Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-23 01:25:39 UTC

Update Date

2022-03-07 02:49:31 UTC

HMDB ID

HMDB0006347

Secondary Accession Numbers

HMDB06347

Metabolite Identification

Common Name

Hexacosanoyl carnitine

Description

Hexacosanoyl 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

Untitled Document-11
  Mrv0541 02231220382D          

 38 37  0  0  0  0            999 V2000
    8.2164   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    1.8563    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5019    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9309    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6454    0.2062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0579    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3598   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2329   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9309   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6454   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3598   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  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  1  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
 27 28  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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 12 38  2  0  0  0  0
  1 12  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END

HMDB0006347
     RDKit          3D
Hexacosanoyl carnitine
103102  0  0  0  0  0  0  0  0999 V2000
   10.3300   -0.7025    2.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6419   -0.4183    2.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6892    0.9190    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7367    1.3093    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7761    0.6189   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4849   -0.7980   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967   -1.3902   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9397   -0.9360   -1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016    0.4686   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556    0.6646   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349    2.0910   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983    2.3638   -2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103    1.4479   -1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    1.6410   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    0.6779    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    0.8945   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -0.0225   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -1.4622   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -2.3989    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -2.1593   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -3.0500   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957   -2.8453    1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -1.4117    1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4714   -1.1318    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0186    0.2934    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1101    0.4610   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9019    0.8245   -1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4102    0.2071    0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5349    0.3198   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3104   -0.9394   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5421   -2.0340   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3462   -1.8475   -1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1117   -3.2640   -1.7608 O   0  0  0  0  0  1  0  0  0  0  0  0
  -10.4302    1.4706   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9515    1.4459    1.0655 N   0  0  0  0  0  4  0  0  0  0  0  0
  -12.2097    0.7393    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2102    2.8198    1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0771    0.8603    2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4402   -0.5731    3.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5262    0.0002    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0552   -1.7700    2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4124   -0.4115    2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9481   -1.2623    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7561    1.0414    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490    1.6699    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483    2.4165    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    1.3035    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3599    1.2555   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9183    0.6953   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5402   -0.9653   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3681   -1.4113   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2299   -2.5244   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0474   -1.3442    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120   -1.6384   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0026   -1.1177   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860    1.1738   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827    0.6800    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167   -0.0696   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    0.5173   -2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    2.3862   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750    2.7420   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.1265   -3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    3.4196   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    0.4108   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    1.8007   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    2.6702   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    1.5751    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    0.8094    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557   -0.3878    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    0.7468   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    1.9397   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    0.2624   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    0.1977    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -1.6803    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -1.6778   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -3.4321    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -2.2502    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323   -2.4513   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -1.1368   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -2.9506   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -4.1235   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -3.0680    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811   -3.4814    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -0.7084    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -1.3499    2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277   -1.2311   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3268   -1.7914    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4413    0.4479    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2085    1.0360    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1263    0.6268   -1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1544   -0.6919   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7345   -1.3750    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2260    1.5198   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8326    2.4146   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9878    1.3872    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0759   -0.1989    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4900    0.4426    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0415    3.2620    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3832    2.7555    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2343    3.3539    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5427    1.0920    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9659   -0.2195    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0859    1.3885    2.0884 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  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 18 74  1  0
 18 75  1  0
 19 76  1  0
 19 77  1  0
 20 78  1  0
 20 79  1  0
 21 80  1  0
 21 81  1  0
 22 82  1  0
 22 83  1  0
 23 84  1  0
 23 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 34 93  1  0
 34 94  1  0
 36 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 38103  1  0
M  CHG  2  33  -1  35   1
M  END

Untitled Document-11
  Mrv0541 02231220382D          

 38 37  0  0  0  0            999 V2000
    8.2164   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    1.8563    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5019    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9309    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6454    0.2062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0579    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3598   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2329   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9309   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6454   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3598   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  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  1  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
 27 28  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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 12 38  2  0  0  0  0
  1 12  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <DATABASE_ID>
HMDB0006347

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H65NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(37)38-31(29-32(35)36)30-34(2,3)4/h31H,5-30H2,1-4H3

> <INCHI_KEY>
KOCKWDDTAHPJSX-UHFFFAOYSA-N

> <FORMULA>
C33H65NO4

> <MOLECULAR_WEIGHT>
539.8735

> <EXACT_MASS>
539.491359573

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
71.48750334216862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hexacosanoyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
6.479234504194923

> <ALOGPS_LOGS>
-7.85

> <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>
183.0867

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.30e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacosanoyl carnitine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006347
     RDKit          3D
Hexacosanoyl carnitine
103102  0  0  0  0  0  0  0  0999 V2000
   10.3300   -0.7025    2.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6419   -0.4183    2.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6892    0.9190    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7367    1.3093    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7761    0.6189   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4849   -0.7980   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967   -1.3902   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9397   -0.9360   -1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016    0.4686   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556    0.6646   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349    2.0910   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983    2.3638   -2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103    1.4479   -1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    1.6410   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    0.6779    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    0.8945   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -0.0225   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -1.4622   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -2.3989    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -2.1593   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -3.0500   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957   -2.8453    1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -1.4117    1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4714   -1.1318    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0186    0.2934    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1101    0.4610   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9019    0.8245   -1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4102    0.2071    0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5349    0.3198   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3104   -0.9394   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5421   -2.0340   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3462   -1.8475   -1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1117   -3.2640   -1.7608 O   0  0  0  0  0  1  0  0  0  0  0  0
  -10.4302    1.4706   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9515    1.4459    1.0655 N   0  0  0  0  0  4  0  0  0  0  0  0
  -12.2097    0.7393    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2102    2.8198    1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0771    0.8603    2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4402   -0.5731    3.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5262    0.0002    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0552   -1.7700    2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4124   -0.4115    2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9481   -1.2623    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7561    1.0414    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490    1.6699    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483    2.4165    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    1.3035    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3599    1.2555   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9183    0.6953   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5402   -0.9653   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3681   -1.4113   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2299   -2.5244   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0474   -1.3442    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120   -1.6384   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0026   -1.1177   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860    1.1738   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827    0.6800    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167   -0.0696   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    0.5173   -2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    2.3862   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750    2.7420   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.1265   -3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    3.4196   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    0.4108   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    1.8007   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    2.6702   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    1.5751    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    0.8094    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557   -0.3878    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    0.7468   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    1.9397   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    0.2624   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    0.1977    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -1.6803    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -1.6778   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -3.4321    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -2.2502    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323   -2.4513   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -1.1368   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -2.9506   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -4.1235   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -3.0680    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811   -3.4814    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -0.7084    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -1.3499    2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277   -1.2311   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3268   -1.7914    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4413    0.4479    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2085    1.0360    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1263    0.6268   -1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1544   -0.6919   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7345   -1.3750    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2260    1.5198   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8326    2.4146   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9878    1.3872    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0759   -0.1989    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4900    0.4426    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0415    3.2620    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3832    2.7555    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2343    3.3539    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5427    1.0920    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9659   -0.2195    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0859    1.3885    2.0884 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  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 18 74  1  0
 18 75  1  0
 19 76  1  0
 19 77  1  0
 20 78  1  0
 20 79  1  0
 21 80  1  0
 21 81  1  0
 22 82  1  0
 22 83  1  0
 23 84  1  0
 23 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 34 93  1  0
 34 94  1  0
 36 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 38103  1  0
M  CHG  2  33  -1  35   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-11                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      15.337  -1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      12.670   3.465   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0      14.004   2.695   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.337   3.465   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.004   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.337   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.671   1.155   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      18.005   0.385   0.000  0.00  0.00           N+1
HETATM    9  C   UNK     0      18.775   1.719   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.338  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.235  -0.949   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.004  -1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.670  -1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.336  -1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.003  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.669  -1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.335  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.002  -1.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.668  -1.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.334  -1.925   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.001  -1.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.667  -1.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.667  -1.155   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.001  -1.925   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.334  -1.155   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.668  -1.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.002  -1.155   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.335  -1.925   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.669  -1.155   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.003  -1.925   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.336  -1.155   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.670  -1.925   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.004  -1.155   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -15.337  -1.925   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.671  -1.155   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -18.005  -1.925   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -19.338  -1.155   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.004  -3.465   0.000  0.00  0.00           O+0
CONECT    1    6   12                                                       
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12   13   38    1                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   12                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

COMPND    HMDB0006347
HETATM    1  C1  UNL     1      10.330  -0.703   2.842  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.642  -0.418   2.118  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.689   0.919   1.506  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.737   1.309   0.444  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.776   0.619  -0.851  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.485  -0.798  -1.019  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.197  -1.390  -0.634  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.940  -0.936  -1.262  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.502   0.469  -1.062  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.156   0.665  -1.784  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.735   2.091  -1.561  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.398   2.364  -2.259  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.310   1.448  -1.720  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.074   1.641  -0.261  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.022   0.678   0.225  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.749   0.895  -0.514  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.324  -0.023  -0.011  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.030  -1.462  -0.152  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.083  -2.399   0.329  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.293  -2.159  -0.505  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.448  -3.050  -0.107  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.896  -2.845   1.313  1.00  0.00           C  
HETATM   23  C23 UNL     1      -4.345  -1.412   1.556  1.00  0.00           C  
HETATM   24  C24 UNL     1      -5.471  -1.132   0.616  1.00  0.00           C  
HETATM   25  C25 UNL     1      -6.019   0.293   0.771  1.00  0.00           C  
HETATM   26  C26 UNL     1      -7.110   0.461  -0.215  1.00  0.00           C  
HETATM   27  O1  UNL     1      -6.902   0.824  -1.394  1.00  0.00           O  
HETATM   28  O2  UNL     1      -8.410   0.207   0.180  1.00  0.00           O  
HETATM   29  C27 UNL     1      -9.535   0.320  -0.638  1.00  0.00           C  
HETATM   30  C28 UNL     1     -10.310  -0.939  -0.860  1.00  0.00           C  
HETATM   31  C29 UNL     1      -9.542  -2.034  -1.490  1.00  0.00           C  
HETATM   32  O3  UNL     1      -8.346  -1.848  -1.788  1.00  0.00           O  
HETATM   33  O4  UNL     1     -10.112  -3.264  -1.761  1.00  0.00           O1-
HETATM   34  C30 UNL     1     -10.430   1.471  -0.251  1.00  0.00           C  
HETATM   35  N1  UNL     1     -10.951   1.446   1.066  1.00  0.00           N1+
HETATM   36  C31 UNL     1     -12.210   0.739   1.085  1.00  0.00           C  
HETATM   37  C32 UNL     1     -11.210   2.820   1.543  1.00  0.00           C  
HETATM   38  C33 UNL     1     -10.077   0.860   2.051  1.00  0.00           C  
HETATM   39  H1  UNL     1      10.440  -0.573   3.932  1.00  0.00           H  
HETATM   40  H2  UNL     1       9.526   0.000   2.527  1.00  0.00           H  
HETATM   41  H3  UNL     1      10.055  -1.770   2.655  1.00  0.00           H  
HETATM   42  H4  UNL     1      12.412  -0.411   2.954  1.00  0.00           H  
HETATM   43  H5  UNL     1      11.948  -1.262   1.494  1.00  0.00           H  
HETATM   44  H6  UNL     1      12.756   1.041   1.094  1.00  0.00           H  
HETATM   45  H7  UNL     1      11.649   1.670   2.355  1.00  0.00           H  
HETATM   46  H8  UNL     1      10.948   2.416   0.222  1.00  0.00           H  
HETATM   47  H9  UNL     1       9.679   1.304   0.869  1.00  0.00           H  
HETATM   48  H10 UNL     1      10.360   1.255  -1.691  1.00  0.00           H  
HETATM   49  H11 UNL     1      11.918   0.695  -1.170  1.00  0.00           H  
HETATM   50  H12 UNL     1      10.540  -0.965  -2.184  1.00  0.00           H  
HETATM   51  H13 UNL     1      11.368  -1.411  -0.683  1.00  0.00           H  
HETATM   52  H14 UNL     1       9.230  -2.524  -0.823  1.00  0.00           H  
HETATM   53  H15 UNL     1       9.047  -1.344   0.489  1.00  0.00           H  
HETATM   54  H16 UNL     1       7.112  -1.638  -0.968  1.00  0.00           H  
HETATM   55  H17 UNL     1       8.003  -1.118  -2.388  1.00  0.00           H  
HETATM   56  H18 UNL     1       8.186   1.174  -1.536  1.00  0.00           H  
HETATM   57  H19 UNL     1       7.383   0.680   0.023  1.00  0.00           H  
HETATM   58  H20 UNL     1       5.417  -0.070  -1.405  1.00  0.00           H  
HETATM   59  H21 UNL     1       6.347   0.517  -2.854  1.00  0.00           H  
HETATM   60  H22 UNL     1       5.628   2.386  -0.518  1.00  0.00           H  
HETATM   61  H23 UNL     1       6.475   2.742  -2.070  1.00  0.00           H  
HETATM   62  H24 UNL     1       4.541   2.127  -3.329  1.00  0.00           H  
HETATM   63  H25 UNL     1       4.145   3.420  -2.080  1.00  0.00           H  
HETATM   64  H26 UNL     1       3.531   0.411  -1.988  1.00  0.00           H  
HETATM   65  H27 UNL     1       2.376   1.801  -2.254  1.00  0.00           H  
HETATM   66  H28 UNL     1       2.670   2.670  -0.112  1.00  0.00           H  
HETATM   67  H29 UNL     1       3.991   1.575   0.362  1.00  0.00           H  
HETATM   68  H30 UNL     1       1.849   0.809   1.321  1.00  0.00           H  
HETATM   69  H31 UNL     1       2.356  -0.388   0.038  1.00  0.00           H  
HETATM   70  H32 UNL     1       0.865   0.747  -1.613  1.00  0.00           H  
HETATM   71  H33 UNL     1       0.407   1.940  -0.336  1.00  0.00           H  
HETATM   72  H34 UNL     1      -1.267   0.262  -0.544  1.00  0.00           H  
HETATM   73  H35 UNL     1      -0.523   0.198   1.062  1.00  0.00           H  
HETATM   74  H36 UNL     1       0.949  -1.680   0.436  1.00  0.00           H  
HETATM   75  H37 UNL     1       0.155  -1.678  -1.236  1.00  0.00           H  
HETATM   76  H38 UNL     1      -0.704  -3.432   0.211  1.00  0.00           H  
HETATM   77  H39 UNL     1      -1.257  -2.250   1.417  1.00  0.00           H  
HETATM   78  H40 UNL     1      -2.032  -2.451  -1.556  1.00  0.00           H  
HETATM   79  H41 UNL     1      -2.672  -1.137  -0.503  1.00  0.00           H  
HETATM   80  H42 UNL     1      -4.236  -2.951  -0.849  1.00  0.00           H  
HETATM   81  H43 UNL     1      -3.102  -4.124  -0.180  1.00  0.00           H  
HETATM   82  H44 UNL     1      -3.129  -3.068   2.053  1.00  0.00           H  
HETATM   83  H45 UNL     1      -4.781  -3.481   1.509  1.00  0.00           H  
HETATM   84  H46 UNL     1      -3.492  -0.708   1.425  1.00  0.00           H  
HETATM   85  H47 UNL     1      -4.727  -1.350   2.587  1.00  0.00           H  
HETATM   86  H48 UNL     1      -5.228  -1.231  -0.448  1.00  0.00           H  
HETATM   87  H49 UNL     1      -6.327  -1.791   0.927  1.00  0.00           H  
HETATM   88  H50 UNL     1      -6.441   0.448   1.786  1.00  0.00           H  
HETATM   89  H51 UNL     1      -5.209   1.036   0.574  1.00  0.00           H  
HETATM   90  H52 UNL     1      -9.126   0.627  -1.651  1.00  0.00           H  
HETATM   91  H53 UNL     1     -11.154  -0.692  -1.579  1.00  0.00           H  
HETATM   92  H54 UNL     1     -10.734  -1.375   0.076  1.00  0.00           H  
HETATM   93  H55 UNL     1     -11.226   1.520  -1.028  1.00  0.00           H  
HETATM   94  H56 UNL     1      -9.833   2.415  -0.371  1.00  0.00           H  
HETATM   95  H57 UNL     1     -12.988   1.387   1.541  1.00  0.00           H  
HETATM   96  H58 UNL     1     -12.076  -0.199   1.661  1.00  0.00           H  
HETATM   97  H59 UNL     1     -12.490   0.443   0.044  1.00  0.00           H  
HETATM   98  H60 UNL     1     -12.042   3.262   0.988  1.00  0.00           H  
HETATM   99  H61 UNL     1     -11.383   2.755   2.632  1.00  0.00           H  
HETATM  100  H62 UNL     1     -10.234   3.354   1.382  1.00  0.00           H  
HETATM  101  H63 UNL     1     -10.543   1.092   3.055  1.00  0.00           H  
HETATM  102  H64 UNL     1      -9.966  -0.220   2.012  1.00  0.00           H  
HETATM  103  H65 UNL     1      -9.086   1.388   2.088  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   16   68   69
CONECT   16   17   70   71
CONECT   17   18   72   73
CONECT   18   19   74   75
CONECT   19   20   76   77
CONECT   20   21   78   79
CONECT   21   22   80   81
CONECT   22   23   82   83
CONECT   23   24   84   85
CONECT   24   25   86   87
CONECT   25   26   88   89
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   34   90
CONECT   30   31   91   92
CONECT   31   32   32   33
CONECT   34   35   93   94
CONECT   35   36   37   38
CONECT   36   95   96   97
CONECT   37   98   99  100
CONECT   38  101  102  103
END

HMDB0006347
     RDKit          3D
Hexacosanoyl carnitine
103102  0  0  0  0  0  0  0  0999 V2000
   10.3300   -0.7025    2.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6419   -0.4183    2.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6892    0.9190    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7367    1.3093    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7761    0.6189   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4849   -0.7980   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967   -1.3902   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9397   -0.9360   -1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016    0.4686   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556    0.6646   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349    2.0910   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983    2.3638   -2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103    1.4479   -1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    1.6410   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    0.6779    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    0.8945   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -0.0225   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -1.4622   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -2.3989    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -2.1593   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -3.0500   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957   -2.8453    1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -1.4117    1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4714   -1.1318    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0186    0.2934    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1101    0.4610   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9019    0.8245   -1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4102    0.2071    0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5349    0.3198   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3104   -0.9394   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5421   -2.0340   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3462   -1.8475   -1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1117   -3.2640   -1.7608 O   0  0  0  0  0  1  0  0  0  0  0  0
  -10.4302    1.4706   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9515    1.4459    1.0655 N   0  0  0  0  0  4  0  0  0  0  0  0
  -12.2097    0.7393    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2102    2.8198    1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0771    0.8603    2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4402   -0.5731    3.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5262    0.0002    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0552   -1.7700    2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4124   -0.4115    2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9481   -1.2623    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7561    1.0414    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490    1.6699    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483    2.4165    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    1.3035    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3599    1.2555   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9183    0.6953   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5402   -0.9653   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3681   -1.4113   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2299   -2.5244   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0474   -1.3442    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120   -1.6384   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0026   -1.1177   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860    1.1738   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827    0.6800    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167   -0.0696   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    0.5173   -2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    2.3862   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750    2.7420   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.1265   -3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    3.4196   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    0.4108   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    1.8007   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    2.6702   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    1.5751    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    0.8094    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557   -0.3878    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    0.7468   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    1.9397   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    0.2624   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    0.1977    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -1.6803    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -1.6778   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -3.4321    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -2.2502    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323   -2.4513   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -1.1368   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -2.9506   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -4.1235   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -3.0680    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811   -3.4814    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -0.7084    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -1.3499    2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277   -1.2311   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3268   -1.7914    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4413    0.4479    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2085    1.0360    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1263    0.6268   -1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1544   -0.6919   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7345   -1.3750    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2260    1.5198   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8326    2.4146   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9878    1.3872    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0759   -0.1989    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4900    0.4426    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0415    3.2620    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3832    2.7555    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2343    3.3539    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5427    1.0920    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9659   -0.2195    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0859    1.3885    2.0884 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  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 18 74  1  0
 18 75  1  0
 19 76  1  0
 19 77  1  0
 20 78  1  0
 20 79  1  0
 21 80  1  0
 21 81  1  0
 22 82  1  0
 22 83  1  0
 23 84  1  0
 23 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 34 93  1  0
 34 94  1  0
 36 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 38103  1  0
M  CHG  2  33  -1  35   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₆₅NO₄

Average Molecular Weight

539.8735

Monoisotopic Molecular Weight

539.491359573

IUPAC Name

3-(hexacosanoyloxy)-4-(trimethylazaniumyl)butanoate

Traditional Name

hexacosanoyl carnitine

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C33H65NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(37)38-31(29-32(35)36)30-34(2,3)4/h31H,5-30H2,1-4H3

InChI Key

KOCKWDDTAHPJSX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Acyl carnitines

Alternative Parents

Substituents

Acyl-carnitine
Dicarboxylic acid or derivatives
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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	8.3e-06 g/L	ALOGPS
logP	5.08	ALOGPS
logP	6.48	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.43 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	183.09 m³·mol⁻¹	ChemAxon
Polarizability	71.49 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	244.939	30932474
DeepCCS	[M-H]-	241.679	30932474
DeepCCS	[M-2H]-	275.977	30932474
DeepCCS	[M+Na]+	252.444	30932474
AllCCS	[M+H]+	257.3	32859911
AllCCS	[M+H-H2O]+	256.3	32859911
AllCCS	[M+NH4]+	258.3	32859911
AllCCS	[M+Na]+	258.6	32859911
AllCCS	[M-H]-	242.8	32859911
AllCCS	[M+Na-2H]-	245.7	32859911
AllCCS	[M+HCOO]-	248.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexacosanoyl carnitine	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3727.1	Standard polar	33892256
Hexacosanoyl carnitine	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3444.8	Standard non polar	33892256
Hexacosanoyl carnitine	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3738.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosanoyl carnitine 10V, Positive-QTOF	Not Available	2021-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosanoyl carnitine 20V, Positive-QTOF	Not Available	2021-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosanoyl carnitine 40V, Positive-QTOF	Not Available	2021-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosanoyl carnitine 10V, Positive-QTOF	splash10-0006-0000090000-42d7ad84c435f70b7e03	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosanoyl carnitine 20V, Positive-QTOF	splash10-000l-9000050000-c0aaffbbfcd77d0e4699	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosanoyl carnitine 40V, Positive-QTOF	splash10-000i-9000000000-e9262cbaff8cb4ad0ba6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023898

KNApSAcK ID

Not Available

Chemspider ID

21238930

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2614366

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477828

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 Hexacosanoyl carnitine (HMDB0006347)

MOL for HMDB0006347 (Hexacosanoyl carnitine)

3D MOL for HMDB0006347 (Hexacosanoyl carnitine)

3D SDF for HMDB0006347 (Hexacosanoyl carnitine)

3D-SDF for HMDB0006347 (Hexacosanoyl carnitine)

PDB for HMDB0006347 (Hexacosanoyl carnitine)

3D PDB for HMDB0006347 (Hexacosanoyl carnitine)

SMILES for HMDB0006347 (Hexacosanoyl carnitine)

INCHI for HMDB0006347 (Hexacosanoyl carnitine)

Structure for HMDB0006347 (Hexacosanoyl carnitine)

3D Structure for HMDB0006347 (Hexacosanoyl carnitine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra