Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-11-30 15:50:05 UTC

Update Date

2022-10-24 19:44:11 UTC

HMDB ID

HMDB0013154

Secondary Accession Numbers

HMDB13154

Metabolite Identification

Common Name

12-Hydroxy-12-octadecanoylcarnitine

Description

12-Hydroxy-12-octadecanoylcarnitine is an acylcarnitine. More specifically, it is an 12-hydroxyoctadecanoic 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. 12-Hydroxy-12-octadecanoylcarnitine is therefore classified as a long chain AC. As a long-chain acylcarnitine 12-hydroxy-12-octadecanoylcarnitine is generally formed through esterification with long-chain fatty acids obtained from the diet. The main function of most long-chain acylcarnitines is to ensure long chain fatty acid transport into the mitochondria (PMID: 22804748 ). Altered levels of long-chain acylcarnitines can serve as useful markers for inherited disorders of long-chain fatty acid metabolism. In particular 12-hydroxy-12-octadecanoylcarnitine is elevated in the blood or plasma of individuals with coronary artery disease (PMID: 20173117 ). Carnitine palmitoyltransferase I (CPT I, EC:2.3.1.21) is involved in the synthesis of long-chain acylcarnitines (more than C12) on the mitochondrial outer membrane. Elevated serum/plasma levels of long-chain acylcarnitines are not only markers for incomplete FA oxidation but also are indicators of altered carbohydrate and lipid metabolism. High serum concentrations of long-chain acylcarnitines in the postprandial or fed state are markers of insulin resistance and arise from insulin's inability to inhibit CPT-1-dependent fatty acid metabolism in muscles and the heart (PMID: 19073774 ). Increased intracellular content of long-chain acylcarnitines is thought to serve as a feedback inhibition mechanism of insulin action (PMID: 23258903 ). In healthy subjects, increased concentrations of insulin effectively inhibits long-chain acylcarnitine production. Several studies have also found increased levels of circulating long-chain acylcarnitines in chronic heart failure patients (PMID: 26796394 ). 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

  Mrv1652302102020362D          

 31 30  0  0  0  0            999 V2000
   11.2120   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9264   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6409   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3554   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0699   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7844   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4988   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2133   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -9.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6423   -8.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6423   -7.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3567   -7.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0713   -7.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0713   -8.6991    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.7857   -7.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -7.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -6.6366    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.7528   -6.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1028   -6.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -5.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0686   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3541   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6396   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2106   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   -8.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0686   -7.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 12 11  1  0  0  0  0
 14 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22  1  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 24  1  0  0  0  0
M  CHG  2  15  -1  18   1
M  END

HMDB0013154
     RDKit          3D
12-Hydroxy-12-octadecanoylcarnitine
 80 79  0  0  0  0  0  0  0  0999 V2000
   10.3901   -0.6279   -2.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7938    0.4116   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0804    0.1133   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5392   -1.2026    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0354   -1.2823    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473   -0.2046    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321   -0.3381    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948   -1.6081    1.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176    0.7841    1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351    0.8529    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -0.3525    1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -0.1331    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.0834    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513    0.2677    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    1.4477    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    1.7339    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.9985   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137    2.3299   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679    1.1916    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0279    0.8357    1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139    0.4038   -0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6663   -0.6788    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0666   -1.9539   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452   -2.0471   -1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2031   -1.1395   -2.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008   -3.2463   -2.4477 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.1187   -0.5630    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9322   -0.2761   -0.9051 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.5632    0.8278   -1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2498    0.1038   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2336   -1.4280   -1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7960   -1.5535   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4298   -0.8685   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3772   -0.1970   -3.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3232    1.3728   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7143    0.5137   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1891    0.0902   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019    0.9585    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9819   -2.0298   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8334   -1.3227    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311   -2.2694    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472   -1.2554   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713    0.7815    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5935   -0.2584    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055   -0.2015   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580   -1.8152    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071    1.7375    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5597    0.7802    2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    1.0705    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    1.7540    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551   -0.5304    2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -1.2832    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -0.9434    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    0.8358    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.7620   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    1.0400   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -0.6791    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    0.3499   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    2.3576    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    1.1799    2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    2.5991    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    0.8282    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    2.7794   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    1.0207   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    2.5077   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    3.2556    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3864   -0.7446    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121   -2.0986    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5929   -2.8598    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3473    0.2397    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5215   -1.4857    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4197    1.5274   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7472    1.4258   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3461    0.5428   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0388    0.0954   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0944    1.0677    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4265   -0.6454    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7757   -2.3598   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3210   -1.6022   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9723   -1.2502   -2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  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  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
M  CHG  2  26  -1  28   1
M  END

  Mrv1652302102020362D          

 31 30  0  0  0  0            999 V2000
   11.2120   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9264   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6409   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3554   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0699   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7844   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4988   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2133   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -9.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6423   -8.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6423   -7.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3567   -7.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0713   -7.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0713   -8.6991    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.7857   -7.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -7.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -6.6366    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.7528   -6.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1028   -6.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -5.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0686   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3541   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6396   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2106   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   -8.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0686   -7.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 12 11  1  0  0  0  0
 14 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22  1  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 24  1  0  0  0  0
M  CHG  2  15  -1  18   1
M  END
> <DATABASE_ID>
HMDB0013154

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(O)CCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H49NO5/c1-5-6-7-14-17-22(27)18-15-12-10-8-9-11-13-16-19-25(30)31-23(20-24(28)29)21-26(2,3)4/h22-23,27H,5-21H2,1-4H3

> <INCHI_KEY>
QAIWREXEZLJMTC-UHFFFAOYSA-N

> <FORMULA>
C25H49NO5

> <MOLECULAR_WEIGHT>
443.6603

> <EXACT_MASS>
443.361073683

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.189571226187596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(12-hydroxyoctadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.5359666571949209

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.48417299279345

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216765302959911

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748234163384202

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
147.94819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(12-hydroxyoctadecanoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013154
     RDKit          3D
12-Hydroxy-12-octadecanoylcarnitine
 80 79  0  0  0  0  0  0  0  0999 V2000
   10.3901   -0.6279   -2.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7938    0.4116   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0804    0.1133   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5392   -1.2026    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0354   -1.2823    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473   -0.2046    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321   -0.3381    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948   -1.6081    1.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176    0.7841    1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351    0.8529    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -0.3525    1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -0.1331    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.0834    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513    0.2677    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    1.4477    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    1.7339    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.9985   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137    2.3299   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679    1.1916    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0279    0.8357    1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139    0.4038   -0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6663   -0.6788    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0666   -1.9539   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452   -2.0471   -1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2031   -1.1395   -2.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008   -3.2463   -2.4477 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.1187   -0.5630    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9322   -0.2761   -0.9051 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.5632    0.8278   -1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2498    0.1038   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2336   -1.4280   -1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7960   -1.5535   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4298   -0.8685   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3772   -0.1970   -3.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3232    1.3728   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7143    0.5137   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1891    0.0902   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019    0.9585    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9819   -2.0298   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8334   -1.3227    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311   -2.2694    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472   -1.2554   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713    0.7815    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5935   -0.2584    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055   -0.2015   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580   -1.8152    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071    1.7375    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5597    0.7802    2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    1.0705    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    1.7540    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551   -0.5304    2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -1.2832    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -0.9434    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    0.8358    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.7620   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    1.0400   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -0.6791    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    0.3499   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    2.3576    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    1.1799    2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    2.5991    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    0.8282    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    2.7794   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    1.0207   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    2.5077   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    3.2556    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3864   -0.7446    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121   -2.0986    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5929   -2.8598    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3473    0.2397    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5215   -1.4857    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4197    1.5274   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7472    1.4258   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3461    0.5428   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0388    0.0954   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0944    1.0677    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4265   -0.6454    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7757   -2.3598   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3210   -1.6022   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9723   -1.2502   -2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  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  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
M  CHG  2  26  -1  28   1
M  END

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  C   UNK     0      20.929 -17.008   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.263 -16.238   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.596 -17.008   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.930 -16.238   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.264 -17.008   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.598 -16.238   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.931 -17.008   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.265 -16.238   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.599 -17.008   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      31.599 -18.548   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      32.932 -16.238   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      32.932 -14.698   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.266 -13.928   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.600 -14.698   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      35.600 -16.238   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0      36.933 -13.928   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      31.599 -13.928   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      31.599 -12.388   0.000  0.00  0.00           N+1
HETATM   19  C   UNK     0      33.139 -12.388   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.059 -12.388   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.599 -10.848   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.595 -16.238   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.262 -17.008   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.928 -16.238   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.594 -17.008   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.261 -16.238   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.927 -17.008   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.593 -16.238   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.260 -17.008   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.926 -16.238   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.928 -14.698   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   13   11   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22    1   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   24                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0013154
HETATM    1  C1  UNL     1      10.390  -0.628  -2.651  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.794   0.412  -1.719  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.080   0.113  -0.279  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.539  -1.203   0.193  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.035  -1.282   0.051  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.347  -0.205   0.852  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.832  -0.338   0.662  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.495  -1.608   1.124  1.00  0.00           O  
HETATM    9  C8  UNL     1       5.218   0.784   1.433  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.735   0.853   1.375  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.026  -0.352   1.910  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.515  -0.133   1.827  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.040   0.083   0.429  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.451   0.268   0.413  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.829   1.448   1.235  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.331   1.734   1.247  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.855   1.999  -0.119  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.314   2.330  -0.074  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.068   1.192   0.497  1.00  0.00           C  
HETATM   20  O2  UNL     1      -5.028   0.836   1.702  1.00  0.00           O  
HETATM   21  O3  UNL     1      -5.914   0.404  -0.297  1.00  0.00           O  
HETATM   22  C19 UNL     1      -6.666  -0.679   0.137  1.00  0.00           C  
HETATM   23  C20 UNL     1      -6.067  -1.954  -0.368  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.945  -2.047  -1.838  1.00  0.00           C  
HETATM   25  O4  UNL     1      -6.203  -1.139  -2.657  1.00  0.00           O  
HETATM   26  O5  UNL     1      -5.501  -3.246  -2.448  1.00  0.00           O1-
HETATM   27  C22 UNL     1      -8.119  -0.563   0.204  1.00  0.00           C  
HETATM   28  N1  UNL     1      -8.932  -0.276  -0.905  1.00  0.00           N1+
HETATM   29  C23 UNL     1      -8.563   0.828  -1.731  1.00  0.00           C  
HETATM   30  C24 UNL     1     -10.250   0.104  -0.310  1.00  0.00           C  
HETATM   31  C25 UNL     1      -9.234  -1.428  -1.737  1.00  0.00           C  
HETATM   32  H1  UNL     1       9.796  -1.553  -2.609  1.00  0.00           H  
HETATM   33  H2  UNL     1      11.430  -0.868  -2.361  1.00  0.00           H  
HETATM   34  H3  UNL     1      10.377  -0.197  -3.656  1.00  0.00           H  
HETATM   35  H4  UNL     1      10.323   1.373  -1.957  1.00  0.00           H  
HETATM   36  H5  UNL     1       8.714   0.514  -1.884  1.00  0.00           H  
HETATM   37  H6  UNL     1      11.189   0.090  -0.107  1.00  0.00           H  
HETATM   38  H7  UNL     1       9.702   0.959   0.325  1.00  0.00           H  
HETATM   39  H8  UNL     1       9.982  -2.030  -0.379  1.00  0.00           H  
HETATM   40  H9  UNL     1       9.833  -1.323   1.260  1.00  0.00           H  
HETATM   41  H10 UNL     1       7.731  -2.269   0.459  1.00  0.00           H  
HETATM   42  H11 UNL     1       7.747  -1.255  -1.003  1.00  0.00           H  
HETATM   43  H12 UNL     1       7.671   0.782   0.454  1.00  0.00           H  
HETATM   44  H13 UNL     1       7.594  -0.258   1.926  1.00  0.00           H  
HETATM   45  H14 UNL     1       5.606  -0.202  -0.396  1.00  0.00           H  
HETATM   46  H15 UNL     1       5.958  -1.815   1.971  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.607   1.737   0.990  1.00  0.00           H  
HETATM   48  H17 UNL     1       5.560   0.780   2.497  1.00  0.00           H  
HETATM   49  H18 UNL     1       3.445   1.070   0.313  1.00  0.00           H  
HETATM   50  H19 UNL     1       3.432   1.754   1.977  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.255  -0.530   2.978  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.253  -1.283   1.339  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.945  -0.943   2.296  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.320   0.836   2.386  1.00  0.00           H  
HETATM   55  H24 UNL     1       1.310  -0.762  -0.246  1.00  0.00           H  
HETATM   56  H25 UNL     1       1.464   1.040  -0.002  1.00  0.00           H  
HETATM   57  H26 UNL     1      -0.911  -0.679   0.778  1.00  0.00           H  
HETATM   58  H27 UNL     1      -0.750   0.350  -0.650  1.00  0.00           H  
HETATM   59  H28 UNL     1      -0.287   2.358   1.000  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.610   1.180   2.311  1.00  0.00           H  
HETATM   61  H30 UNL     1      -2.478   2.599   1.891  1.00  0.00           H  
HETATM   62  H31 UNL     1      -2.769   0.828   1.718  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.250   2.779  -0.628  1.00  0.00           H  
HETATM   64  H33 UNL     1      -2.783   1.021  -0.685  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.675   2.508  -1.119  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.508   3.256   0.514  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.386  -0.745   1.290  1.00  0.00           H  
HETATM   68  H37 UNL     1      -5.012  -2.099   0.020  1.00  0.00           H  
HETATM   69  H38 UNL     1      -6.593  -2.860   0.053  1.00  0.00           H  
HETATM   70  H39 UNL     1      -8.347   0.240   0.984  1.00  0.00           H  
HETATM   71  H40 UNL     1      -8.521  -1.486   0.687  1.00  0.00           H  
HETATM   72  H41 UNL     1      -9.420   1.527  -1.806  1.00  0.00           H  
HETATM   73  H42 UNL     1      -7.747   1.426  -1.281  1.00  0.00           H  
HETATM   74  H43 UNL     1      -8.346   0.543  -2.783  1.00  0.00           H  
HETATM   75  H44 UNL     1     -11.039   0.095  -1.063  1.00  0.00           H  
HETATM   76  H45 UNL     1     -10.094   1.068   0.203  1.00  0.00           H  
HETATM   77  H46 UNL     1     -10.427  -0.645   0.486  1.00  0.00           H  
HETATM   78  H47 UNL     1      -8.776  -2.360  -1.328  1.00  0.00           H  
HETATM   79  H48 UNL     1     -10.321  -1.602  -1.718  1.00  0.00           H  
HETATM   80  H49 UNL     1      -8.972  -1.250  -2.801  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8    9   45
CONECT    8   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   27   67
CONECT   23   24   68   69
CONECT   24   25   25   26
CONECT   27   28   70   71
CONECT   28   29   30   31
CONECT   29   72   73   74
CONECT   30   75   76   77
CONECT   31   78   79   80
END

HMDB0013154
     RDKit          3D
12-Hydroxy-12-octadecanoylcarnitine
 80 79  0  0  0  0  0  0  0  0999 V2000
   10.3901   -0.6279   -2.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7938    0.4116   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0804    0.1133   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5392   -1.2026    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0354   -1.2823    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473   -0.2046    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321   -0.3381    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948   -1.6081    1.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176    0.7841    1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351    0.8529    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -0.3525    1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -0.1331    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.0834    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513    0.2677    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    1.4477    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    1.7339    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.9985   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137    2.3299   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679    1.1916    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0279    0.8357    1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139    0.4038   -0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6663   -0.6788    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0666   -1.9539   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452   -2.0471   -1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2031   -1.1395   -2.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008   -3.2463   -2.4477 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.1187   -0.5630    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9322   -0.2761   -0.9051 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.5632    0.8278   -1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2498    0.1038   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2336   -1.4280   -1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7960   -1.5535   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4298   -0.8685   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3772   -0.1970   -3.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3232    1.3728   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7143    0.5137   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1891    0.0902   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019    0.9585    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9819   -2.0298   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8334   -1.3227    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311   -2.2694    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472   -1.2554   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713    0.7815    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5935   -0.2584    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055   -0.2015   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580   -1.8152    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071    1.7375    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5597    0.7802    2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    1.0705    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    1.7540    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551   -0.5304    2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -1.2832    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -0.9434    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    0.8358    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.7620   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    1.0400   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -0.6791    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    0.3499   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    2.3576    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    1.1799    2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    2.5991    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    0.8282    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    2.7794   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    1.0207   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    2.5077   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    3.2556    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3864   -0.7446    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121   -2.0986    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5929   -2.8598    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3473    0.2397    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5215   -1.4857    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4197    1.5274   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7472    1.4258   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3461    0.5428   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0388    0.0954   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0944    1.0677    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4265   -0.6454    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7757   -2.3598   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3210   -1.6022   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9723   -1.2502   -2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  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  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
M  CHG  2  26  -1  28   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₄₉NO₅

Average Molecular Weight

443.6603

Monoisotopic Molecular Weight

443.361073683

IUPAC Name

3-[(12-hydroxyoctadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate

Traditional Name

3-[(12-hydroxyoctadecanoyl)oxy]-4-(trimethylammonio)butanoate

CAS Registry Number

Not Available

SMILES

CCCCCCC(O)CCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C25H49NO5/c1-5-6-7-14-17-22(27)18-15-12-10-8-9-11-13-16-19-25(30)31-23(20-24(28)29)21-26(2,3)4/h22-23,27H,5-21H2,1-4H3

InChI Key

QAIWREXEZLJMTC-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
Dicarboxylic acid or derivatives
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid salt
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Cellular substructure

Organelle

Peroxisome (PMID: 35710135)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Cell

All cells and tissues (PMID: 35710135)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0013154)

Source

Exogenous

Food

Food (HMDB: HMDB0013154)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0013154)

Endogenous

Animal

Animal (HMDB: HMDB0013154)

Endogenous (HMDB: HMDB0013154)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0013154)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0013154)

Lipid metabolism pathway (HMDB: HMDB0013154)

Cellular process

Cell signaling (HMDB: HMDB0013154)

Biochemical process

Lipid transport (HMDB: HMDB0013154)

Role

Physical Properties

State

Solid

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
Water Solubility	5.6e-05 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.54	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.66 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	147.95 m³·mol⁻¹	ChemAxon
Polarizability	55.19 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]+	218.81	30932474
DeepCCS	[M-H]-	214.79	30932474
DeepCCS	[M-2H]-	251.333	30932474
DeepCCS	[M+Na]+	227.625	30932474
AllCCS	[M+H]+	229.0	32859911
AllCCS	[M+H-H2O]+	227.3	32859911
AllCCS	[M+NH4]+	230.5	32859911
AllCCS	[M+Na]+	230.9	32859911
AllCCS	[M-H]-	219.3	32859911
AllCCS	[M+Na-2H]-	221.2	32859911
AllCCS	[M+HCOO]-	223.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12-Hydroxy-12-octadecanoylcarnitine	CCCCCCC(O)CCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3284.3	Standard polar	33892256
12-Hydroxy-12-octadecanoylcarnitine	CCCCCCC(O)CCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	2831.0	Standard non polar	33892256
12-Hydroxy-12-octadecanoylcarnitine	CCCCCCC(O)CCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3033.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12-Hydroxy-12-octadecanoylcarnitine,1TMS,isomer #1	CCCCCCC(CCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C	3020.9	Semi standard non polar	33892256
12-Hydroxy-12-octadecanoylcarnitine,1TBDMS,isomer #1	CCCCCCC(CCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	3228.6	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 - 12-Hydroxy-12-octadecanoylcarnitine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9111000000-06bb75c88e58b17e516d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Hydroxy-12-octadecanoylcarnitine 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 - 12-Hydroxy-12-octadecanoylcarnitine 10V, Positive-QTOF	splash10-0006-0000900000-7fbce23f01126c5aa0af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-12-octadecanoylcarnitine 20V, Positive-QTOF	splash10-000l-9000500000-aa486479e2b3d4f859aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-12-octadecanoylcarnitine 40V, Positive-QTOF	splash10-000i-9000000000-e9262cbaff8cb4ad0ba6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

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

FDB029311

KNApSAcK ID

Not Available

Chemspider ID

35032583

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481699

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
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 ]
Reuter SE, Evans AM: Carnitine and acylcarnitines: pharmacokinetic, pharmacological and clinical aspects. Clin Pharmacokinet. 2012 Sep 1;51(9):553-72. doi: 10.1007/BF03261931. [PubMed:22804748 ]
Bruce CR, Hoy AJ, Turner N, Watt MJ, Allen TL, Carpenter K, Cooney GJ, Febbraio MA, Kraegen EW: Overexpression of carnitine palmitoyltransferase-1 in skeletal muscle is sufficient to enhance fatty acid oxidation and improve high-fat diet-induced insulin resistance. Diabetes. 2009 Mar;58(3):550-8. doi: 10.2337/db08-1078. Epub 2008 Dec 10. [PubMed:19073774 ]
Schooneman MG, Vaz FM, Houten SM, Soeters MR: Acylcarnitines: reflecting or inflicting insulin resistance? Diabetes. 2013 Jan;62(1):1-8. doi: 10.2337/db12-0466. [PubMed:23258903 ]
Ahmad T, Kelly JP, McGarrah RW, Hellkamp AS, Fiuzat M, Testani JM, Wang TS, Verma A, Samsky MD, Donahue MP, Ilkayeva OR, Bowles DE, Patel CB, Milano CA, Rogers JG, Felker GM, O'Connor CM, Shah SH, Kraus WE: Prognostic Implications of Long-Chain Acylcarnitines in Heart Failure and Reversibility With Mechanical Circulatory Support. J Am Coll Cardiol. 2016 Jan 26;67(3):291-9. doi: 10.1016/j.jacc.2015.10.079. [PubMed:26796394 ]
Shah SH, Bain JR, Muehlbauer MJ, Stevens RD, Crosslin DR, Haynes C, Dungan J, Newby LK, Hauser ER, Ginsburg GS, Newgard CB, Kraus WE: Association of a peripheral blood metabolic profile with coronary artery disease and risk of subsequent cardiovascular events. Circ Cardiovasc Genet. 2010 Apr;3(2):207-14. doi: 10.1161/CIRCGENETICS.109.852814. Epub 2010 Feb 19. [PubMed:20173117 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 12-Hydroxy-12-octadecanoylcarnitine (HMDB0013154)

MOL for HMDB0013154 (12-Hydroxy-12-octadecanoylcarnitine)

3D MOL for HMDB0013154 (12-Hydroxy-12-octadecanoylcarnitine)

3D SDF for HMDB0013154 (12-Hydroxy-12-octadecanoylcarnitine)

3D-SDF for HMDB0013154 (12-Hydroxy-12-octadecanoylcarnitine)

PDB for HMDB0013154 (12-Hydroxy-12-octadecanoylcarnitine)

3D PDB for HMDB0013154 (12-Hydroxy-12-octadecanoylcarnitine)

SMILES for HMDB0013154 (12-Hydroxy-12-octadecanoylcarnitine)

INCHI for HMDB0013154 (12-Hydroxy-12-octadecanoylcarnitine)

Structure for HMDB0013154 (12-Hydroxy-12-octadecanoylcarnitine)

3D Structure for HMDB0013154 (12-Hydroxy-12-octadecanoylcarnitine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra