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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-06-05 21:28:22 UTC

Update Date

2022-03-07 03:18:20 UTC

HMDB ID

HMDB0240665

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lignoceroylcarnitine

Description

Lignoceroylcarnitine belongs to the class of organic compounds known as acylcarnitines. Acylcarnitines are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Acylcarnitines are useful in the diagnosis of genetic disorders such as fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency disorders (PMID: 12385891 ). Lignoceroylcarnitine has been identified in blood (PMID: 24837145 ).

Structure

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


  Mrv1652306052023192D          

 36 35  0  0  0  0            999 V2000
   -4.6286   -0.1992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6286    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427    1.0356    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.0609    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427    1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1958    1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344   -0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344   -1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -1.8607    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.0485   -1.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -0.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002    0.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5166   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2311   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9456   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6600   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3745   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0890   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8034   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5179   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2324   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 36  1  0  0  0  0
 12 36  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
  1 11  1  0  0  0  0
M  CHG  2   3   1   9  -1
M  END

HMDB0240665
     RDKit          3D
Lignoceroylcarnitine
 98 97  0  0  0  0  0  0  0  0999 V2000
    9.9537   -2.3512   -3.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4848   -3.0551   -2.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8041   -2.2225   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5797   -1.1448   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394   -0.0017   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9024    0.8018   -1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0800    1.3684   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9169    2.1998   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    2.7263   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    1.6578    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    0.8122   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -0.2685    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030    0.2562    1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    1.1220    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.6900    2.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313    0.6480    3.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.2220    2.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    0.5808    2.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589    1.2977    3.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227    0.4460    4.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -0.5942    3.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493   -0.3000    2.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433    0.2993    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2486    0.4606    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9365    1.4446    1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7628   -0.4582    0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1640   -0.2725   -0.4001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8257   -1.4582    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2460   -1.6577    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0323   -0.7779   -0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8574   -2.9029    0.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9753   -0.3253   -1.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0044   -0.1298   -2.7935 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.3064    0.1948   -4.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8017   -1.2857   -3.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8866    0.9898   -2.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8295   -3.0572   -4.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -1.4402   -3.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781   -2.2154   -3.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7718   -3.8833   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3695   -3.5992   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4001   -2.9283   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -1.7916   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5215   -1.6080   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545   -0.7836    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7571   -0.3099   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6210    0.7460   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2337    0.1304   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2830    1.5878   -2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7270    2.0306   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    0.5300   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967    1.5904   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    3.1056   -1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804    3.3012   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600    3.4545    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471    2.1853    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641    1.0511    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    1.4143   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    0.2702   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -0.9275    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   -0.8509    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421    0.8464    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -0.6387    2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    0.5771    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    2.0122    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    2.3366    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797    2.3342    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -0.0500    3.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    1.1130    4.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -0.9931    3.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515   -0.6870    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    1.3154    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010   -0.1670    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    2.0339    2.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    1.9634    3.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    0.0286    4.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499    1.1637    4.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -1.3680    3.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555   -1.2666    4.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -1.2770    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368    0.3160    3.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194    1.2424    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601   -0.4622    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4900    0.6375    0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3303   -2.4233   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5077   -1.5090    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4870   -3.3323   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0553    0.3017   -2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5606   -1.3773   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5614    0.9709   -3.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7955   -0.7563   -4.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0922    0.4187   -4.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4700   -2.2141   -2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7395   -1.5116   -4.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9034   -1.1002   -2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9063    0.7533   -2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5288    1.8432   -3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8569    1.3549   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  0
 17 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  0
 23 83  1  0
 27 84  1  6
 28 85  1  0
 28 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 34 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 36 98  1  0
M  CHG  1  33   1
M  END


  Mrv1652306052023192D          

 36 35  0  0  0  0            999 V2000
   -4.6286   -0.1992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6286    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427    1.0356    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.0609    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427    1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1958    1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344   -0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344   -1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -1.8607    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.0485   -1.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -0.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002    0.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5166   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2311   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9456   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6600   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3745   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0890   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8034   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5179   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2324   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 36  1  0  0  0  0
 12 36  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
  1 11  1  0  0  0  0
M  CHG  2   3   1   9  -1
M  END
> <DATABASE_ID>
HMDB0240665

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H61NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h29H,5-28H2,1-4H3/t29-/m1/s1

> <INCHI_KEY>
YDUFZFUYBBPVLJ-GDLZYMKVSA-N

> <FORMULA>
C31H61NO4

> <MOLECULAR_WEIGHT>
511.832

> <EXACT_MASS>
511.460059448

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
67.45733380464829

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-(tetracosanoyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
5.590097174194922

> <ALOGPS_LOGS>
-7.84

> <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>
173.88470000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.25e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(tetracosanoyloxy)-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240665
     RDKit          3D
Lignoceroylcarnitine
 98 97  0  0  0  0  0  0  0  0999 V2000
    9.9537   -2.3512   -3.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4848   -3.0551   -2.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8041   -2.2225   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5797   -1.1448   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394   -0.0017   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9024    0.8018   -1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0800    1.3684   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9169    2.1998   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    2.7263   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    1.6578    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    0.8122   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -0.2685    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030    0.2562    1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    1.1220    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.6900    2.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313    0.6480    3.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.2220    2.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9493   -0.3000    2.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433    0.2993    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2486    0.4606    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9365    1.4446    1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7628   -0.4582    0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1640   -0.2725   -0.4001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8257   -1.4582    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2460   -1.6577    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0323   -0.7779   -0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8574   -2.9029    0.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0044   -0.1298   -2.7935 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.3064    0.1948   -4.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8017   -1.2857   -3.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8866    0.9898   -2.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0781   -2.2154   -3.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7718   -3.8833   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3695   -3.5992   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8846   -1.7916   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5215   -1.6080   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545   -0.7836    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7571   -0.3099   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6210    0.7460   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2337    0.1304   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2830    1.5878   -2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7270    2.0306   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    0.5300   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967    1.5904   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    3.1056   -1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804    3.3012   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600    3.4545    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471    2.1853    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641    1.0511    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    1.4143   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    0.2702   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -0.9275    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   -0.8509    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421    0.8464    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -0.6387    2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    0.5771    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    2.0122    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    2.3366    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797    2.3342    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -0.0500    3.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    1.1130    4.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -0.9931    3.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515   -0.6870    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    1.3154    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010   -0.1670    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    2.0339    2.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    1.9634    3.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    0.0286    4.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499    1.1637    4.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -1.3680    3.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555   -1.2666    4.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -1.2770    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368    0.3160    3.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194    1.2424    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601   -0.4622    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4900    0.6375    0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3303   -2.4233   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5077   -1.5090    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4870   -3.3323   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0553    0.3017   -2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5606   -1.3773   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5614    0.9709   -3.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7955   -0.7563   -4.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0922    0.4187   -4.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4700   -2.2141   -2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7395   -1.5116   -4.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9034   -1.1002   -2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9063    0.7533   -2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5288    1.8432   -3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8569    1.3549   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  0
 17 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  0
 23 83  1  0
 27 84  1  6
 28 85  1  0
 28 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 34 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 36 98  1  0
M  CHG  1  33   1
M  END

HEADER    PROTEIN                                 05-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-20         0                                  
HETATM    1  C   UNK     0      -8.640  -0.372   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.640   1.167   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -9.973   1.933   0.000  0.00  0.00           N+1
HETATM    4  C   UNK     0     -11.314   1.163   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.973   3.473   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.566   2.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.958  -1.163   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.958  -2.702   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.625  -3.473   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0     -11.291  -3.473   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -7.308  -1.142   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.974   1.167   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.030  -0.372   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.696  -1.142   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.364  -1.142   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.363  -0.372   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.697  -0.372   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.029  -1.142   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.031  -1.142   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.695  -0.372   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.365  -0.372   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.362  -1.142   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.698  -1.142   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.028  -0.372   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.032  -0.372   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.694  -1.142   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.366  -1.142   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.639  -0.372   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.699  -0.372   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.973  -1.142   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.033  -1.142   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.307  -0.372   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.367  -0.372   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.640  -1.142   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.700  -1.142   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.974  -0.372   0.000  0.00  0.00           C+0
CONECT    1    2    7   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11   36    1                                                       
CONECT   12   36                                                            
CONECT   13   14   15                                                       
CONECT   14   13   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32   36                                                       
CONECT   35   33                                                            
CONECT   36   11   12   34                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

COMPND    HMDB0240665
HETATM    1  C1  UNL     1       9.954  -2.351  -3.401  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.485  -3.055  -2.201  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.804  -2.222  -1.187  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.580  -1.145  -0.553  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.039  -0.002  -1.381  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.902   0.802  -1.983  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.080   1.368  -0.826  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.917   2.200  -1.341  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.157   2.726  -0.163  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.595   1.658   0.725  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.642   0.812  -0.088  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.057  -0.269   0.783  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.303   0.256   1.962  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.175   1.122   1.497  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.367   1.690   2.641  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.731   0.648   3.503  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.221  -0.222   2.721  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.343   0.581   2.095  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.159   1.298   3.132  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.823   0.446   4.125  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.732  -0.594   3.656  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.949  -0.300   2.901  1.00  0.00           C  
HETATM   23  C23 UNL     1      -4.843   0.299   1.548  1.00  0.00           C  
HETATM   24  C24 UNL     1      -6.249   0.461   0.996  1.00  0.00           C  
HETATM   25  O1  UNL     1      -6.937   1.445   1.337  1.00  0.00           O  
HETATM   26  O2  UNL     1      -6.763  -0.458   0.134  1.00  0.00           O  
HETATM   27  C25 UNL     1      -8.164  -0.272  -0.400  1.00  0.00           C  
HETATM   28  C26 UNL     1      -8.826  -1.458   0.247  1.00  0.00           C  
HETATM   29  C27 UNL     1     -10.246  -1.658   0.094  1.00  0.00           C  
HETATM   30  O3  UNL     1     -11.032  -0.778  -0.289  1.00  0.00           O  
HETATM   31  O4  UNL     1     -10.857  -2.903   0.375  1.00  0.00           O  
HETATM   32  C28 UNL     1      -7.975  -0.325  -1.870  1.00  0.00           C  
HETATM   33  N1  UNL     1      -9.004  -0.130  -2.794  1.00  0.00           N1+
HETATM   34  C29 UNL     1      -8.306   0.195  -4.096  1.00  0.00           C  
HETATM   35  C30 UNL     1      -9.802  -1.286  -3.145  1.00  0.00           C  
HETATM   36  C31 UNL     1      -9.887   0.990  -2.575  1.00  0.00           C  
HETATM   37  H1  UNL     1       9.829  -3.057  -4.290  1.00  0.00           H  
HETATM   38  H2  UNL     1       9.435  -1.440  -3.695  1.00  0.00           H  
HETATM   39  H3  UNL     1      11.078  -2.215  -3.377  1.00  0.00           H  
HETATM   40  H4  UNL     1       8.772  -3.883  -2.534  1.00  0.00           H  
HETATM   41  H5  UNL     1      10.370  -3.599  -1.748  1.00  0.00           H  
HETATM   42  H6  UNL     1       8.400  -2.928  -0.391  1.00  0.00           H  
HETATM   43  H7  UNL     1       7.885  -1.792  -1.714  1.00  0.00           H  
HETATM   44  H8  UNL     1      10.521  -1.608  -0.114  1.00  0.00           H  
HETATM   45  H9  UNL     1       9.054  -0.784   0.392  1.00  0.00           H  
HETATM   46  H10 UNL     1      10.757  -0.310  -2.135  1.00  0.00           H  
HETATM   47  H11 UNL     1      10.621   0.746  -0.742  1.00  0.00           H  
HETATM   48  H12 UNL     1       8.234   0.130  -2.515  1.00  0.00           H  
HETATM   49  H13 UNL     1       9.283   1.588  -2.654  1.00  0.00           H  
HETATM   50  H14 UNL     1       8.727   2.031  -0.248  1.00  0.00           H  
HETATM   51  H15 UNL     1       7.652   0.530  -0.274  1.00  0.00           H  
HETATM   52  H16 UNL     1       6.297   1.590  -1.996  1.00  0.00           H  
HETATM   53  H17 UNL     1       7.322   3.106  -1.877  1.00  0.00           H  
HETATM   54  H18 UNL     1       5.280   3.301  -0.569  1.00  0.00           H  
HETATM   55  H19 UNL     1       6.760   3.455   0.420  1.00  0.00           H  
HETATM   56  H20 UNL     1       5.047   2.185   1.549  1.00  0.00           H  
HETATM   57  H21 UNL     1       6.364   1.051   1.216  1.00  0.00           H  
HETATM   58  H22 UNL     1       3.879   1.414  -0.601  1.00  0.00           H  
HETATM   59  H23 UNL     1       5.255   0.270  -0.864  1.00  0.00           H  
HETATM   60  H24 UNL     1       4.910  -0.927   1.076  1.00  0.00           H  
HETATM   61  H25 UNL     1       3.353  -0.851   0.127  1.00  0.00           H  
HETATM   62  H26 UNL     1       3.942   0.846   2.630  1.00  0.00           H  
HETATM   63  H27 UNL     1       2.910  -0.639   2.511  1.00  0.00           H  
HETATM   64  H28 UNL     1       1.521   0.577   0.812  1.00  0.00           H  
HETATM   65  H29 UNL     1       2.627   2.012   0.978  1.00  0.00           H  
HETATM   66  H30 UNL     1       2.023   2.337   3.268  1.00  0.00           H  
HETATM   67  H31 UNL     1       0.580   2.334   2.199  1.00  0.00           H  
HETATM   68  H32 UNL     1       1.529  -0.050   3.887  1.00  0.00           H  
HETATM   69  H33 UNL     1       0.303   1.113   4.394  1.00  0.00           H  
HETATM   70  H34 UNL     1      -0.661  -0.993   3.368  1.00  0.00           H  
HETATM   71  H35 UNL     1       0.352  -0.687   1.893  1.00  0.00           H  
HETATM   72  H36 UNL     1      -0.974   1.315   1.376  1.00  0.00           H  
HETATM   73  H37 UNL     1      -2.001  -0.167   1.600  1.00  0.00           H  
HETATM   74  H38 UNL     1      -2.810   2.034   2.676  1.00  0.00           H  
HETATM   75  H39 UNL     1      -1.414   1.963   3.735  1.00  0.00           H  
HETATM   76  H40 UNL     1      -2.016   0.029   4.813  1.00  0.00           H  
HETATM   77  H41 UNL     1      -3.350   1.164   4.858  1.00  0.00           H  
HETATM   78  H42 UNL     1      -3.144  -1.368   3.023  1.00  0.00           H  
HETATM   79  H43 UNL     1      -4.056  -1.267   4.537  1.00  0.00           H  
HETATM   80  H44 UNL     1      -5.519  -1.277   2.766  1.00  0.00           H  
HETATM   81  H45 UNL     1      -5.637   0.316   3.567  1.00  0.00           H  
HETATM   82  H46 UNL     1      -4.319   1.242   1.477  1.00  0.00           H  
HETATM   83  H47 UNL     1      -4.360  -0.462   0.866  1.00  0.00           H  
HETATM   84  H48 UNL     1      -8.490   0.638   0.056  1.00  0.00           H  
HETATM   85  H49 UNL     1      -8.330  -2.423  -0.135  1.00  0.00           H  
HETATM   86  H50 UNL     1      -8.508  -1.509   1.352  1.00  0.00           H  
HETATM   87  H51 UNL     1     -11.487  -3.332  -0.288  1.00  0.00           H  
HETATM   88  H52 UNL     1      -7.055   0.302  -2.157  1.00  0.00           H  
HETATM   89  H53 UNL     1      -7.561  -1.377  -2.076  1.00  0.00           H  
HETATM   90  H54 UNL     1      -7.561   0.971  -3.938  1.00  0.00           H  
HETATM   91  H55 UNL     1      -7.795  -0.756  -4.353  1.00  0.00           H  
HETATM   92  H56 UNL     1      -9.092   0.419  -4.826  1.00  0.00           H  
HETATM   93  H57 UNL     1      -9.470  -2.214  -2.613  1.00  0.00           H  
HETATM   94  H58 UNL     1      -9.740  -1.512  -4.232  1.00  0.00           H  
HETATM   95  H59 UNL     1     -10.903  -1.100  -2.978  1.00  0.00           H  
HETATM   96  H60 UNL     1     -10.906   0.753  -2.927  1.00  0.00           H  
HETATM   97  H61 UNL     1      -9.529   1.843  -3.181  1.00  0.00           H  
HETATM   98  H62 UNL     1      -9.857   1.355  -1.526  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   46   47
CONECT    6    7   48   49
CONECT    7    8   50   51
CONECT    8    9   52   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   60   61
CONECT   13   14   62   63
CONECT   14   15   64   65
CONECT   15   16   66   67
CONECT   16   17   68   69
CONECT   17   18   70   71
CONECT   18   19   72   73
CONECT   19   20   74   75
CONECT   20   21   76   77
CONECT   21   22   78   79
CONECT   22   23   80   81
CONECT   23   24   82   83
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   32   84
CONECT   28   29   85   86
CONECT   29   30   30   31
CONECT   31   87
CONECT   32   33   88   89
CONECT   33   34   35   36
CONECT   34   90   91   92
CONECT   35   93   94   95
CONECT   36   96   97   98
END

HMDB0240665
     RDKit          3D
Lignoceroylcarnitine
 98 97  0  0  0  0  0  0  0  0999 V2000
    9.9537   -2.3512   -3.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4848   -3.0551   -2.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8041   -2.2225   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5797   -1.1448   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394   -0.0017   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9024    0.8018   -1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0800    1.3684   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9169    2.1998   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    2.7263   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    1.6578    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    0.8122   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -0.2685    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030    0.2562    1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    1.1220    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.6900    2.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313    0.6480    3.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.2220    2.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    0.5808    2.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589    1.2977    3.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227    0.4460    4.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -0.5942    3.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493   -0.3000    2.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433    0.2993    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2486    0.4606    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9365    1.4446    1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7628   -0.4582    0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1640   -0.2725   -0.4001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8257   -1.4582    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2460   -1.6577    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0323   -0.7779   -0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8574   -2.9029    0.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9753   -0.3253   -1.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0044   -0.1298   -2.7935 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.3064    0.1948   -4.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8017   -1.2857   -3.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8866    0.9898   -2.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8295   -3.0572   -4.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -1.4402   -3.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781   -2.2154   -3.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7718   -3.8833   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3695   -3.5992   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4001   -2.9283   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -1.7916   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5215   -1.6080   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545   -0.7836    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7571   -0.3099   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6210    0.7460   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2337    0.1304   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2830    1.5878   -2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7270    2.0306   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    0.5300   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967    1.5904   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    3.1056   -1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804    3.3012   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600    3.4545    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471    2.1853    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641    1.0511    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4137    1.9634    3.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    0.0286    4.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  33   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lignoceroyl carnitine	HMDB
Tetracosanoyl carnitine	HMDB
Tetracosanoylcarnitine	HMDB
Lignoceroylcarnitine	HMDB

Chemical Formula

C₃₁H₆₂NO₄

Average Molecular Weight

512.839

Monoisotopic Molecular Weight

512.467335901

IUPAC Name

(3R)-3-(tetracosanoyloxy)-4-(trimethylazaniumyl)butanoate

Traditional Name

(3R)-3-(tetracosanoyloxy)-4-(trimethylammonio)butanoate

CAS Registry Number

123359-35-3

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C31H61NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h29H,5-28H2,1-4H3/p+1/t29-/m1/s1

InChI Key

YDUFZFUYBBPVLJ-GDLZYMKVSA-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

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.54	ALOGPS
logP	5.59	ChemAxon
logS	-7.8	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	28	ChemAxon
Refractivity	173.88 m³·mol⁻¹	ChemAxon
Polarizability	67.46 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	236.028	30932474
DeepCCS	[M-H]-	232.768	30932474
DeepCCS	[M-2H]-	267.531	30932474
DeepCCS	[M+Na]+	243.7	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lignoceroylcarnitine	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C	4168.1	Standard polar	33892256
Lignoceroylcarnitine	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C	3339.5	Standard non polar	33892256
Lignoceroylcarnitine	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C	3582.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lignoceroylcarnitine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O[Si](C)(C)C)C[N+](C)(C)C	3588.1	Semi standard non polar	33892256
Lignoceroylcarnitine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)C[N+](C)(C)C	3851.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignoceroylcarnitine 10V, Positive-QTOF	splash10-03di-0000090000-988465b019025be3052d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignoceroylcarnitine 20V, Positive-QTOF	splash10-01p9-9000050000-5a7406a025427fe035b6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignoceroylcarnitine 40V, Positive-QTOF	splash10-000i-9000000000-e9262cbaff8cb4ad0ba6	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24837145	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720495

PDB ID

Not Available

ChEBI ID

165601

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

Okun JG, Kolker S, Schulze A, Kohlmuller D, Olgemoller K, Lindner M, Hoffmann GF, Wanders RJ, Mayatepek E: A method for quantitative acylcarnitine profiling in human skin fibroblasts using unlabelled palmitic acid: diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of MCAD deficiency. Biochim Biophys Acta. 2002 Oct 10;1584(2-3):91-8. [PubMed:12385891 ]
Zhang X, Zhang C, Chen L, Han X, Ji L: Human serum acylcarnitine profiles in different glucose tolerance states. Diabetes Res Clin Pract. 2014 Jun;104(3):376-82. doi: 10.1016/j.diabres.2014.04.013. Epub 2014 Apr 28. [PubMed:24837145 ]

Showing metabocard for Lignoceroylcarnitine (HMDB0240665)

MOL for HMDB0240665 (Lignoceroylcarnitine)

3D MOL for HMDB0240665 (Lignoceroylcarnitine)

3D SDF for HMDB0240665 (Lignoceroylcarnitine)

3D-SDF for HMDB0240665 (Lignoceroylcarnitine)

PDB for HMDB0240665 (Lignoceroylcarnitine)

3D PDB for HMDB0240665 (Lignoceroylcarnitine)

SMILES for HMDB0240665 (Lignoceroylcarnitine)

INCHI for HMDB0240665 (Lignoceroylcarnitine)

Structure for HMDB0240665 (Lignoceroylcarnitine)

3D Structure for HMDB0240665 (Lignoceroylcarnitine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra