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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-27 20:09:11 UTC

Update Date

2021-08-27 20:09:11 UTC

HMDB ID

HMDB0242169

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Adrenoylcarnitine

Description

Based on a literature review very few articles have been published on Adrenoylcarnitine.

Structure

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


  Mrv1652308272122192D          

 42 41  0  0  0  0            999 V2000
   -5.0013    7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.0954    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.4454    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30  2  1  0  0  0  0
 30  3  1  0  0  0  0
 30  4  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  2  0  0  0  0
 32 27  1  0  0  0  0
 33 29  2  0  0  0  0
 34 29  1  0  0  0  0
 35  9  1  0  0  0  0
 36 10  1  0  0  0  0
 37 12  1  0  0  0  0
 38 13  1  0  0  0  0
 39 15  1  0  0  0  0
 40 16  1  0  0  0  0
 41 18  1  0  0  0  0
 42 19  1  0  0  0  0
M  CHG  2  30   1  34  -1
M  END

HMDB0242169
     RDKit          3D
Adrenoylcarnitine
 83 82  0  0  0  0  0  0  0  0999 V2000
    9.5765   -0.6678   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4574   -2.1493   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2940   -2.7647   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9481   -2.6356   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611   -1.4057   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355   -0.3056   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532    0.9173   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6953    1.5582    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052    0.8241    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    0.9224    2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342    1.8302    2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    2.8828    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    3.0001    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    2.1543    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    0.9201    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    0.6413    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.5691    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    0.8791    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445    0.6474   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839   -0.0238   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    0.8128   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    0.2060   -1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912    0.3192   -2.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0205   -0.5249   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -1.7038   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -2.7237   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601   -1.6604    1.1921 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.9079    0.3744   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0921    0.8912    0.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0976   -0.2507    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0823   -0.8097   -0.3984 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.8794   -2.2380   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3812   -0.6883    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2452   -0.1783   -1.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793   -0.1918   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410   -0.2188   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6615   -0.3684   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552   -2.5398   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3963   -2.5184   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5377   -3.8609    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2519   -2.2804    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160   -3.2190   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015   -3.3497    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148   -1.1829    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -1.7624   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476   -0.6067   -2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318    1.5821   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    2.5113   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475    2.0448    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522   -0.0005    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097    0.1568    2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    2.4049    3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320    1.2451    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759    3.7394    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.9291   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    2.7976   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    1.8406   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    0.1155    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -0.3651    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    1.6768    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    2.5240    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    1.4962    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -0.0616    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    0.0366   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    1.5991   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -0.0221   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -1.0374   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472    1.1081    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960    1.7777   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6551   -0.9496   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1401    1.2719   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3604    0.4761    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5868    0.4916    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7624   -1.0603    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4374   -2.4985   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8401   -2.7915   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1864   -0.4458   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6080   -1.6277    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3134    0.1140    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8894    0.8608   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8740   -0.7665   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3574   -0.0882   -1.8675 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  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  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 24 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
M  CHG  2  27  -1  31   1
M  END


  Mrv1652308272122192D          

 42 41  0  0  0  0            999 V2000
   -5.0013    7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.0954    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.4454    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30  2  1  0  0  0  0
 30  3  1  0  0  0  0
 30  4  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  2  0  0  0  0
 32 27  1  0  0  0  0
 33 29  2  0  0  0  0
 34 29  1  0  0  0  0
 35  9  1  0  0  0  0
 36 10  1  0  0  0  0
 37 12  1  0  0  0  0
 38 13  1  0  0  0  0
 39 15  1  0  0  0  0
 40 16  1  0  0  0  0
 41 18  1  0  0  0  0
 42 19  1  0  0  0  0
M  CHG  2  30   1  34  -1
M  END
> <DATABASE_ID>
HMDB0242169

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC(=O)C(C(O)C[N+](C)(C)C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(31)28(29(33)34)27(32)25-30(2,3)4/h9-10,12-13,15-16,18-19,27-28,32H,5-8,11,14,17,20-25H2,1-4H3/b10-9-,13-12-,16-15-,19-18-

> <INCHI_KEY>
NOOVQASQKNUFLE-SNPVRQPZSA-N

> <FORMULA>
C29H49NO4

> <MOLECULAR_WEIGHT>
475.714

> <EXACT_MASS>
475.366159062

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.97293626949758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
2.8764522071949195

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.750672597283991

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.207040882283754

> <JCHEM_PKA_STRONGEST_BASIC>
-3.758217870644903

> <JCHEM_POLAR_SURFACE_AREA>
77.42999999999999

> <JCHEM_REFRACTIVITY>
169.84040000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylammonio)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242169
     RDKit          3D
Adrenoylcarnitine
 83 82  0  0  0  0  0  0  0  0999 V2000
    9.5765   -0.6678   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4574   -2.1493   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2940   -2.7647   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9481   -2.6356   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611   -1.4057   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355   -0.3056   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532    0.9173   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6953    1.5582    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052    0.8241    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    0.9224    2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342    1.8302    2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    2.8828    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    3.0001    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    2.1543    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    0.9201    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    0.6413    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.5691    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    0.8791    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445    0.6474   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839   -0.0238   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    0.8128   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    0.2060   -1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912    0.3192   -2.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0205   -0.5249   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -1.7038   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -2.7237   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601   -1.6604    1.1921 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.9079    0.3744   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0921    0.8912    0.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0976   -0.2507    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0823   -0.8097   -0.3984 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.8794   -2.2380   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3812   -0.6883    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2452   -0.1783   -1.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793   -0.1918   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410   -0.2188   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6615   -0.3684   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552   -2.5398   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3963   -2.5184   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5377   -3.8609    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2519   -2.2804    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160   -3.2190   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015   -3.3497    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148   -1.1829    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -1.7624   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476   -0.6067   -2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318    1.5821   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    2.5113   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475    2.0448    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522   -0.0005    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097    0.1568    2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    2.4049    3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320    1.2451    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759    3.7394    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.9291   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    2.7976   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    1.8406   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    0.1155    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -0.3651    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    1.6768    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    2.5240    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    1.4962    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -0.0616    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    0.0366   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    1.5991   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -0.0221   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -1.0374   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472    1.1081    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960    1.7777   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6551   -0.9496   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1401    1.2719   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3604    0.4761    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5868    0.4916    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7624   -1.0603    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4374   -2.4985   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2454   -2.6057    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8401   -2.7915   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1864   -0.4458   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6080   -1.6277    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3134    0.1140    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8894    0.8608   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8740   -0.7665   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3574   -0.0882   -1.8675 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  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  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 24 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
M  CHG  2  27  -1  31   1
M  END

HEADER    PROTEIN                                 27-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-21         0                                  
HETATM    1  C   UNK     0      -9.336  13.805   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   8.415   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.106   6.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.566   8.978   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  12.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002  11.495   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   9.955   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   9.185   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   7.645   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   6.875   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   7.645   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   6.875   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   4.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   3.025   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   2.255   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   3.025   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000   2.255   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   3.025   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   4.565   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000   5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000   6.875   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   7.645   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   6.875   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   6.875   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   7.645   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   7.645   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   6.875   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   5.335   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       9.336   7.645   0.000  0.00  0.00           N+1
HETATM   31  O   UNK     0       4.001   9.185   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   9.185   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668   4.565   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001   4.565   0.000  0.00  0.00           O-1
HETATM   35  H   UNK     0      -8.002   6.875   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.335   5.335   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.334   7.645   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.334   4.565   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.335   2.255   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.667   0.715   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.000   0.715   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.667   2.255   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   30                                                            
CONECT    3   30                                                            
CONECT    4   30                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   35                                                  
CONECT   10    9   11   36                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   37                                                  
CONECT   13   12   14   38                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   39                                                  
CONECT   16   15   17   40                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   41                                                  
CONECT   19   18   20   42                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   26                                                       
CONECT   25   27   30                                                       
CONECT   26   24   28   31                                                  
CONECT   27   25   28   32                                                  
CONECT   28   26   27   29                                                  
CONECT   29   28   33   34                                                  
CONECT   30    2    3    4   25                                             
CONECT   31   26                                                            
CONECT   32   27                                                            
CONECT   33   29                                                            
CONECT   34   29                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

COMPND    HMDB0242169
HETATM    1  C1  UNL     1       9.576  -0.668  -0.834  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.457  -2.149  -0.775  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.294  -2.765  -0.138  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.948  -2.636  -0.658  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.161  -1.406  -0.787  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.535  -0.306  -1.618  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.753   0.917  -1.293  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.695   1.558   0.001  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.405   0.824   1.202  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.449   0.922   2.084  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.334   1.830   2.154  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.199   2.883   1.194  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.251   3.000   0.311  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.116   2.154   0.038  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.876   0.920   0.736  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.832   0.641   1.482  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.293   1.569   1.734  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.565   0.879   1.210  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.345   0.647  -0.252  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.484  -0.024  -0.965  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.742   0.813  -0.860  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.882   0.206  -1.556  1.00  0.00           C  
HETATM   23  O1  UNL     1      -4.891   0.319  -2.790  1.00  0.00           O  
HETATM   24  C23 UNL     1      -6.021  -0.525  -0.949  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.542  -1.704  -0.177  1.00  0.00           C  
HETATM   26  O2  UNL     1      -5.124  -2.724  -0.762  1.00  0.00           O  
HETATM   27  O3  UNL     1      -5.560  -1.660   1.192  1.00  0.00           O1-
HETATM   28  C25 UNL     1      -6.908   0.374  -0.142  1.00  0.00           C  
HETATM   29  O4  UNL     1      -6.092   0.891   0.896  1.00  0.00           O  
HETATM   30  C26 UNL     1      -8.098  -0.251   0.468  1.00  0.00           C  
HETATM   31  N1  UNL     1      -9.082  -0.810  -0.398  1.00  0.00           N1+
HETATM   32  C27 UNL     1      -8.879  -2.238  -0.559  1.00  0.00           C  
HETATM   33  C28 UNL     1     -10.381  -0.688   0.308  1.00  0.00           C  
HETATM   34  C29 UNL     1      -9.245  -0.178  -1.668  1.00  0.00           C  
HETATM   35  H1  UNL     1       8.979  -0.192  -0.026  1.00  0.00           H  
HETATM   36  H2  UNL     1       9.341  -0.219  -1.809  1.00  0.00           H  
HETATM   37  H3  UNL     1      10.661  -0.368  -0.583  1.00  0.00           H  
HETATM   38  H4  UNL     1       9.555  -2.540  -1.856  1.00  0.00           H  
HETATM   39  H5  UNL     1      10.396  -2.518  -0.256  1.00  0.00           H  
HETATM   40  H6  UNL     1       8.538  -3.861   0.125  1.00  0.00           H  
HETATM   41  H7  UNL     1       8.252  -2.280   0.930  1.00  0.00           H  
HETATM   42  H8  UNL     1       6.916  -3.219  -1.671  1.00  0.00           H  
HETATM   43  H9  UNL     1       6.301  -3.350   0.018  1.00  0.00           H  
HETATM   44  H10 UNL     1       5.715  -1.183   0.213  1.00  0.00           H  
HETATM   45  H11 UNL     1       5.128  -1.762  -1.308  1.00  0.00           H  
HETATM   46  H12 UNL     1       6.648  -0.607  -2.727  1.00  0.00           H  
HETATM   47  H13 UNL     1       7.032   1.582  -2.164  1.00  0.00           H  
HETATM   48  H14 UNL     1       6.095   2.511  -0.097  1.00  0.00           H  
HETATM   49  H15 UNL     1       7.747   2.045   0.205  1.00  0.00           H  
HETATM   50  H16 UNL     1       7.152  -0.001   1.499  1.00  0.00           H  
HETATM   51  H17 UNL     1       5.510   0.157   2.943  1.00  0.00           H  
HETATM   52  H18 UNL     1       4.503   2.405   3.187  1.00  0.00           H  
HETATM   53  H19 UNL     1       3.432   1.245   2.427  1.00  0.00           H  
HETATM   54  H20 UNL     1       4.976   3.739   1.251  1.00  0.00           H  
HETATM   55  H21 UNL     1       3.352   3.929  -0.345  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.187   2.798  -0.050  1.00  0.00           H  
HETATM   57  H23 UNL     1       2.224   1.841  -1.081  1.00  0.00           H  
HETATM   58  H24 UNL     1       2.628   0.115   0.618  1.00  0.00           H  
HETATM   59  H25 UNL     1       0.804  -0.365   1.950  1.00  0.00           H  
HETATM   60  H26 UNL     1      -0.392   1.677   2.843  1.00  0.00           H  
HETATM   61  H27 UNL     1      -0.253   2.524   1.217  1.00  0.00           H  
HETATM   62  H28 UNL     1      -2.452   1.496   1.450  1.00  0.00           H  
HETATM   63  H29 UNL     1      -1.657  -0.062   1.788  1.00  0.00           H  
HETATM   64  H30 UNL     1      -0.418   0.037  -0.344  1.00  0.00           H  
HETATM   65  H31 UNL     1      -1.146   1.599  -0.797  1.00  0.00           H  
HETATM   66  H32 UNL     1      -2.207  -0.022  -2.055  1.00  0.00           H  
HETATM   67  H33 UNL     1      -2.597  -1.037  -0.569  1.00  0.00           H  
HETATM   68  H34 UNL     1      -3.947   1.108   0.166  1.00  0.00           H  
HETATM   69  H35 UNL     1      -3.496   1.778  -1.401  1.00  0.00           H  
HETATM   70  H36 UNL     1      -6.655  -0.950  -1.758  1.00  0.00           H  
HETATM   71  H37 UNL     1      -7.140   1.272  -0.762  1.00  0.00           H  
HETATM   72  H38 UNL     1      -6.360   0.476   1.774  1.00  0.00           H  
HETATM   73  H39 UNL     1      -8.587   0.492   1.179  1.00  0.00           H  
HETATM   74  H40 UNL     1      -7.762  -1.060   1.186  1.00  0.00           H  
HETATM   75  H41 UNL     1      -8.437  -2.499  -1.541  1.00  0.00           H  
HETATM   76  H42 UNL     1      -8.245  -2.606   0.273  1.00  0.00           H  
HETATM   77  H43 UNL     1      -9.840  -2.791  -0.450  1.00  0.00           H  
HETATM   78  H44 UNL     1     -11.186  -0.446  -0.404  1.00  0.00           H  
HETATM   79  H45 UNL     1     -10.608  -1.628   0.831  1.00  0.00           H  
HETATM   80  H46 UNL     1     -10.313   0.114   1.072  1.00  0.00           H  
HETATM   81  H47 UNL     1      -8.889   0.861  -1.668  1.00  0.00           H  
HETATM   82  H48 UNL     1      -8.874  -0.767  -2.537  1.00  0.00           H  
HETATM   83  H49 UNL     1     -10.357  -0.088  -1.867  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7    7   46
CONECT    7    8   47
CONECT    8    9   48   49
CONECT    9   10   10   50
CONECT   10   11   51
CONECT   11   12   52   53
CONECT   12   13   13   54
CONECT   13   14   55
CONECT   14   15   56   57
CONECT   15   16   16   58
CONECT   16   17   59
CONECT   17   18   60   61
CONECT   18   19   62   63
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   68   69
CONECT   22   23   23   24
CONECT   24   25   28   70
CONECT   25   26   26   27
CONECT   28   29   30   71
CONECT   29   72
CONECT   30   31   73   74
CONECT   31   32   33   34
CONECT   32   75   76   77
CONECT   33   78   79   80
CONECT   34   81   82   83
END

HMDB0242169
     RDKit          3D
Adrenoylcarnitine
 83 82  0  0  0  0  0  0  0  0999 V2000
    9.5765   -0.6678   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4574   -2.1493   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2940   -2.7647   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9481   -2.6356   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611   -1.4057   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355   -0.3056   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532    0.9173   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6953    1.5582    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052    0.8241    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    0.9224    2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342    1.8302    2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    2.8828    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    3.0001    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    2.1543    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    0.9201    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    0.6413    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.5691    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    0.8791    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445    0.6474   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839   -0.0238   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    0.8128   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    0.2060   -1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912    0.3192   -2.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0205   -0.5249   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -1.7038   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -2.7237   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601   -1.6604    1.1921 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.9079    0.3744   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0921    0.8912    0.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0976   -0.2507    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0823   -0.8097   -0.3984 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.8794   -2.2380   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3812   -0.6883    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2452   -0.1783   -1.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793   -0.1918   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410   -0.2188   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6615   -0.3684   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552   -2.5398   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3963   -2.5184   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5377   -3.8609    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2519   -2.2804    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160   -3.2190   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015   -3.3497    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148   -1.1829    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -1.7624   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476   -0.6067   -2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318    1.5821   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    2.5113   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475    2.0448    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522   -0.0005    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097    0.1568    2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    2.4049    3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320    1.2451    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759    3.7394    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.9291   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    2.7976   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    1.8406   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    0.1155    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -0.3651    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    1.6768    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    2.5240    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    1.4962    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -0.0616    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    0.0366   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    1.5991   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -0.0221   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -1.0374   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472    1.1081    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960    1.7777   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6551   -0.9496   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1401    1.2719   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3604    0.4761    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5868    0.4916    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7624   -1.0603    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4374   -2.4985   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2454   -2.6057    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8401   -2.7915   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1864   -0.4458   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6080   -1.6277    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3134    0.1140    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8894    0.8608   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8740   -0.7665   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3574   -0.0882   -1.8675 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
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  9 10  2  0
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 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
M  CHG  2  27  -1  31   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₉NO₄

Average Molecular Weight

475.714

Monoisotopic Molecular Weight

475.366159062

IUPAC Name

(9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate

Traditional Name

(9Z,12Z,15Z,18Z)-2-[1-hydroxy-2-(trimethylammonio)ethyl]-3-oxotetracosa-9,12,15,18-tetraenoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC(=O)C(C(O)C[N+](C)(C)C)C([O-])=O

InChI Identifier

InChI=1S/C29H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(31)28(29(33)34)27(32)25-30(2,3)4/h9-10,12-13,15-16,18-19,27-28,32H,5-8,11,14,17,20-25H2,1-4H3/b10-9-,13-12-,16-15-,19-18-

InChI Key

NOOVQASQKNUFLE-SNPVRQPZSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.39	ALOGPS
logP	2.88	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.43 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	169.84 m³·mol⁻¹	ChemAxon
Polarizability	56.97 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]+	234.203	30932474
DeepCCS	[M-H]-	232.378	30932474
DeepCCS	[M-2H]-	265.619	30932474
DeepCCS	[M+Na]+	239.809	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adrenoylcarnitine	[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC(=O)C(C(O)C[N+](C)(C)C)C([O-])=O	3794.6	Standard polar	33892256
Adrenoylcarnitine	[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC(=O)C(C(O)C[N+](C)(C)C)C([O-])=O	2831.5	Standard non polar	33892256
Adrenoylcarnitine	[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC(=O)C(C(O)C[N+](C)(C)C)C([O-])=O	3409.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Adrenoylcarnitine,2TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(O[Si](C)(C)C)=C(C(=O)[O-])C(C[N+](C)(C)C)O[Si](C)(C)C	3340.2	Semi standard non polar	33892256
Adrenoylcarnitine,2TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(O[Si](C)(C)C)=C(C(=O)[O-])C(C[N+](C)(C)C)O[Si](C)(C)C	3244.0	Standard non polar	33892256
Adrenoylcarnitine,2TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(O[Si](C)(C)C)=C(C(=O)[O-])C(C[N+](C)(C)C)O[Si](C)(C)C	3429.9	Standard polar	33892256
Adrenoylcarnitine,2TMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC=C(O[Si](C)(C)C)C(C(=O)[O-])C(C[N+](C)(C)C)O[Si](C)(C)C	3340.3	Semi standard non polar	33892256
Adrenoylcarnitine,2TMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC=C(O[Si](C)(C)C)C(C(=O)[O-])C(C[N+](C)(C)C)O[Si](C)(C)C	3250.1	Standard non polar	33892256
Adrenoylcarnitine,2TMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC=C(O[Si](C)(C)C)C(C(=O)[O-])C(C[N+](C)(C)C)O[Si](C)(C)C	3400.2	Standard polar	33892256
Adrenoylcarnitine,2TBDMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(O[Si](C)(C)C(C)(C)C)=C(C(=O)[O-])C(C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	3811.6	Semi standard non polar	33892256
Adrenoylcarnitine,2TBDMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(O[Si](C)(C)C(C)(C)C)=C(C(=O)[O-])C(C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	3589.6	Standard non polar	33892256
Adrenoylcarnitine,2TBDMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(O[Si](C)(C)C(C)(C)C)=C(C(=O)[O-])C(C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	3481.4	Standard polar	33892256
Adrenoylcarnitine,2TBDMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)[O-])C(C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	3808.1	Semi standard non polar	33892256
Adrenoylcarnitine,2TBDMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)[O-])C(C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	3592.4	Standard non polar	33892256
Adrenoylcarnitine,2TBDMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)[O-])C(C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	3450.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Adrenoylcarnitine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9121000000-3c7f6b9cc9b947822f30	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adrenoylcarnitine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

142470752

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for Adrenoylcarnitine (HMDB0242169)

MOL for HMDB0242169 (Adrenoylcarnitine)

3D MOL for HMDB0242169 (Adrenoylcarnitine)

3D SDF for HMDB0242169 (Adrenoylcarnitine)

3D-SDF for HMDB0242169 (Adrenoylcarnitine)

PDB for HMDB0242169 (Adrenoylcarnitine)

3D PDB for HMDB0242169 (Adrenoylcarnitine)

SMILES for HMDB0242169 (Adrenoylcarnitine)

INCHI for HMDB0242169 (Adrenoylcarnitine)

Structure for HMDB0242169 (Adrenoylcarnitine)

3D Structure for HMDB0242169 (Adrenoylcarnitine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra