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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-05-23 10:14:02 UTC

Update Date

2022-03-07 02:49:31 UTC

HMDB ID

HMDB0006461

Secondary Accession Numbers

HMDB06461

Metabolite Identification

Common Name

Linoelaidylcarnitine

Description

Linoelaidylcarnitine is an acylcarnitine. Numerous disorders have been described that lead to disturbances in energy production and in intermediary metabolism in the organism which are characterized by the production and excretion of unusual acylcarnitines. A mutation in the gene coding for carnitine-acylcarnitine translocase or the OCTN2 transporter aetiologically causes a carnitine deficiency that results in poor intestinal absorption of dietary L-carnitine, its impaired reabsorption by the kidney and, consequently, increased urinary loss of L-carnitine. Determination of the qualitative pattern of acylcarnitines can be of diagnostic and therapeutic importance. The betaine structure of carnitine requires special analytical procedures for recording. The ionic nature of L-carnitine causes a high water solubility which decreases with the increasing chain length of the ester group in the acylcarnitines. Therefore, the distribution of L-carnitine and acylcarnitines in various organs is defined by their function and their physicochemical properties as well. High-performance liquid chromatography (HPLC) permits screening for free and total carnitine, as well as complete quantitative acylcarnitine determination, including the long-chain acylcarnitine profile (PMID: 17508264 , Monatshefte fuer Chemie (2005), 136(8), 1279-1291., Int J Mass Spectrom. 1999;188:39-52.).

Structure

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


  Mrv1652302252120512D          

 30 29  0  0  0  0            999 V2000
 9996.171010001.9781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.885210001.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.171010002.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.463110001.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.599410001.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.456910003.2132    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 9995.463110000.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.313510001.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.599410002.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.738610002.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.456910004.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.603510003.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.179210000.3165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9994.750910000.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.027710001.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.741810001.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.455810001.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.169910001.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.884110001.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.597610001.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.313510001.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.027310001.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.743010001.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.456810001.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.170510001.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.884310001.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.600010001.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.313810001.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.027610001.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.741310001.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  2   6   1  13  -1
M  END

HMDB0006461
     RDKit          3D
Linoelaidylcarnitine
 76 75  0  0  0  0  0  0  0  0999 V2000
   10.5279    0.0873    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107   -0.9326    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149   -0.7425   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125   -1.7431   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126   -1.6846   -1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588   -0.4981   -2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743    0.4530   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720    1.6292   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555    1.6428   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    0.7528    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    0.7390    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    1.7585    1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986    1.5548    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645    0.2408    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    0.1379    1.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    1.1826    2.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506    1.2492    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612    0.0374    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349   -0.9474    1.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917   -0.1106    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895   -1.2688   -0.0910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2419   -1.9365   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230   -1.1425   -2.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4799   -1.2748   -3.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849   -0.2446   -3.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9836   -1.1682    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9000   -0.2643   -0.2091 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.4207    0.9710   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8639   -0.8838   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7717    0.1581    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1491    0.0055   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1224    1.1082    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1426   -0.0684    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8589   -1.9378    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -0.7436    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2892    0.2735   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2850   -0.9727   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644   -1.6596    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054   -2.7981   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423   -2.5877   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2347   -1.8034   -2.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359   -0.3924   -2.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059    0.4162   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    2.5359   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    1.5940   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.4861   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840   -0.0426    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -0.3018    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    0.8554    2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    1.8322    2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    2.7929    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    1.4765   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    2.4109    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869    0.1539   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779   -0.5714    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.2628    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -0.8693    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    2.2004    2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996    0.9435    3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176    2.1312    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    1.4608    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265   -1.9741    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   -2.1834   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7146   -2.9359   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643    0.7479   -2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9740   -1.0573    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4427   -2.2033    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1799    1.8076   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    1.3688   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3740    0.8803   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8186   -1.1463   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1033   -0.2322   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4190   -1.8625   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2602    1.1170    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1346    0.3432    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5458   -0.6129    1.1051 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  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
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
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 14 54  1  0
 14 55  1  0
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 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 21 62  1  1
 22 63  1  0
 22 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  CHG  1  27   1
M  END


  Mrv1652302252120512D          

 30 29  0  0  0  0            999 V2000
 9996.171010001.9781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.885210001.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.171010002.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.463110001.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.599410001.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.456910003.2132    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 9995.463110000.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.313510001.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.599410002.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.738610002.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.456910004.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.603510003.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.179210000.3165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9994.750910000.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.027710001.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.741810001.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.455810001.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.169910001.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.884110001.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.597610001.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.313510001.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.027310001.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.743010001.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.456810001.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.170510001.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.884310001.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.600010001.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.313810001.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.027610001.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.741310001.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  2   6   1  13  -1
M  END
> <DATABASE_ID>
HMDB0006461

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C\C\C=C\CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H45NO4/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/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9+,13-12+/t23-/m1/s1

> <INCHI_KEY>
MJLXQSQYKZWZCB-AKNKGCNLSA-N

> <FORMULA>
C25H45NO4

> <MOLECULAR_WEIGHT>
423.638

> <EXACT_MASS>
423.334858933

$$$$

HMDB0006461
     RDKit          3D
Linoelaidylcarnitine
 76 75  0  0  0  0  0  0  0  0999 V2000
   10.5279    0.0873    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107   -0.9326    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149   -0.7425   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125   -1.7431   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126   -1.6846   -1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588   -0.4981   -2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743    0.4530   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720    1.6292   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555    1.6428   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    0.7528    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    0.7390    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    1.7585    1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986    1.5548    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645    0.2408    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    0.1379    1.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    1.1826    2.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506    1.2492    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612    0.0374    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349   -0.9474    1.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917   -0.1106    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895   -1.2688   -0.0910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2419   -1.9365   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230   -1.1425   -2.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4799   -1.2748   -3.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849   -0.2446   -3.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9836   -1.1682    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9000   -0.2643   -0.2091 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.4207    0.9710   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8639   -0.8838   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7717    0.1581    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1491    0.0055   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1224    1.1082    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1426   -0.0684    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8589   -1.9378    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -0.7436    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2892    0.2735   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2850   -0.9727   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644   -1.6596    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054   -2.7981   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423   -2.5877   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2347   -1.8034   -2.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359   -0.3924   -2.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059    0.4162   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    2.5359   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    1.5940   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.4861   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840   -0.0426    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -0.3018    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    0.8554    2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    1.8322    2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    2.7929    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    1.4765   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    2.4109    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869    0.1539   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779   -0.5714    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.2628    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -0.8693    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    2.2004    2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996    0.9435    3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176    2.1312    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    1.4608    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265   -1.9741    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   -2.1834   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7146   -2.9359   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643    0.7479   -2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9740   -1.0573    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4427   -2.2033    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1799    1.8076   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    1.3688   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3740    0.8803   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8186   -1.1463   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1033   -0.2322   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4190   -1.8625   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2602    1.1170    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1346    0.3432    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5458   -0.6129    1.1051 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  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
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 21 62  1  1
 22 63  1  0
 22 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  CHG  1  27   1
M  END

HEADER    PROTEIN                                 25-FEB-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-21         0                                  
HETATM    1  C   UNK     0    8659.5198670.359   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8660.8528669.587   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8659.5198671.898   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8658.1988669.568   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8662.1868670.359   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0    8658.1868672.665   0.000  0.00  0.00           N+1
HETATM    7  C   UNK     0    8658.1988668.029   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8663.5198669.587   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8662.1868671.898   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8656.8458671.894   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8658.1868674.205   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8656.5938673.585   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8659.5358667.257   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0    8656.8688667.257   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8664.8528670.359   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8666.1858669.587   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8667.5178670.359   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8668.8508669.587   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8670.1848670.359   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8671.5168669.587   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8672.8528670.359   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8674.1848669.587   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8675.5208670.359   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8676.8538669.587   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8678.1858670.359   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8679.5178669.587   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8680.8538670.359   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8682.1868669.587   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8683.5188670.359   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8684.8508669.587   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1    7                                                       
CONECT    5    2    8    9                                                  
CONECT    6    3   10   11   12                                             
CONECT    7    4   13   14                                                  
CONECT    8    5   15                                                       
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    7                                                            
CONECT   15    8   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                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0006461
HETATM    1  C1  UNL     1      10.528   0.087   0.593  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.411  -0.933   0.566  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.615  -0.742  -0.717  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.512  -1.743  -0.757  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.613  -1.685  -1.944  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.759  -0.498  -2.067  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.674   0.453  -1.161  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.772   1.629  -1.388  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.756   1.643  -0.279  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.715   0.753   0.672  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.734   0.739   1.762  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.665   1.759   1.647  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.699   1.555   0.538  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.064   0.241   0.681  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.848   0.138   1.945  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.888   1.183   2.137  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.951   1.249   1.106  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.761   0.037   0.973  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.535  -0.947   1.715  1.00  0.00           O  
HETATM   20  O2  UNL     1      -4.792  -0.111   0.062  1.00  0.00           O  
HETATM   21  C19 UNL     1      -5.590  -1.269  -0.091  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.242  -1.936  -1.367  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.423  -1.142  -2.597  1.00  0.00           C  
HETATM   24  O3  UNL     1      -6.480  -1.275  -3.255  1.00  0.00           O  
HETATM   25  O4  UNL     1      -4.485  -0.245  -3.081  1.00  0.00           O  
HETATM   26  C22 UNL     1      -6.984  -1.168   0.328  1.00  0.00           C  
HETATM   27  N1  UNL     1      -7.900  -0.264  -0.209  1.00  0.00           N1+
HETATM   28  C23 UNL     1      -7.421   0.971  -0.753  1.00  0.00           C  
HETATM   29  C24 UNL     1      -8.864  -0.884  -1.137  1.00  0.00           C  
HETATM   30  C25 UNL     1      -8.772   0.158   0.920  1.00  0.00           C  
HETATM   31  H1  UNL     1      11.149   0.006  -0.345  1.00  0.00           H  
HETATM   32  H2  UNL     1      10.122   1.108   0.609  1.00  0.00           H  
HETATM   33  H3  UNL     1      11.143  -0.068   1.491  1.00  0.00           H  
HETATM   34  H4  UNL     1       9.859  -1.938   0.603  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.766  -0.744   1.446  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.289   0.273  -0.835  1.00  0.00           H  
HETATM   37  H7  UNL     1       9.285  -0.973  -1.601  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.864  -1.660   0.166  1.00  0.00           H  
HETATM   39  H9  UNL     1       7.905  -2.798  -0.696  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.942  -2.588  -1.871  1.00  0.00           H  
HETATM   41  H11 UNL     1       7.235  -1.803  -2.895  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.136  -0.392  -2.994  1.00  0.00           H  
HETATM   43  H13 UNL     1       6.206   0.416  -0.247  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.385   2.536  -1.328  1.00  0.00           H  
HETATM   45  H15 UNL     1       4.281   1.594  -2.378  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.079   2.486  -0.306  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.484  -0.043   0.631  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.315  -0.302   1.809  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.296   0.855   2.733  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.157   1.832   2.642  1.00  0.00           H  
HETATM   51  H21 UNL     1       2.096   2.793   1.506  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.200   1.477  -0.431  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.008   2.411   0.495  1.00  0.00           H  
HETATM   54  H24 UNL     1      -0.687   0.154  -0.233  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.678  -0.571   0.646  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.112   0.263   2.787  1.00  0.00           H  
HETATM   57  H27 UNL     1      -1.280  -0.869   1.993  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.452   2.200   2.244  1.00  0.00           H  
HETATM   59  H29 UNL     1      -2.400   0.944   3.114  1.00  0.00           H  
HETATM   60  H30 UNL     1      -3.618   2.131   1.275  1.00  0.00           H  
HETATM   61  H31 UNL     1      -2.466   1.461   0.120  1.00  0.00           H  
HETATM   62  H32 UNL     1      -5.126  -1.974   0.707  1.00  0.00           H  
HETATM   63  H33 UNL     1      -4.135  -2.183  -1.335  1.00  0.00           H  
HETATM   64  H34 UNL     1      -5.715  -2.936  -1.495  1.00  0.00           H  
HETATM   65  H35 UNL     1      -4.564   0.748  -2.809  1.00  0.00           H  
HETATM   66  H36 UNL     1      -6.974  -1.057   1.461  1.00  0.00           H  
HETATM   67  H37 UNL     1      -7.443  -2.203   0.212  1.00  0.00           H  
HETATM   68  H38 UNL     1      -8.180   1.808  -0.610  1.00  0.00           H  
HETATM   69  H39 UNL     1      -6.513   1.369  -0.308  1.00  0.00           H  
HETATM   70  H40 UNL     1      -7.374   0.880  -1.859  1.00  0.00           H  
HETATM   71  H41 UNL     1      -9.819  -1.146  -0.638  1.00  0.00           H  
HETATM   72  H42 UNL     1      -9.103  -0.232  -1.975  1.00  0.00           H  
HETATM   73  H43 UNL     1      -8.419  -1.863  -1.417  1.00  0.00           H  
HETATM   74  H44 UNL     1      -9.260   1.117   0.658  1.00  0.00           H  
HETATM   75  H45 UNL     1      -8.135   0.343   1.805  1.00  0.00           H  
HETATM   76  H46 UNL     1      -9.546  -0.613   1.105  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    7   42
CONECT    7    8   43
CONECT    8    9   44   45
CONECT    9   10   10   46
CONECT   10   11   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   26   62
CONECT   22   23   63   64
CONECT   23   24   24   25
CONECT   25   65
CONECT   26   27   66   67
CONECT   27   28   29   30
CONECT   28   68   69   70
CONECT   29   71   72   73
CONECT   30   74   75   76
END

HMDB0006461
     RDKit          3D
Linoelaidylcarnitine
 76 75  0  0  0  0  0  0  0  0999 V2000
   10.5279    0.0873    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107   -0.9326    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149   -0.7425   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125   -1.7431   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126   -1.6846   -1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588   -0.4981   -2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743    0.4530   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720    1.6292   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555    1.6428   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    0.7528    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    0.7390    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    1.7585    1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986    1.5548    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645    0.2408    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    0.1379    1.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    1.1826    2.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506    1.2492    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612    0.0374    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349   -0.9474    1.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917   -0.1106    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895   -1.2688   -0.0910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2419   -1.9365   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230   -1.1425   -2.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4799   -1.2748   -3.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849   -0.2446   -3.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9836   -1.1682    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9000   -0.2643   -0.2091 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.4207    0.9710   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8639   -0.8838   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7717    0.1581    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1491    0.0055   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1224    1.1082    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1426   -0.0684    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8589   -1.9378    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -0.7436    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2892    0.2735   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2850   -0.9727   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644   -1.6596    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054   -2.7981   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423   -2.5877   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2347   -1.8034   -2.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359   -0.3924   -2.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059    0.4162   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    2.5359   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    1.5940   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.4861   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840   -0.0426    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -0.3018    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    0.8554    2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    1.8322    2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    2.7929    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    1.4765   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    2.4109    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869    0.1539   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779   -0.5714    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.2628    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -0.8693    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    2.2004    2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996    0.9435    3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176    2.1312    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    1.4608    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265   -1.9741    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   -2.1834   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7146   -2.9359   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643    0.7479   -2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9740   -1.0573    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4427   -2.2033    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1799    1.8076   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    1.3688   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3740    0.8803   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8186   -1.1463   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1033   -0.2322   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4190   -1.8625   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2602    1.1170    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1346    0.3432    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5458   -0.6129    1.1051 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  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
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 21 62  1  1
 22 63  1  0
 22 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  CHG  1  27   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₄₆NO₄

Average Molecular Weight

424.645

Monoisotopic Molecular Weight

424.342135385

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

85114-47-2

SMILES

CCCCC\C=C\C\C=C\CCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C25H45NO4/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/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/p+1/b10-9+,13-12+/t23-/m1/s1

InChI Key

MJLXQSQYKZWZCB-AKNKGCNLSA-O

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

Health effect

Cancer

Breast cancer (PMID: 35710135)

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

Circulatory system disorder

Cardiac disorder

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

Renal system and urinary system

Renal disorder

Renal cell carcinoma (PMID: 35710135)

Disposition

Biological location

Cell membrane (HMDB: HMDB0006461)

Cellular substructure

Organelle

Mitochondria

Mitochondria (HMDB: HMDB0006461)

peroxisome (PMID: 35710135)

Biofluid or Excreta

Blood (HMDB: HMDB0006461)
Urine (HMDB: HMDB0006461)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0006461)

Excreta

Biofluid or Excreta

Urine (PMID: 32340350)

Cell

All cells and tissues (PMID: 35710135)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006461)

Source

Endogenous

Endogenous (HMDB: HMDB0006461)

Animal

Animal (HMDB: HMDB0006461)

Exogenous

Food

Food (HMDB: HMDB0006461)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0006461)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0006461)

Cellular process

Cell signaling (HMDB: HMDB0006461)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0006461)

Disease pathway

Malonic Aciduria (HMDB: HMDB0006461)

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	8.6e-06 g/L	ALOGPS

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	217.933	30932474
DeepCCS	[M-H]-	215.575	30932474
DeepCCS	[M-2H]-	249.128	30932474
DeepCCS	[M+Na]+	225.296	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Linoelaidylcarnitine,1TMS,isomer #1	CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](CC(=O)O[Si](C)(C)C)C[N+](C)(C)C	2962.5	Semi standard non polar	33892256
Linoelaidylcarnitine,1TMS,isomer #1	CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](CC(=O)O[Si](C)(C)C)C[N+](C)(C)C	2883.4	Standard non polar	33892256
Linoelaidylcarnitine,1TMS,isomer #1	CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](CC(=O)O[Si](C)(C)C)C[N+](C)(C)C	3297.6	Standard polar	33892256
Linoelaidylcarnitine,1TBDMS,isomer #1	CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)C[N+](C)(C)C	3192.3	Semi standard non polar	33892256
Linoelaidylcarnitine,1TBDMS,isomer #1	CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)C[N+](C)(C)C	3067.9	Standard non polar	33892256
Linoelaidylcarnitine,1TBDMS,isomer #1	CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)C[N+](C)(C)C	3310.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Linoelaidylcarnitine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linoelaidylcarnitine 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 - Linoelaidylcarnitine 10V, Positive-QTOF	splash10-00di-0000900000-013b520638a6f6e841ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linoelaidylcarnitine 20V, Positive-QTOF	splash10-0079-9000500000-f8699786d83873f3e7b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linoelaidylcarnitine 40V, Positive-QTOF	splash10-000i-9000000000-e9262cbaff8cb4ad0ba6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria

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 and Quantified	0.020-0.110 uM	Adult (>18 years old)	Both	Normal	Molecular You	details
Urine	Detected and Quantified	0.0-0.01 umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	32340350	details
Urine	Detected and Quantified	0.0 (0.0-0.01) umol/mmol creatinine	Newborn (0-30 days old)	Female	Normal	32340350	details
Urine	Detected and Quantified	0.0 (0.0-0.01) umol/mmol creatinine	Newborn (0-30 days old)	Male	Normal	32340350	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.042 +/- 0.016 uM	Children (1-13 years old)	Both	Obesity	Metabolomics reve...	details
Blood	Detected and Quantified	0.043 +/- 0.016 uM	Children (1-13 years old)	Both	Obesity	Metabolomics reve...	details

Associated Disorders and Diseases

Disease References

Obesity
Simone Wahl, Christina Holzapfel, Zhonghao Yu, Michaela Breier, Ivan Kondofersky, Christiane Fuchs, Paula Singmann, Cornelia Prehn, Jerzy Adamski, Harald Grallert, Thomas Illig, Rui Wang-Sattler, Thomas Reinehr (2013). Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children. Metabolomics.

Associated OMIM IDs

601665 (Obesity)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59697171

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Pierre G, Macdonald A, Gray G, Hendriksz C, Preece MA, Chakrapani A: Prospective treatment in carnitine-acylcarnitine translocase deficiency. J Inherit Metab Dis. 2007 Oct;30(5):815. Epub 2007 May 12. [PubMed:17508264 ]
Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]

Showing metabocard for Linoelaidylcarnitine (HMDB0006461)

MOL for HMDB0006461 (Linoelaidylcarnitine)

3D MOL for HMDB0006461 (Linoelaidylcarnitine)

3D SDF for HMDB0006461 (Linoelaidylcarnitine)

3D-SDF for HMDB0006461 (Linoelaidylcarnitine)

PDB for HMDB0006461 (Linoelaidylcarnitine)

3D PDB for HMDB0006461 (Linoelaidylcarnitine)

SMILES for HMDB0006461 (Linoelaidylcarnitine)

INCHI for HMDB0006461 (Linoelaidylcarnitine)

Structure for HMDB0006461 (Linoelaidylcarnitine)

3D Structure for HMDB0006461 (Linoelaidylcarnitine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra