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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2010-02-22 12:06:16 UTC

Update Date

2022-03-07 02:51:29 UTC

HMDB ID

HMDB0013337

Secondary Accession Numbers

HMDB13337

Metabolite Identification

Common Name

2-Hydroxyhexadecanoylcarnitine

Description

2-hydroxyhexadecanoylcarnitine, also known as a-Hydroxypalmitoylcarnitine, is classified as a member of the fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 2-hydroxyhexadecanoylcarnitine is considered to be a practically insoluble (in water) and a weak acidic compound. 2-hydroxyhexadecanoylcarnitine is a fatty ester lipid molecule. 2-hydroxyhexadecanoylcarnitine can be found in blood. Within a cell, 2-hydroxyhexadecanoylcarnitine is primarily located in the extracellular space and near the membrane.

Structure

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


  Mrv1652307191923532D          

 30 29  0  0  1  0            999 V2000
   14.2911   -3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0056   -3.1591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5766   -3.1591    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8622   -2.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1641   -3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9891   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0117   -2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7201   -3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4346   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4346   -2.3341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1491   -3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4380   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1525   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5814   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2959   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0104   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4394   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1538   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8683   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2972   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2972   -0.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
  8  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
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  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  2  0  0  0  0
  7 29  1  0  0  0  0
  2  7  1  1  0  0  0
M  CHG  2   3   1  10  -1
M  END

HMDB0013338
     RDKit          3D
11Z-Octadecenylcarnitine
 77 76  0  0  0  0  0  0  0  0999 V2000
   10.6651    1.5254   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1976    1.7385   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4448    2.1589    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455    1.1175    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9991   -0.2159    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185   -0.1609    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226   -1.4986    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -1.7898   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659   -0.8127   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -0.6929   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -0.2365   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -0.0583   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -1.3358   -1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -1.1451   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -0.6957   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -0.5033   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828    0.5270   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704    0.5995   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0496    1.4251   -1.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   -0.1904   -0.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7434   -0.0774   -0.4942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2249   -1.4018   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6386   -1.6222   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2890   -2.3372   -0.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3786   -1.0879   -2.2296 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.0870    0.2034    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4044    0.4766    1.3207 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.9868   -0.5476    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2803    1.6509    2.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3495    0.8887    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1723    1.2582   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0875    2.4793    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8738    0.7369    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7380    0.8546   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    2.5638   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9328    3.0932    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3917    2.3223    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756    1.0501    2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278    1.5132    2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165   -0.6832    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1399   -0.8908    2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145    0.0804    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    0.6585    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667   -2.3239    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505   -2.8123   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469    0.1463   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8753   -1.2779   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -1.6268   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    0.0963   -2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661   -0.9558    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138    0.7253   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    0.7285   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    0.2018    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -1.7005   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -2.1559   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -0.4713   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -2.1288   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    0.2444    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497   -1.4777    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -1.4641   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651   -0.1342    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398    1.5206   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    0.3369   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9213    0.7011   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7563   -2.2519   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7380   -1.5520   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7689   -0.7305    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3596    0.9820    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3776   -1.4848    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8534   -0.2558    3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0523   -0.7022    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2750    2.0216    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6417    2.4158    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7012    1.2452    3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9429    1.1551   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8383    1.8521    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2412    0.1957    0.2894 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  2  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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 21 64  1  6
 22 65  1  0
 22 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 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
M  CHG  2  25  -1  27   1
M  END


  Mrv1652307191923532D          

 30 29  0  0  1  0            999 V2000
   14.2911   -3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0056   -3.1591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5766   -3.1591    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8622   -2.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1641   -3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9891   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0117   -2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7201   -3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4346   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4346   -2.3341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1491   -3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4380   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1525   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5814   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2959   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0104   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4394   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1538   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8683   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2972   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2972   -0.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
  8  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
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  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  2  0  0  0  0
  7 29  1  0  0  0  0
  2  7  1  1  0  0  0
M  CHG  2   3   1  10  -1
M  END
> <DATABASE_ID>
HMDB0013337

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h10-11,23H,5-9,12-22H2,1-4H3/b11-10-/t23-/m0/s1

> <INCHI_KEY>
HOAMADDCQBUDDY-JCKUYFFHSA-N

> <FORMULA>
C25H47NO4

> <MOLECULAR_WEIGHT>
425.654

> <EXACT_MASS>
425.350508997

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.75402169895598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(11Z)-octadec-11-enoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.5607635275282545

> <ALOGPS_LOGS>
-7.87

> <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>
147.39530000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(11Z)-octadec-11-enoyloxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013338
     RDKit          3D
11Z-Octadecenylcarnitine
 77 76  0  0  0  0  0  0  0  0999 V2000
   10.6651    1.5254   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1976    1.7385   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4448    2.1589    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455    1.1175    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9991   -0.2159    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185   -0.1609    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226   -1.4986    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -1.7898   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659   -0.8127   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -0.6929   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -0.2365   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -0.0583   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -1.3358   -1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -1.1451   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -0.6957   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -0.5033   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828    0.5270   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704    0.5995   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0496    1.4251   -1.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   -0.1904   -0.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7434   -0.0774   -0.4942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2249   -1.4018   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6386   -1.6222   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2890   -2.3372   -0.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3786   -1.0879   -2.2296 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.0870    0.2034    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4044    0.4766    1.3207 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.9868   -0.5476    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2803    1.6509    2.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3495    0.8887    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1723    1.2582   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0875    2.4793    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8738    0.7369    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7380    0.8546   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    2.5638   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9328    3.0932    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3917    2.3223    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756    1.0501    2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278    1.5132    2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165   -0.6832    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1399   -0.8908    2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145    0.0804    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    0.6585    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667   -2.3239    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505   -2.8123   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469    0.1463   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8753   -1.2779   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -1.6268   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    0.0963   -2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661   -0.9558    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138    0.7253   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    0.7285   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    0.2018    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -1.7005   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -2.1559   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -0.4713   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -2.1288   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    0.2444    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497   -1.4777    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -1.4641   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651   -0.1342    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398    1.5206   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    0.3369   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9213    0.7011   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7563   -2.2519   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7380   -1.5520   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7689   -0.7305    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3596    0.9820    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3776   -1.4848    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8534   -0.2558    3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0523   -0.7022    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2750    2.0216    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6417    2.4158    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7012    1.2452    3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9429    1.1551   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8383    1.8521    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2412    0.1957    0.2894 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  2  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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 21 64  1  6
 22 65  1  0
 22 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 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
M  CHG  2  25  -1  27   1
M  END

HEADER    PROTEIN                                 19-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-19         0                                  
HETATM    1  C   UNK     0      26.677  -6.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.010  -5.897   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      25.343  -5.897   0.000  0.00  0.00           N+1
HETATM    4  C   UNK     0      24.009  -5.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.573  -7.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.113  -4.563   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      28.022  -4.075   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      29.344  -6.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.678  -5.897   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      30.678  -4.357   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0      32.012  -6.667   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.016  -3.305   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.349  -4.075   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.683  -3.305   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.017  -4.075   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.350  -3.305   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.684  -4.075   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.018  -3.305   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.351  -3.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.685  -4.075   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.019  -3.305   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.352  -4.075   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.686  -3.305   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.020  -4.075   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.354  -3.305   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.687  -4.075   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.021  -3.305   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.355  -4.075   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.688  -3.305   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      26.688  -1.765   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    8    7                                                  
CONECT    3    1    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7   29    2                                                       
CONECT    8    2    9                                                       
CONECT    9   10   11    8                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   13                                                            
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30    7                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0013337
HETATM    1  C1  UNL     1       8.369   0.766  -3.074  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.800   0.457  -1.671  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.404  -0.796  -1.183  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.090  -1.327   0.132  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.751  -1.804   0.456  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.634  -0.844   0.343  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.369  -1.445   0.833  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.711  -0.933   1.839  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.119   0.233   2.567  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.158   1.370   2.555  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.873   1.961   1.255  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.242   1.373   0.096  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.826   0.960   0.190  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.515  -0.128   1.117  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.981  -0.483   1.120  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.837   0.672   1.527  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.297   0.371   1.554  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.862  -0.043   0.243  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.140  -0.102  -0.787  1.00  0.00           O  
HETATM   20  O2  UNL     1      -5.173  -0.383   0.056  1.00  0.00           O  
HETATM   21  C19 UNL     1      -5.712  -0.772  -1.153  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.319  -2.117  -1.248  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.368  -3.213  -0.955  1.00  0.00           C  
HETATM   24  O3  UNL     1      -4.173  -2.994  -0.652  1.00  0.00           O  
HETATM   25  O4  UNL     1      -5.798  -4.517  -1.013  1.00  0.00           O1-
HETATM   26  C22 UNL     1      -6.590   0.339  -1.662  1.00  0.00           C  
HETATM   27  N1  UNL     1      -7.679   0.723  -0.849  1.00  0.00           N1+
HETATM   28  C23 UNL     1      -8.139   2.026  -1.378  1.00  0.00           C  
HETATM   29  C24 UNL     1      -7.331   0.985   0.534  1.00  0.00           C  
HETATM   30  C25 UNL     1      -8.843  -0.142  -0.934  1.00  0.00           C  
HETATM   31  H1  UNL     1       9.450   0.540  -3.009  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.199   1.828  -3.326  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.913   0.098  -3.806  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.736   0.444  -1.800  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.093   1.355  -1.073  1.00  0.00           H  
HETATM   36  H6  UNL     1       9.542  -0.689  -1.242  1.00  0.00           H  
HETATM   37  H7  UNL     1       8.195  -1.632  -1.949  1.00  0.00           H  
HETATM   38  H8  UNL     1       8.416  -0.518   0.902  1.00  0.00           H  
HETATM   39  H9  UNL     1       8.852  -2.176   0.354  1.00  0.00           H  
HETATM   40  H10 UNL     1       6.739  -2.188   1.541  1.00  0.00           H  
HETATM   41  H11 UNL     1       6.469  -2.713  -0.173  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.406  -0.801  -0.801  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.855   0.166   0.593  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.997  -2.332   0.336  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.767  -1.442   2.195  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.337  -0.036   3.675  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.102   0.674   2.261  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.722   2.202   3.184  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.245   1.197   3.199  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.316   2.984   1.497  1.00  0.00           H  
HETATM   51  H21 UNL     1       3.844   2.466   0.838  1.00  0.00           H  
HETATM   52  H22 UNL     1       2.316   2.131  -0.802  1.00  0.00           H  
HETATM   53  H23 UNL     1       2.892   0.540  -0.324  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.447   0.671  -0.842  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.257   1.924   0.465  1.00  0.00           H  
HETATM   56  H26 UNL     1       0.856  -0.040   2.134  1.00  0.00           H  
HETATM   57  H27 UNL     1       0.989  -1.071   0.689  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.181  -0.903   0.132  1.00  0.00           H  
HETATM   59  H29 UNL     1      -1.099  -1.286   1.872  1.00  0.00           H  
HETATM   60  H30 UNL     1      -1.493   1.122   2.458  1.00  0.00           H  
HETATM   61  H31 UNL     1      -1.686   1.466   0.733  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.845   1.197   2.015  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.435  -0.521   2.233  1.00  0.00           H  
HETATM   64  H34 UNL     1      -4.852  -0.768  -1.893  1.00  0.00           H  
HETATM   65  H35 UNL     1      -7.280  -2.235  -0.714  1.00  0.00           H  
HETATM   66  H36 UNL     1      -6.594  -2.262  -2.338  1.00  0.00           H  
HETATM   67  H37 UNL     1      -5.934   1.232  -1.820  1.00  0.00           H  
HETATM   68  H38 UNL     1      -6.976   0.076  -2.668  1.00  0.00           H  
HETATM   69  H39 UNL     1      -7.251   2.695  -1.474  1.00  0.00           H  
HETATM   70  H40 UNL     1      -8.887   2.452  -0.682  1.00  0.00           H  
HETATM   71  H41 UNL     1      -8.570   1.837  -2.381  1.00  0.00           H  
HETATM   72  H42 UNL     1      -7.375   0.026   1.095  1.00  0.00           H  
HETATM   73  H43 UNL     1      -8.113   1.635   1.027  1.00  0.00           H  
HETATM   74  H44 UNL     1      -6.390   1.519   0.648  1.00  0.00           H  
HETATM   75  H45 UNL     1      -8.821  -0.787  -1.842  1.00  0.00           H  
HETATM   76  H46 UNL     1      -8.993  -0.722   0.003  1.00  0.00           H  
HETATM   77  H47 UNL     1      -9.802   0.447  -1.043  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    8   44
CONECT    8    9   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   26   64
CONECT   22   23   65   66
CONECT   23   24   24   25
CONECT   26   27   67   68
CONECT   27   28   29   30
CONECT   28   69   70   71
CONECT   29   72   73   74
CONECT   30   75   76   77
END

HMDB0013338
     RDKit          3D
11Z-Octadecenylcarnitine
 77 76  0  0  0  0  0  0  0  0999 V2000
   10.6651    1.5254   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1976    1.7385   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4448    2.1589    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455    1.1175    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9991   -0.2159    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185   -0.1609    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226   -1.4986    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -1.7898   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659   -0.8127   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -0.6929   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -0.2365   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -0.0583   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -1.3358   -1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -1.1451   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -0.6957   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -0.5033   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828    0.5270   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704    0.5995   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0496    1.4251   -1.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   -0.1904   -0.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7434   -0.0774   -0.4942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2249   -1.4018   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6386   -1.6222   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2890   -2.3372   -0.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3786   -1.0879   -2.2296 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.0870    0.2034    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4044    0.4766    1.3207 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.9868   -0.5476    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2803    1.6509    2.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3495    0.8887    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1723    1.2582   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0875    2.4793    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8738    0.7369    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7380    0.8546   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    2.5638   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9328    3.0932    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3917    2.3223    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756    1.0501    2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278    1.5132    2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165   -0.6832    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1399   -0.8908    2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145    0.0804    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    0.6585    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667   -2.3239    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505   -2.8123   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469    0.1463   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8753   -1.2779   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -1.6268   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    0.0963   -2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661   -0.9558    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138    0.7253   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    0.7285   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    0.2018    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -1.7005   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -2.1559   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -0.4713   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -2.1288   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    0.2444    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497   -1.4777    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -1.4641   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651   -0.1342    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398    1.5206   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    0.3369   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9213    0.7011   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7563   -2.2519   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7380   -1.5520   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7689   -0.7305    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3596    0.9820    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3776   -1.4848    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8534   -0.2558    3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0523   -0.7022    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2750    2.0216    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6417    2.4158    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7012    1.2452    3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9429    1.1551   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8383    1.8521    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2412    0.1957    0.2894 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  2  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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 21 64  1  6
 22 65  1  0
 22 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 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
M  CHG  2  25  -1  27   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3S)-3-[(11Z)-Octadec-11-enoyloxy]-4-(trimethylazaniumyl)butanoic acid	HMDB

Chemical Formula

C₂₅H₄₇NO₄

Average Molecular Weight

425.654

Monoisotopic Molecular Weight

425.350508997

IUPAC Name

(3S)-3-[(11Z)-octadec-11-enoyloxy]-4-(trimethylazaniumyl)butanoate

Traditional Name

(3S)-3-[(11Z)-octadec-11-enoyloxy]-4-(trimethylammonio)butanoate

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h10-11,23H,5-9,12-22H2,1-4H3/b11-10-/t23-/m0/s1

InChI Key

HOAMADDCQBUDDY-JCKUYFFHSA-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 salt
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Feces (PMID: 27624970)
Urine (PMID: 32966057)

Cellular substructure

Extracellular (HMDB: HMDB0013337)
Membrane (HMDB: HMDB0013337)

Source

Exogenous

Exogenous (HMDB: HMDB0013337)

Food

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)

Endogenous

Endogenous (HMDB: HMDB0013337)

Process

Not Available

Role

Not Available

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	5.4e-05 g/L	ALOGPS
logP	2	ALOGPS
logP	2.56	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.43 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	147.4 m³·mol⁻¹	ChemAxon
Polarizability	52.75 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]+	222.152	30932474
DeepCCS	[M-H]-	218.892	30932474
DeepCCS	[M-2H]-	253.142	30932474
DeepCCS	[M+Na]+	229.65	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.67 minutes	32390414
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	-0.38 minutes	32390414
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	-1.62 minutes	32390414
Predicted by Siyang on May 30, 2022	22.5241 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.85 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	57.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxyhexadecanoylcarnitine	CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C	3140.8	Standard polar	33892256
2-Hydroxyhexadecanoylcarnitine	CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C	2620.5	Standard non polar	33892256
2-Hydroxyhexadecanoylcarnitine	CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C	2889.9	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 - 2-Hydroxyhexadecanoylcarnitine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyhexadecanoylcarnitine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyhexadecanoylcarnitine 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 - 2-Hydroxyhexadecanoylcarnitine 10V, Positive-QTOF	splash10-057i-2226900000-f147392e4965ea75d0bc	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyhexadecanoylcarnitine 20V, Positive-QTOF	splash10-0006-3930000000-88ead31bcec3fbf14892	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyhexadecanoylcarnitine 40V, Positive-QTOF	splash10-006x-7970000000-f8339eb9ecb2414c2129	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyhexadecanoylcarnitine 10V, Positive-QTOF	splash10-004i-0000900000-c76c8c1a67e6b24de5c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyhexadecanoylcarnitine 20V, Positive-QTOF	splash10-002r-9000500000-4902a8769b2895518a15	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyhexadecanoylcarnitine 40V, Positive-QTOF	splash10-000i-9000000000-e9262cbaff8cb4ad0ba6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Feces	Detected and Quantified	0.26 +/- 0.14 nmol/g wet feces	Adult (>18 years old)	Both	Normal	27624970	details
Feces	Detected and Quantified	0.24 +/- 0.1 nmol/g wet feces	Adult (>18 years old)	Both	Normal	27624970	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

FDB029400

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156908019

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Hydroxyhexadecanoylcarnitine (HMDB0013337)

MOL for HMDB0013337 (2-Hydroxyhexadecanoylcarnitine)

3D MOL for HMDB0013337 (2-Hydroxyhexadecanoylcarnitine)

3D SDF for HMDB0013337 (2-Hydroxyhexadecanoylcarnitine)

3D-SDF for HMDB0013337 (2-Hydroxyhexadecanoylcarnitine)

PDB for HMDB0013337 (2-Hydroxyhexadecanoylcarnitine)

3D PDB for HMDB0013337 (2-Hydroxyhexadecanoylcarnitine)

SMILES for HMDB0013337 (2-Hydroxyhexadecanoylcarnitine)

INCHI for HMDB0013337 (2-Hydroxyhexadecanoylcarnitine)

Structure for HMDB0013337 (2-Hydroxyhexadecanoylcarnitine)

3D Structure for HMDB0013337 (2-Hydroxyhexadecanoylcarnitine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra