Hmdb loader

Showing metabocard for Lignoceroylcarnitine (HMDB0240665)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-06-05 21:28:22 UTC
Update Date2022-03-07 03:18:20 UTC
HMDB IDHMDB0240665
Secondary Accession NumbersNone
Metabolite Identification
Common NameLignoceroylcarnitine
DescriptionLignoceroylcarnitine 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
Data?1614299116
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240665 (Lignoceroylcarnitine)

  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
Download

3D MOL for HMDB0240665 (Lignoceroylcarnitine)

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
Download

3D SDF for HMDB0240665 (Lignoceroylcarnitine)

  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

$$$$
Download

3D-SDF for HMDB0240665 (Lignoceroylcarnitine)

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
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  -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
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 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
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  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
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 17 70  1  0
 17 71  1  0
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 19 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  0
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 22 80  1  0
 22 81  1  0
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 27 84  1  6
 28 85  1  0
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 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
Download

PDB for HMDB0240665 (Lignoceroylcarnitine)

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
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3D PDB for HMDB0240665 (Lignoceroylcarnitine)

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
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SMILES for HMDB0240665 (Lignoceroylcarnitine)

CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
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INCHI for HMDB0240665 (Lignoceroylcarnitine)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Lignoceroyl carnitineHMDB
Tetracosanoyl carnitineHMDB
TetracosanoylcarnitineHMDB
LignoceroylcarnitineHMDB
Chemical FormulaC31H62NO4
Average Molecular Weight512.839
Monoisotopic Molecular Weight512.467335901
IUPAC Name(3R)-3-(tetracosanoyloxy)-4-(trimethylazaniumyl)butanoate
Traditional Name(3R)-3-(tetracosanoyloxy)-4-(trimethylammonio)butanoate
CAS Registry Number123359-35-3
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 KeyYDUFZFUYBBPVLJ-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentAcyl 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lignoceroylcarnitine 10V, Positive-QTOFsplash10-03di-0000090000-988465b019025be3052d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lignoceroylcarnitine 20V, Positive-QTOFsplash10-01p9-9000050000-5a7406a025427fe035b62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lignoceroylcarnitine 40V, Positive-QTOFsplash10-000i-9000000000-e9262cbaff8cb4ad0ba62021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound145720495
PDB IDNot Available
ChEBI ID165601
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. 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 ]