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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2007-05-23 12:54:59 UTC

Update Date

2021-09-14 15:43:22 UTC

HMDB ID

HMDB0006509

Secondary Accession Numbers

HMDB06509

Metabolite Identification

Common Name

Nervonyl carnitine

Description

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

Structure

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


  Mrv1652302252120512D          

 36 35  0  0  0  0            999 V2000
   -0.6443   -0.1992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6443    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    1.0354    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0761    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112    1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382   -1.8603    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0639   -1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6505   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3658   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0794   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7951   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6200   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3358   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0514   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7650   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4808   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1964   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9121   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6278   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3414   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -0.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844    0.6248    0.0000 O   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 10  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  1 35  1  0  0  0  0
M  CHG  2   3   1   9  -1
M  END

HMDB0006509
     RDKit          3D
Nervonyl carnitine
 96 95  0  0  0  0  0  0  0  0999 V2000
    9.8441    2.9519   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    2.3688   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3853    1.3968   -2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    0.7242   -2.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989   -0.1735   -1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1275    0.3349   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    1.4568   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608    1.2553   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028    0.8115   -1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -0.2641   -2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233   -1.2087   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -2.5201   -1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -3.7064   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -3.7854    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -2.9217    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -3.1859    2.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -2.2857    3.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -2.5076    3.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696   -1.5506    4.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -0.1234    3.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    0.4077    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967    0.3477    1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -0.9916    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716   -0.7691    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621   -1.7498    0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545    0.5018    0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0510    0.6527   -0.7384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6567    1.4666   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    0.7851   -2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386   -0.3122   -2.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    1.3957   -3.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0905    1.3669    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3475    1.6224   -0.5023 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.7265    0.9089   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4332    1.4343    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4096    3.0529   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5295    2.0888   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9948    3.3515   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9141    3.7203   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    3.2445   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115    2.0360   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2611    0.6828   -2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583    2.0182   -3.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3911    1.5107   -2.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2516    0.0867   -3.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091   -0.9702   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963   -0.8010   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995   -0.5714    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9583    0.3158    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    1.7791    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    2.3873   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    2.2976   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    0.6507    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406    1.4443   -2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -0.5181   -3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -0.7618   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -1.3124   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005   -2.3809   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -2.7412   -2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561   -4.5836   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -4.0038   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -4.8674    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -3.7179    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821   -3.2819    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -1.8569    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095   -4.2356    3.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569   -2.9934    3.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037   -1.2236    3.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -2.3114    4.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -3.5515    3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -2.4207    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -1.8795    4.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -1.7102    5.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.4904    4.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952    0.1439    4.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189    1.5045    2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -0.0082    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    0.8645    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    1.0023    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -1.6673    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -1.4567    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4313   -0.3373   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5192    1.7230   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    2.4607   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047    1.0271   -4.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6679    2.3252    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2755    0.6916    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8970    1.5734   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0822    0.0540   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7477    0.4450   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3375    1.8151   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6120    0.3726    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1904    2.0532    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4583    3.3691   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7814    3.6232   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1902    3.2444   -1.8957 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  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
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 27 82  1  6
 28 83  1  0
 28 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 34 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
 36 95  1  0
 36 96  1  0
M  CHG  1  33   1
M  END


  Mrv1652302252120512D          

 36 35  0  0  0  0            999 V2000
   -0.6443   -0.1992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6443    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    1.0354    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0761    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112    1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382   -1.8603    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0639   -1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6505   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3658   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0794   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7951   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6200   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3358   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0514   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7650   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4808   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1964   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9121   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6278   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3414   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -0.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844    0.6248    0.0000 O   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 10  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  1 35  1  0  0  0  0
M  CHG  2   3   1   9  -1
M  END
> <DATABASE_ID>
HMDB0006509

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H59NO4/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/h12-13,29H,5-11,14-28H2,1-4H3/b13-12-/t29-/m1/s1

> <INCHI_KEY>
QGIHQXKFCAACHN-BKAVPCLVSA-N

> <FORMULA>
C31H59NO4

> <MOLECULAR_WEIGHT>
509.816

> <EXACT_MASS>
509.444409384

$$$$

HMDB0006509
     RDKit          3D
Nervonyl carnitine
 96 95  0  0  0  0  0  0  0  0999 V2000
    9.8441    2.9519   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3853    1.3968   -2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    0.7242   -2.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989   -0.1735   -1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1823    1.4568   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608    1.2553   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2373   -0.9916    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8545    0.5018    0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2500   -1.3124   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1561   -4.5836   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -4.0038   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9037   -1.2236    3.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -2.3114    4.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -3.5515    3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -2.4207    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -1.8795    4.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6000   -0.0082    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5167    1.0023    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4047    1.0271   -4.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6679    2.3252    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2755    0.6916    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8970    1.5734   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4583    3.3691   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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  2  0
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 12 13  1  0
 13 14  1  0
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 15 16  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
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 24 25  2  0
 24 26  1  0
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 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
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  2 40  1  0
  2 41  1  0
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  3 43  1  0
  4 44  1  0
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  5 46  1  0
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  6 49  1  0
  7 50  1  0
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 11 56  1  0
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 12 58  1  0
 12 59  1  0
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 32 86  1  0
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 34 90  1  0
 35 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
 36 95  1  0
 36 96  1  0
M  CHG  1  33   1
M  END

HEADER    PROTEIN                                 25-FEB-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-21         0                                  
HETATM    1  C   UNK     0      -1.203  -0.372   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.203   1.166   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.535   1.933   0.000  0.00  0.00           N+1
HETATM    4  C   UNK     0      -3.875   1.163   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.535   3.473   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.128   2.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.524  -1.162   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.524  -2.701   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.191  -3.473   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      -3.853  -3.473   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.810  -1.143   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.144  -0.375   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.478  -1.143   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.813  -0.375   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.148  -1.143   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.483  -0.375   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.815  -1.143   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.151  -0.375   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.691  -0.375   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.027  -1.143   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.363  -0.375   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.695  -1.143   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.031  -0.375   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.367  -1.143   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.703  -0.375   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.039  -1.143   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.371  -0.375   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.475  -0.375   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.141  -1.143   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.806  -0.375   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.472  -1.143   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.134  -0.375   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.799  -1.143   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.464  -0.375   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.130  -1.143   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.464   1.166   0.000  0.00  0.00           O+0
CONECT    1    2    7   35                                                  
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   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11   12   28                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   11   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34    1                                                       
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

COMPND    HMDB0006509
HETATM    1  C1  UNL     1       9.844   2.952  -1.072  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.416   2.369  -1.127  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.385   1.397  -2.262  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.105   0.724  -2.514  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.499  -0.174  -1.519  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.127   0.335  -0.185  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.182   1.457  -0.083  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.761   1.255  -0.515  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.603   0.811  -1.896  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.981  -0.264  -2.273  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.323  -1.209  -1.320  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.979  -2.520  -1.464  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.529  -3.706  -0.748  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.485  -3.785   0.709  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.526  -2.922   1.448  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.639  -3.186   2.964  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.675  -2.286   3.682  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.769  -2.508   3.312  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.670  -1.551   4.081  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.406  -0.123   3.821  1.00  0.00           C  
HETATM   21  C21 UNL     1      -1.462   0.408   2.454  1.00  0.00           C  
HETATM   22  C22 UNL     1      -2.697   0.348   1.657  1.00  0.00           C  
HETATM   23  C23 UNL     1      -3.237  -0.992   1.300  1.00  0.00           C  
HETATM   24  C24 UNL     1      -4.472  -0.769   0.458  1.00  0.00           C  
HETATM   25  O1  UNL     1      -5.162  -1.750   0.097  1.00  0.00           O  
HETATM   26  O2  UNL     1      -4.854   0.502   0.078  1.00  0.00           O  
HETATM   27  C25 UNL     1      -6.051   0.653  -0.738  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.657   1.467  -1.929  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.593   0.785  -2.687  1.00  0.00           C  
HETATM   30  O3  UNL     1      -4.139  -0.312  -2.354  1.00  0.00           O  
HETATM   31  O4  UNL     1      -4.055   1.396  -3.848  1.00  0.00           O  
HETATM   32  C28 UNL     1      -7.090   1.367   0.086  1.00  0.00           C  
HETATM   33  N1  UNL     1      -8.348   1.622  -0.502  1.00  0.00           N1+
HETATM   34  C29 UNL     1      -8.726   0.909  -1.668  1.00  0.00           C  
HETATM   35  C30 UNL     1      -9.433   1.434   0.490  1.00  0.00           C  
HETATM   36  C31 UNL     1      -8.410   3.053  -0.836  1.00  0.00           C  
HETATM   37  H1  UNL     1      10.529   2.089  -1.245  1.00  0.00           H  
HETATM   38  H2  UNL     1       9.995   3.352  -0.050  1.00  0.00           H  
HETATM   39  H3  UNL     1       9.914   3.720  -1.860  1.00  0.00           H  
HETATM   40  H4  UNL     1       7.743   3.245  -1.380  1.00  0.00           H  
HETATM   41  H5  UNL     1       8.111   2.036  -0.155  1.00  0.00           H  
HETATM   42  H6  UNL     1       9.261   0.683  -2.213  1.00  0.00           H  
HETATM   43  H7  UNL     1       8.658   2.018  -3.183  1.00  0.00           H  
HETATM   44  H8  UNL     1       6.391   1.511  -2.896  1.00  0.00           H  
HETATM   45  H9  UNL     1       7.252   0.087  -3.457  1.00  0.00           H  
HETATM   46  H10 UNL     1       7.309  -0.970  -1.307  1.00  0.00           H  
HETATM   47  H11 UNL     1       5.696  -0.801  -1.965  1.00  0.00           H  
HETATM   48  H12 UNL     1       5.499  -0.571   0.258  1.00  0.00           H  
HETATM   49  H13 UNL     1       6.958   0.316   0.570  1.00  0.00           H  
HETATM   50  H14 UNL     1       5.187   1.779   1.012  1.00  0.00           H  
HETATM   51  H15 UNL     1       5.528   2.387  -0.607  1.00  0.00           H  
HETATM   52  H16 UNL     1       3.271   2.298  -0.379  1.00  0.00           H  
HETATM   53  H17 UNL     1       3.235   0.651   0.256  1.00  0.00           H  
HETATM   54  H18 UNL     1       4.041   1.444  -2.715  1.00  0.00           H  
HETATM   55  H19 UNL     1       2.919  -0.518  -3.351  1.00  0.00           H  
HETATM   56  H20 UNL     1       2.248  -0.762  -0.344  1.00  0.00           H  
HETATM   57  H21 UNL     1       1.250  -1.312  -1.702  1.00  0.00           H  
HETATM   58  H22 UNL     1       4.101  -2.381  -1.310  1.00  0.00           H  
HETATM   59  H23 UNL     1       2.963  -2.741  -2.594  1.00  0.00           H  
HETATM   60  H24 UNL     1       3.156  -4.584  -1.173  1.00  0.00           H  
HETATM   61  H25 UNL     1       1.497  -4.004  -1.179  1.00  0.00           H  
HETATM   62  H26 UNL     1       2.215  -4.867   0.984  1.00  0.00           H  
HETATM   63  H27 UNL     1       3.526  -3.718   1.179  1.00  0.00           H  
HETATM   64  H28 UNL     1       0.482  -3.282   1.196  1.00  0.00           H  
HETATM   65  H29 UNL     1       1.548  -1.857   1.278  1.00  0.00           H  
HETATM   66  H30 UNL     1       1.310  -4.236   3.171  1.00  0.00           H  
HETATM   67  H31 UNL     1       2.657  -2.993   3.332  1.00  0.00           H  
HETATM   68  H32 UNL     1       0.904  -1.224   3.388  1.00  0.00           H  
HETATM   69  H33 UNL     1       0.816  -2.311   4.785  1.00  0.00           H  
HETATM   70  H34 UNL     1      -1.027  -3.552   3.619  1.00  0.00           H  
HETATM   71  H35 UNL     1      -0.928  -2.421   2.233  1.00  0.00           H  
HETATM   72  H36 UNL     1      -2.696  -1.880   4.131  1.00  0.00           H  
HETATM   73  H37 UNL     1      -1.310  -1.710   5.183  1.00  0.00           H  
HETATM   74  H38 UNL     1      -2.138   0.490   4.436  1.00  0.00           H  
HETATM   75  H39 UNL     1      -0.395   0.144   4.251  1.00  0.00           H  
HETATM   76  H40 UNL     1      -1.119   1.505   2.535  1.00  0.00           H  
HETATM   77  H41 UNL     1      -0.600  -0.008   1.809  1.00  0.00           H  
HETATM   78  H42 UNL     1      -2.486   0.864   0.658  1.00  0.00           H  
HETATM   79  H43 UNL     1      -3.517   1.002   2.074  1.00  0.00           H  
HETATM   80  H44 UNL     1      -3.469  -1.667   2.109  1.00  0.00           H  
HETATM   81  H45 UNL     1      -2.503  -1.457   0.587  1.00  0.00           H  
HETATM   82  H46 UNL     1      -6.431  -0.337  -0.975  1.00  0.00           H  
HETATM   83  H47 UNL     1      -6.519   1.723  -2.584  1.00  0.00           H  
HETATM   84  H48 UNL     1      -5.215   2.461  -1.618  1.00  0.00           H  
HETATM   85  H49 UNL     1      -4.405   1.027  -4.716  1.00  0.00           H  
HETATM   86  H50 UNL     1      -6.668   2.325   0.495  1.00  0.00           H  
HETATM   87  H51 UNL     1      -7.275   0.692   0.970  1.00  0.00           H  
HETATM   88  H52 UNL     1      -8.897   1.573  -2.550  1.00  0.00           H  
HETATM   89  H53 UNL     1      -8.082   0.054  -1.915  1.00  0.00           H  
HETATM   90  H54 UNL     1      -9.748   0.445  -1.492  1.00  0.00           H  
HETATM   91  H55 UNL     1     -10.337   1.815  -0.024  1.00  0.00           H  
HETATM   92  H56 UNL     1      -9.612   0.373   0.693  1.00  0.00           H  
HETATM   93  H57 UNL     1      -9.190   2.053   1.359  1.00  0.00           H  
HETATM   94  H58 UNL     1      -9.458   3.369  -0.680  1.00  0.00           H  
HETATM   95  H59 UNL     1      -7.781   3.623  -0.129  1.00  0.00           H  
HETATM   96  H60 UNL     1      -8.190   3.244  -1.896  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   10   54
CONECT   10   11   55
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14   60   61
CONECT   14   15   62   63
CONECT   15   16   64   65
CONECT   16   17   66   67
CONECT   17   18   68   69
CONECT   18   19   70   71
CONECT   19   20   72   73
CONECT   20   21   74   75
CONECT   21   22   76   77
CONECT   22   23   78   79
CONECT   23   24   80   81
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   32   82
CONECT   28   29   83   84
CONECT   29   30   30   31
CONECT   31   85
CONECT   32   33   86   87
CONECT   33   34   35   36
CONECT   34   88   89   90
CONECT   35   91   92   93
CONECT   36   94   95   96
END

HMDB0006509
     RDKit          3D
Nervonyl carnitine
 96 95  0  0  0  0  0  0  0  0999 V2000
    9.8441    2.9519   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    2.3688   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3853    1.3968   -2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    0.7242   -2.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989   -0.1735   -1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1275    0.3349   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    1.4568   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608    1.2553   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028    0.8115   -1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -0.2641   -2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233   -1.2087   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -2.5201   -1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -3.7064   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -3.7854    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -2.9217    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -3.1859    2.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -2.2857    3.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -2.5076    3.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696   -1.5506    4.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -0.1234    3.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    0.4077    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967    0.3477    1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -0.9916    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716   -0.7691    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621   -1.7498    0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545    0.5018    0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0510    0.6527   -0.7384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6567    1.4666   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    0.7851   -2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386   -0.3122   -2.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    1.3957   -3.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0905    1.3669    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3475    1.6224   -0.5023 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.7265    0.9089   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4332    1.4343    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4096    3.0529   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5295    2.0888   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9948    3.3515   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9141    3.7203   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    3.2445   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115    2.0360   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2611    0.6828   -2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583    2.0182   -3.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3911    1.5107   -2.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2516    0.0867   -3.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091   -0.9702   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963   -0.8010   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995   -0.5714    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9583    0.3158    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    1.7791    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    2.3873   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    2.2976   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    0.6507    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406    1.4443   -2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -0.5181   -3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -0.7618   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -1.3124   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005   -2.3809   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -2.7412   -2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561   -4.5836   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -4.0038   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -4.8674    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -3.7179    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821   -3.2819    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -1.8569    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095   -4.2356    3.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569   -2.9934    3.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037   -1.2236    3.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -2.3114    4.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -3.5515    3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -2.4207    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -1.8795    4.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -1.7102    5.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.4904    4.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952    0.1439    4.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189    1.5045    2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -0.0082    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    0.8645    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    1.0023    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -1.6673    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -1.4567    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4313   -0.3373   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5192    1.7230   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    2.4607   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047    1.0271   -4.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6679    2.3252    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2755    0.6916    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8970    1.5734   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0822    0.0540   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7477    0.4450   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3375    1.8151   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6120    0.3726    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1904    2.0532    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4583    3.3691   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7814    3.6232   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1902    3.2444   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 36 96  1  0
M  CHG  1  33   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₆₀NO₄

Average Molecular Weight

510.823

Monoisotopic Molecular Weight

510.451685836

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1242471-01-7

SMILES

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

InChI Identifier

InChI=1S/C31H59NO4/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/h12-13,29H,5-11,14-28H2,1-4H3/p+1/b13-12-/t29-/m1/s1

InChI Key

QGIHQXKFCAACHN-BKAVPCLVSA-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

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	256.383	30932474
DeepCCS	[M-H]-	253.915	30932474
DeepCCS	[M-2H]-	287.373	30932474
DeepCCS	[M+Na]+	263.88	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.47 minutes	32390414
Predicted by Siyang on May 30, 2022	26.9364 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.63 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	67.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3725.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	350.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	302.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	215.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	825.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1257.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	969.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	591.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2971.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	782.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2674.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	778.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	609.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	356.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	240.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nervonyl carnitine,1TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O[Si](C)(C)C)C[N+](C)(C)C	3577.6	Semi standard non polar	33892256
Nervonyl carnitine,1TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O[Si](C)(C)C)C[N+](C)(C)C	3465.9	Standard non polar	33892256
Nervonyl carnitine,1TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O[Si](C)(C)C)C[N+](C)(C)C	3843.2	Standard polar	33892256
Nervonyl carnitine,1TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)C[N+](C)(C)C	3815.8	Semi standard non polar	33892256
Nervonyl carnitine,1TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)C[N+](C)(C)C	3629.8	Standard non polar	33892256
Nervonyl carnitine,1TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)C[N+](C)(C)C	3865.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nervonyl carnitine 10V, Positive-QTOF	splash10-03di-0000090000-731801eb56b38ba10331	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nervonyl carnitine 20V, Positive-QTOF	splash10-01p9-9000050000-642615ad6c243ad39667	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nervonyl carnitine 40V, Positive-QTOF	splash10-000i-9000000000-e9262cbaff8cb4ad0ba6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Mitochondria

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Metastatic melanoma	28923537	details

Associated Disorders and Diseases

Disease References

Metastatic melanoma
Frankel AE, Coughlin LA, Kim J, Froehlich TW, Xie Y, Frenkel EP, Koh AY: Metagenomic Shotgun Sequencing and Unbiased Metabolomic Profiling Identify Specific Human Gut Microbiota and Metabolites Associated with Immune Checkpoint Therapy Efficacy in Melanoma Patients. Neoplasia. 2017 Oct;19(10):848-855. doi: 10.1016/j.neo.2017.08.004. Epub 2017 Sep 15. [PubMed:28923537 ]

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

156907995

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Pierre G, Macdonald A, Gray G, Hendriksz C, Preece MA, Chakrapani A: Prospective treatment in carnitine-acylcarnitine translocase deficiency. J Inherit Metab Dis. 2007 Oct;30(5):815. Epub 2007 May 12. [PubMed:17508264 ]

Showing metabocard for Nervonyl carnitine (HMDB0006509)

MOL for HMDB0006509 (Nervonyl carnitine)

3D MOL for HMDB0006509 (Nervonyl carnitine)

3D SDF for HMDB0006509 (Nervonyl carnitine)

3D-SDF for HMDB0006509 (Nervonyl carnitine)

PDB for HMDB0006509 (Nervonyl carnitine)

3D PDB for HMDB0006509 (Nervonyl carnitine)

SMILES for HMDB0006509 (Nervonyl carnitine)

INCHI for HMDB0006509 (Nervonyl carnitine)

Structure for HMDB0006509 (Nervonyl carnitine)

3D Structure for HMDB0006509 (Nervonyl carnitine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra