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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-05-23 10:27:41 UTC

Update Date

2022-03-07 02:49:31 UTC

HMDB ID

HMDB0006464

Secondary Accession Numbers

HMDB06464

Metabolite Identification

Common Name

Elaidic carnitine

Description

Elaidic 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


  Mrv0541 02231220392D          

 30 29  0  0  0  0            999 V2000
   17.0706   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7851   -6.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6402   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3547   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3561   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0692   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9258   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6416   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7837   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9271   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4982   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2126   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0706   -8.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3561   -8.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3561   -9.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6416   -8.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9271   -8.4977    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5146   -7.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3396   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2126   -8.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0706   -9.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0706  -10.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7851   -9.3227    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  6  1  0  0  0  0
  9  7  1  0  0  0  0
 14  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 10  1  0  0  0  0
 12 11  1  0  0  0  0
 19 11  1  0  0  0  0
 16 12  1  0  0  0  0
 18 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  CHG  2  24   1  30  -1
M  END

HMDB0006464
     RDKit          3D
Elaidic carnitine
 77 76  0  0  0  0  0  0  0  0999 V2000
   10.2156    1.0855    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7817    0.5589    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2924    0.0194    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.5134    1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -1.6909    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248   -1.7246   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576   -0.7312   -1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851   -0.5858   -1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -0.1230   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    1.0294   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    1.5049    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    1.7316    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    0.5931    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -0.0665   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -1.2105   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -0.7413   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.2509   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127    0.6775   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    1.7727   -0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9811   -0.1499   -1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158    0.2410   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1550    0.1855   -1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6795    1.0883   -2.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    1.7877   -2.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4034    1.1143   -4.1672 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.7255   -0.7944    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0254   -0.5911    0.8981 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.2826    0.8014    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9969   -1.2711    2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1098   -1.1378    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4268    1.8713   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3812    1.5476    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9030    0.2447    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6932   -0.1436   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    1.4865   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3175    0.9051    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0555   -0.6707    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282    0.3641    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281   -0.7893    2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177   -2.5082    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044   -2.2040    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479   -2.7279   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6402   -2.0384   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414   -0.9757   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    0.3105   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    0.1942   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544   -1.5201   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801   -0.6386    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    1.6060   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    2.4705    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    0.8076    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061    2.2743    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717    2.5456    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -0.2465    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    0.9401    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -0.4624   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    0.6925   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -1.7364   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951   -1.9193    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -0.3827    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -1.6425   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -0.2162   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637    1.1194   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2628    1.2392   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2286    0.4414   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1765   -0.8696   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7263   -1.7748   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649   -0.8680    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4489    1.1912    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1908    0.8137    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4832    1.4422    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2047   -2.3402    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7312   -0.7599    2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9916   -1.0664    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8032   -0.3153   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6400   -1.8944    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7288   -1.7148   -0.7072 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
M  CHG  2  25  -1  27   1
M  END


  Mrv0541 02231220392D          

 30 29  0  0  0  0            999 V2000
   17.0706   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7851   -6.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6402   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3547   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3561   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0692   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9258   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6416   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7837   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9271   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4982   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2126   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0706   -8.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3561   -8.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3561   -9.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6416   -8.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9271   -8.4977    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5146   -7.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3396   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2126   -8.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0706   -9.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0706  -10.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7851   -9.3227    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  6  1  0  0  0  0
  9  7  1  0  0  0  0
 14  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 10  1  0  0  0  0
 12 11  1  0  0  0  0
 19 11  1  0  0  0  0
 16 12  1  0  0  0  0
 18 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  CHG  2  24   1  30  -1
M  END
> <DATABASE_ID>
HMDB0006464

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12+

> <INCHI_KEY>
IPOLTUVFXFHAHI-OUKQBFOZSA-N

> <FORMULA>
C25H47NO4

> <MOLECULAR_WEIGHT>
425.645

> <EXACT_MASS>
425.350508997

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
53.394181189811846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(9E)-octadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.5607635275282545

> <ALOGPS_LOGS>
-7.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022398

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
147.39530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elaidic carnitine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006464
     RDKit          3D
Elaidic carnitine
 77 76  0  0  0  0  0  0  0  0999 V2000
   10.2156    1.0855    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7817    0.5589    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2924    0.0194    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.5134    1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -1.6909    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248   -1.7246   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576   -0.7312   -1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851   -0.5858   -1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -0.1230   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    1.0294   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    1.5049    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    1.7316    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    0.5931    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -0.0665   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -1.2105   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -0.7413   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.2509   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127    0.6775   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    1.7727   -0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9811   -0.1499   -1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158    0.2410   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1550    0.1855   -1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6795    1.0883   -2.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    1.7877   -2.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4034    1.1143   -4.1672 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.7255   -0.7944    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0254   -0.5911    0.8981 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.2826    0.8014    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9969   -1.2711    2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1098   -1.1378    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4268    1.8713   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3812    1.5476    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9030    0.2447    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6932   -0.1436   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    1.4865   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3175    0.9051    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0555   -0.6707    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282    0.3641    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281   -0.7893    2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177   -2.5082    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044   -2.2040    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479   -2.7279   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6402   -2.0384   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414   -0.9757   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    0.3105   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    0.1942   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544   -1.5201   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801   -0.6386    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    1.6060   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    2.4705    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    0.8076    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061    2.2743    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717    2.5456    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -0.2465    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    0.9401    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -0.4624   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    0.6925   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -1.7364   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951   -1.9193    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -0.3827    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -1.6425   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -0.2162   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637    1.1194   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2628    1.2392   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2286    0.4414   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1765   -0.8696   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7263   -1.7748   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649   -0.8680    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4489    1.1912    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1908    0.8137    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4832    1.4422    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2047   -2.3402    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7312   -0.7599    2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9916   -1.0664    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8032   -0.3153   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6400   -1.8944    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7288   -1.7148   -0.7072 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
M  CHG  2  25  -1  27   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      31.865 -13.552   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      33.199 -12.782   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      19.862 -12.782   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.195 -13.552   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.531 -12.782   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.529 -12.782   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.528 -13.552   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.198 -13.552   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.194 -12.782   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.863 -13.552   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.526 -13.552   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.860 -12.782   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.861 -13.552   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.864 -12.782   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.197 -12.782   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.193 -13.552   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.530 -13.552   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.527 -12.782   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.192 -12.782   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      31.865 -15.092   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      30.531 -15.862   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.531 -17.402   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.198 -15.092   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      27.864 -15.862   0.000  0.00  0.00           N+1
HETATM   25  C   UNK     0      27.094 -14.529   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.634 -17.196   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.530 -16.632   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.865 -18.172   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      31.865 -19.712   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      33.199 -17.402   0.000  0.00  0.00           O-1
CONECT    1    2    5   20                                                  
CONECT    2    1                                                            
CONECT    3    4    7                                                       
CONECT    4    3    6                                                       
CONECT    5    1    8                                                       
CONECT    6    4   10                                                       
CONECT    7    3    9                                                       
CONECT    8    5   14                                                       
CONECT    9    7   13                                                       
CONECT   10    6   15                                                       
CONECT   11   12   19                                                       
CONECT   12   11   16                                                       
CONECT   13    9   18                                                       
CONECT   14    8   17                                                       
CONECT   15   10   17                                                       
CONECT   16   12   18                                                       
CONECT   17   14   15                                                       
CONECT   18   13   16                                                       
CONECT   19   11                                                            
CONECT   20    1   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   28                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   22   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0006464
HETATM    1  C1  UNL     1      10.216   1.086   0.262  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.782   0.559   0.132  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.292   0.019   1.440  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.925  -0.513   1.488  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.534  -1.691   0.706  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.625  -1.725  -0.751  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.958  -0.731  -1.601  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.485  -0.586  -1.571  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.959  -0.123  -0.295  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.265   1.029  -0.264  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.734   1.505   1.011  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.292   1.732   1.061  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.397   0.593   0.830  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.382  -0.066  -0.497  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.616  -1.210  -0.471  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.990  -0.741  -0.165  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.521   0.251  -1.191  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.913   0.678  -0.786  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.095   1.773  -0.191  1.00  0.00           O  
HETATM   20  O2  UNL     1      -4.981  -0.150  -1.075  1.00  0.00           O  
HETATM   21  C19 UNL     1      -6.316   0.241  -0.698  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.155   0.186  -1.920  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.680   1.088  -2.989  1.00  0.00           C  
HETATM   24  O3  UNL     1      -5.668   1.788  -2.816  1.00  0.00           O  
HETATM   25  O4  UNL     1      -7.403   1.114  -4.167  1.00  0.00           O1-
HETATM   26  C22 UNL     1      -6.726  -0.794   0.339  1.00  0.00           C  
HETATM   27  N1  UNL     1      -8.025  -0.591   0.898  1.00  0.00           N1+
HETATM   28  C23 UNL     1      -8.283   0.801   1.223  1.00  0.00           C  
HETATM   29  C24 UNL     1      -7.997  -1.271   2.213  1.00  0.00           C  
HETATM   30  C25 UNL     1      -9.110  -1.138   0.155  1.00  0.00           C  
HETATM   31  H1  UNL     1      10.427   1.871  -0.501  1.00  0.00           H  
HETATM   32  H2  UNL     1      10.381   1.548   1.244  1.00  0.00           H  
HETATM   33  H3  UNL     1      10.903   0.245   0.060  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.693  -0.144  -0.677  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.168   1.486  -0.086  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.318   0.905   2.159  1.00  0.00           H  
HETATM   37  H7  UNL     1       9.055  -0.671   1.907  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.228   0.364   1.360  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.728  -0.789   2.588  1.00  0.00           H  
HETATM   40  H10 UNL     1       7.318  -2.508   1.044  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.604  -2.204   1.099  1.00  0.00           H  
HETATM   42  H12 UNL     1       6.048  -2.728  -1.028  1.00  0.00           H  
HETATM   43  H13 UNL     1       7.640  -2.038  -1.127  1.00  0.00           H  
HETATM   44  H14 UNL     1       6.241  -0.976  -2.683  1.00  0.00           H  
HETATM   45  H15 UNL     1       6.377   0.310  -1.474  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.236   0.194  -2.361  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.954  -1.520  -1.920  1.00  0.00           H  
HETATM   48  H18 UNL     1       4.080  -0.639   0.611  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.095   1.606  -1.163  1.00  0.00           H  
HETATM   50  H20 UNL     1       3.254   2.471   1.333  1.00  0.00           H  
HETATM   51  H21 UNL     1       3.078   0.808   1.861  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.006   2.274   2.041  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.972   2.546   0.308  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.575  -0.246   1.587  1.00  0.00           H  
HETATM   55  H25 UNL     1      -0.641   0.940   1.136  1.00  0.00           H  
HETATM   56  H26 UNL     1       1.372  -0.462  -0.749  1.00  0.00           H  
HETATM   57  H27 UNL     1       0.081   0.693  -1.274  1.00  0.00           H  
HETATM   58  H28 UNL     1      -0.550  -1.736  -1.446  1.00  0.00           H  
HETATM   59  H29 UNL     1      -0.295  -1.919   0.329  1.00  0.00           H  
HETATM   60  H30 UNL     1      -2.051  -0.383   0.864  1.00  0.00           H  
HETATM   61  H31 UNL     1      -2.663  -1.643  -0.288  1.00  0.00           H  
HETATM   62  H32 UNL     1      -2.554  -0.216  -2.180  1.00  0.00           H  
HETATM   63  H33 UNL     1      -1.864   1.119  -1.191  1.00  0.00           H  
HETATM   64  H34 UNL     1      -6.263   1.239  -0.276  1.00  0.00           H  
HETATM   65  H35 UNL     1      -8.229   0.441  -1.764  1.00  0.00           H  
HETATM   66  H36 UNL     1      -7.177  -0.870  -2.304  1.00  0.00           H  
HETATM   67  H37 UNL     1      -6.726  -1.775  -0.182  1.00  0.00           H  
HETATM   68  H38 UNL     1      -5.965  -0.868   1.137  1.00  0.00           H  
HETATM   69  H39 UNL     1      -7.449   1.191   1.866  1.00  0.00           H  
HETATM   70  H40 UNL     1      -9.191   0.814   1.868  1.00  0.00           H  
HETATM   71  H41 UNL     1      -8.483   1.442   0.369  1.00  0.00           H  
HETATM   72  H42 UNL     1      -8.205  -2.340   2.097  1.00  0.00           H  
HETATM   73  H43 UNL     1      -8.731  -0.760   2.878  1.00  0.00           H  
HETATM   74  H44 UNL     1      -6.992  -1.066   2.671  1.00  0.00           H  
HETATM   75  H45 UNL     1      -9.803  -0.315  -0.136  1.00  0.00           H  
HETATM   76  H46 UNL     1      -9.640  -1.894   0.789  1.00  0.00           H  
HETATM   77  H47 UNL     1      -8.729  -1.715  -0.707  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   10   48
CONECT   10   11   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   26   64
CONECT   22   23   65   66
CONECT   23   24   24   25
CONECT   26   27   67   68
CONECT   27   28   29   30
CONECT   28   69   70   71
CONECT   29   72   73   74
CONECT   30   75   76   77
END

HMDB0006464
     RDKit          3D
Elaidic carnitine
 77 76  0  0  0  0  0  0  0  0999 V2000
   10.2156    1.0855    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7817    0.5589    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2924    0.0194    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.5134    1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -1.6909    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248   -1.7246   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576   -0.7312   -1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851   -0.5858   -1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -0.1230   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    1.0294   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    1.5049    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    1.7316    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    0.5931    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -0.0665   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -1.2105   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -0.7413   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.2509   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127    0.6775   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    1.7727   -0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9811   -0.1499   -1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158    0.2410   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1550    0.1855   -1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6795    1.0883   -2.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    1.7877   -2.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4034    1.1143   -4.1672 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.7255   -0.7944    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0254   -0.5911    0.8981 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.2826    0.8014    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9969   -1.2711    2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1098   -1.1378    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4268    1.8713   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3812    1.5476    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9030    0.2447    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6932   -0.1436   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    1.4865   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3175    0.9051    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0555   -0.6707    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282    0.3641    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281   -0.7893    2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177   -2.5082    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044   -2.2040    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479   -2.7279   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6402   -2.0384   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414   -0.9757   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    0.3105   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    0.1942   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544   -1.5201   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801   -0.6386    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    1.6060   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    2.4705    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    0.8076    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061    2.2743    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717    2.5456    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -0.2465    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    0.9401    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -0.4624   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    0.6925   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -1.7364   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951   -1.9193    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -0.3827    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -1.6425   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -0.2162   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637    1.1194   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2628    1.2392   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2286    0.4414   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1765   -0.8696   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7263   -1.7748   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649   -0.8680    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4489    1.1912    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1908    0.8137    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4832    1.4422    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2047   -2.3402    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7312   -0.7599    2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9916   -1.0664    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8032   -0.3153   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6400   -1.8944    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7288   -1.7148   -0.7072 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
M  CHG  2  25  -1  27   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₄₇NO₄

Average Molecular Weight

425.645

Monoisotopic Molecular Weight

425.350508997

IUPAC Name

3-[(9E)-octadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate

Traditional Name

elaidic carnitine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12+

InChI Key

IPOLTUVFXFHAHI-OUKQBFOZSA-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

O-octadecenoylcarnitine (CHEBI:86038 )

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	6.5e-06 g/L	ALOGPS
logP	2.02	ALOGPS
logP	2.56	ChemAxon
logS	-7.9	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	21	ChemAxon
Refractivity	147.4 m³·mol⁻¹	ChemAxon
Polarizability	53.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	217.451	30932474
DeepCCS	[M-H]-	213.432	30932474
DeepCCS	[M-2H]-	249.974	30932474
DeepCCS	[M+Na]+	226.266	30932474
AllCCS	[M+H]+	221.8	32859911
AllCCS	[M+H-H2O]+	220.0	32859911
AllCCS	[M+NH4]+	223.5	32859911
AllCCS	[M+Na]+	223.9	32859911
AllCCS	[M-H]-	213.6	32859911
AllCCS	[M+Na-2H]-	215.9	32859911
AllCCS	[M+HCOO]-	218.5	32859911

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.	9.67 minutes	32390414
Predicted by Siyang on May 30, 2022	22.5379 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.85 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	57.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3116.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	288.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	257.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	195.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	680.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1023.1 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	819.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	524.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2469.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	660.1 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	2323.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	592.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	527.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	284.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	185.7 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	8.6 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Elaidic carnitine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9230000000-fc331b2b0a6f48c982be	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaidic carnitine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic carnitine 10V, Positive-QTOF	splash10-05r3-0953800000-eade3b097f8eda2649c1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic carnitine 20V, Positive-QTOF	splash10-0006-1920000000-310d0e7d3e0abd9f0d08	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic carnitine 40V, Positive-QTOF	splash10-006x-4940000000-356e747ddbeb0ad87aee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic carnitine 10V, Negative-QTOF	splash10-00di-1031900000-560a56638a8a770c6886	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic carnitine 20V, Negative-QTOF	splash10-00yi-1179400000-ed01fc9b8478ba25da72	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic carnitine 40V, Negative-QTOF	splash10-06s6-5090000000-94f8100b6f0b569c10b8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic carnitine 10V, Positive-QTOF	splash10-004i-0000900000-c76c8c1a67e6b24de5c1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic carnitine 20V, Positive-QTOF	splash10-002r-9000500000-4902a8769b2895518a15	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic carnitine 40V, Positive-QTOF	splash10-000i-9000000000-e9262cbaff8cb4ad0ba6	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria

Biospecimen Locations

Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	23384618	details
Urine	Detected and Quantified	0.0-0.03 umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	32340350	details
Urine	Detected and Quantified	0.0(0.0-0.03) umol/mmol creatinine	Newborn (0-30 days old)	Female	Normal	32340350	details
Urine	Detected and Quantified	0.0(0.0-0.01) umol/mmol creatinine	Newborn (0-30 days old)	Male	Normal	32340350	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	liver cirrhosis	23384618	details

Associated Disorders and Diseases

Disease References

Cirrhosis
Huang HJ, Zhang AY, Cao HC, Lu HF, Wang BH, Xie Q, Xu W, Li LJ: Metabolomic analyses of faeces reveals malabsorption in cirrhotic patients. Dig Liver Dis. 2013 Aug;45(8):677-82. doi: 10.1016/j.dld.2013.01.001. Epub 2013 Feb 4. [PubMed:23384618 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023924

KNApSAcK ID

Not Available

Chemspider ID

34999875

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2614377

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477837

PDB ID

Not Available

ChEBI ID

86038

Food Biomarker Ontology

Not Available

VMH ID

ELAIDCRN

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 Elaidic carnitine (HMDB0006464)

MOL for HMDB0006464 (Elaidic carnitine)

3D MOL for HMDB0006464 (Elaidic carnitine)

3D SDF for HMDB0006464 (Elaidic carnitine)

3D-SDF for HMDB0006464 (Elaidic carnitine)

PDB for HMDB0006464 (Elaidic carnitine)

3D PDB for HMDB0006464 (Elaidic carnitine)

SMILES for HMDB0006464 (Elaidic carnitine)

INCHI for HMDB0006464 (Elaidic carnitine)

Structure for HMDB0006464 (Elaidic carnitine)

3D Structure for HMDB0006464 (Elaidic carnitine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra