129  -0.396  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.206   0.722  -0.342  1.00  0.00           C  
HETATM   23  O1  UNL     1       7.095   1.590  -0.566  1.00  0.00           O  
HETATM   24  O2  UNL     1       6.604  -0.565  -0.056  1.00  0.00           O  
HETATM   25  C23 UNL     1       7.987  -0.933  -0.021  1.00  0.00           C  
HETATM   26  C24 UNL     1       8.246  -2.078  -0.937  1.00  0.00           C  
HETATM   27  C25 UNL     1       7.901  -1.777  -2.350  1.00  0.00           C  
HETATM   28  O3  UNL     1       8.114  -2.694  -3.193  1.00  0.00           O  
HETATM   29  O4  UNL     1       7.381  -0.557  -2.682  1.00  0.00           O1-
HETATM   30  C26 UNL     1       8.363  -1.318   1.396  1.00  0.00           C  
HETATM   31  N1  UNL     1       9.721  -1.677   1.619  1.00  0.00           N1+
HETATM   32  C27 UNL     1       9.962  -1.391   3.067  1.00  0.00           C  
HETATM   33  C28 UNL     1      10.685  -0.834   0.921  1.00  0.00           C  
HETATM   34  C29 UNL     1      10.033  -3.063   1.441  1.00  0.00           C  
HETATM   35  H1  UNL     1     -11.052  -2.784   2.752  1.00  0.00           H  
HETATM   36  H2  UNL     1     -11.877  -1.326   3.453  1.00  0.00           H  
HETATM   37  H3  UNL     1     -10.124  -1.261   3.221  1.00  0.00           H  
HETATM   38  H4  UNL     1     -12.044  -0.288   1.455  1.00  0.00           H  
HETATM   39  H5  UNL     1     -11.593  -1.917   0.738  1.00  0.00           H  
HETATM   40  H6  UNL     1     -10.163   0.061  -0.033  1.00  0.00           H  
HETATM   41  H7  UNL     1      -9.610   0.253   1.649  1.00  0.00           H  
HETATM   42  H8  UNL     1      -9.246  -2.350   0.062  1.00  0.00           H  
HETATM   43  H9  UNL     1      -8.817  -2.012   1.817  1.00  0.00           H  
HETATM   44  H10 UNL     1      -7.423  -0.147   0.938  1.00  0.00           H  
HETATM   45  H11 UNL     1      -8.024   0.610  -1.148  1.00  0.00           H  
HETATM   46  H12 UNL     1      -9.078  -0.811  -1.381  1.00  0.00           H  
HETATM   47  H13 UNL     1      -7.403  -1.002  -1.846  1.00  0.00           H  
HETATM   48  H14 UNL     1      -6.763  -2.642   1.267  1.00  0.00           H  
HETATM   49  H15 UNL     1      -7.253  -2.929  -0.389  1.00  0.00           H  
HETATM   50  H16 UNL     1      -4.921  -3.147  -0.031  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.684  -1.624   0.792  1.00  0.00           H  
HETATM   52  H18 UNL     1      -5.004  -1.991  -2.257  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.589  -1.739  -1.255  1.00  0.00           H  
HETATM   54  H20 UNL     1      -4.038   0.273  -2.381  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.667   0.527  -1.588  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.944   0.384  -0.392  1.00  0.00           H  
HETATM   57  H23 UNL     1      -4.411   0.448   0.628  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.701   2.381  -1.657  1.00  0.00           H  
HETATM   59  H25 UNL     1      -5.154   2.549  -0.666  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.546   4.079   0.308  1.00  0.00           H  
HETATM   61  H27 UNL     1      -3.848   2.704   1.395  1.00  0.00           H  
HETATM   62  H28 UNL     1      -1.879   1.578   0.845  1.00  0.00           H  
HETATM   63  H29 UNL     1      -1.477   3.285   1.277  1.00  0.00           H  
HETATM   64  H30 UNL     1      -1.668   2.247  -1.630  1.00  0.00           H  
HETATM   65  H31 UNL     1      -1.322   3.916  -1.139  1.00  0.00           H  
HETATM   66  H32 UNL     1       0.670   2.977   0.204  1.00  0.00           H  
HETATM   67  H33 UNL     1       0.204   1.359  -0.380  1.00  0.00           H  
HETATM   68  H34 UNL     1       0.554   2.009  -2.689  1.00  0.00           H  
HETATM   69  H35 UNL     1       0.881   3.707  -2.270  1.00  0.00           H  
HETATM   70  H36 UNL     1       2.915   2.470  -2.797  1.00  0.00           H  
HETATM   71  H37 UNL     1       2.515   1.172  -1.638  1.00  0.00           H  
HETATM   72  H38 UNL     1       2.702   2.923   0.239  1.00  0.00           H  
HETATM   73  H39 UNL     1       3.210   4.114  -1.006  1.00  0.00           H  
HETATM   74  H40 UNL     1       5.047   2.735  -1.742  1.00  0.00           H  
HETATM   75  H41 UNL     1       5.159   3.231   0.024  1.00  0.00           H  
HETATM   76  H42 UNL     1       4.333   0.554  -1.270  1.00  0.00           H  
HETATM   77  H43 UNL     1       4.217   0.819   0.520  1.00  0.00           H  
HETATM   78  H44 UNL     1       8.563  -0.053  -0.326  1.00  0.00           H  
HETATM   79  H45 UNL     1       9.273  -2.495  -0.860  1.00  0.00           H  
HETATM   80  H46 UNL     1       7.588  -2.954  -0.629  1.00  0.00           H  
HETATM   81  H47 UNL     1       8.074  -0.486   2.070  1.00  0.00           H  
HETATM   82  H48 UNL     1       7.739  -2.207   1.700  1.00  0.00           H  
HETATM   83  H49 UNL     1       9.373  -0.515   3.335  1.00  0.00           H  
HETATM   84  H50 UNL     1      11.040  -1.250   3.244  1.00  0.00           H  
HETATM   85  H51 UNL     1       9.592  -2.290   3.597  1.00  0.00           H  
HETATM   86  H52 UNL     1      11.550  -0.683   1.611  1.00  0.00           H  
HETATM   87  H53 UNL     1      10.251   0.166   0.759  1.00  0.00           H  
HETATM   88  H54 UNL     1      11.074  -1.296   0.015  1.00  0.00           H  
HETATM   89  H55 UNL     1       9.093  -3.625   1.210  1.00  0.00           H  
HETATM   90  H56 UNL     1      10.845  -3.268   0.705  1.00  0.00           H  
HETATM   91  H57 UNL     1      10.373  -3.484   2.421  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6    7   44
CONECT    6   45   46   47
CONECT    7    8   48   49
CONECT    8    9   50   51
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14   60   61
CONECT   14   15   62   63
CONECT   15   16   64   65
CONECT   16   17   66   67
CONECT   17   18   68   69
CONECT   18   19   70   71
CONECT   19   20   72   73
CONECT   20   21   74   75
CONECT   21   22   76   77
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   30   78
CONECT   26   27   79   80
CONECT   27   28   28   29
CONECT   30   31   81   82
CONECT   31   32   33   34
CONECT   32   83   84   85
CONECT   33   86   87   88
CONECT   34   89   90   91
END
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SMILES for HMDB0240931 (17-Methylhenicosanoylcarnitine)

CCCCC(C)CCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
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INCHI for HMDB0240931 (17-Methylhenicosanoylcarnitine)

InChI=1S/C29H57NO4/c1-6-7-21-26(2)22-19-17-15-13-11-9-8-10-12-14-16-18-20-23-29(33)34-27(24-28(31)32)25-30(3,4)5/h26-27H,6-25H2,1-5H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC29H57NO4
Average Molecular Weight483.778
Monoisotopic Molecular Weight483.428759319
IUPAC Name3-[(17-methylhenicosanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Traditional Name3-[(17-methylhenicosanoyl)oxy]-4-(trimethylammonio)butanoate
CAS Registry NumberNot Available
SMILES
CCCCC(C)CCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
InChI Identifier
InChI=1S/C29H57NO4/c1-6-7-21-26(2)22-19-17-15-13-11-9-8-10-12-14-16-18-20-23-29(33)34-27(24-28(31)32)25-30(3,4)5/h26-27H,6-25H2,1-5H3
InChI KeyURELZDCOBNJZQK-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentAcyl 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological location
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.54ChemAxon
pKa (Strongest Acidic)4.22ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity164.63 m³·mol⁻¹ChemAxon
Polarizability62.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+225.28530932474
DeepCCS[M-H]-221.88330932474
DeepCCS[M-2H]-257.04730932474
DeepCCS[M+Na]+233.3430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
17-MethylhenicosanoylcarnitineCCCCC(C)CCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C3349.4Standard polar33892256
17-MethylhenicosanoylcarnitineCCCCC(C)CCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C2947.4Standard non polar33892256
17-MethylhenicosanoylcarnitineCCCCC(C)CCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C3213.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 17-Methylhenicosanoylcarnitine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 17-Methylhenicosanoylcarnitine 10V, Positive-QTOFNot Available2021-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 17-Methylhenicosanoylcarnitine 20V, Positive-QTOFNot Available2021-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 17-Methylhenicosanoylcarnitine 40V, Positive-QTOFNot Available2021-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 17-Methylhenicosanoylcarnitine 10V, Positive-QTOFsplash10-001i-0000900000-eaeea59ffa97e6e413ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 17-Methylhenicosanoylcarnitine 20V, Positive-QTOFsplash10-0019-9000500000-22e27eb1524a74b4ca9f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 17-Methylhenicosanoylcarnitine 40V, Positive-QTOFsplash10-000i-9000000000-e9262cbaff8cb4ad0ba62021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. 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 ]
  7. 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 ]