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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-03-31 19:51:03 UTC

Update Date

2022-10-24 19:45:27 UTC

HMDB ID

HMDB0241816

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine

Description

3-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine is an acylcarnitine. More specifically, it is an 3-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279 ). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review (PMID: 35710135 ), acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. 3-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine is therefore classified as a very-long chain AC. As a very long-chain acylcarnitine 3-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine is generally formed in the cytoplasm from very long acyl groups synthesized by fatty acid synthases or obtained from the diet. Very-long-chain fatty acids are generally too long to be involved in mitochondrial beta-oxidation. As a result peroxisomes are the main organelle where very-long-chain fatty acids are metabolized and their acylcarnitines synthesized (PMID: 18793625 ). Altered levels of very long-chain acylcarnitines can serve as useful markers for inherited disorders of peroxisomal metabolism. The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available (PMID: 35710135 ).

Structure

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


  Mrv1652303312121512D          

 37 37  0  0  0  0            999 V2000
   -2.1154   -0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -0.7873    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4009   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -1.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695   -4.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541   -4.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -5.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -5.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -7.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710   -7.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -8.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -8.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   -8.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -7.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -7.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -3.6748    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8134   -2.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -4.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -4.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  CHG  2   3  -1  34   1
M  END

HMDB0241816
     RDKit          3D
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetr...
 82 82  0  0  0  0  0  0  0  0999 V2000
   11.3447    1.0906   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9502    0.5865   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781    0.3041    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8287    0.9644    1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6003    0.7341    2.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291    0.2215    3.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813   -0.1489    2.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803   -0.1957    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6556   -1.6448    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206   -2.0689    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -1.2813   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -1.7070    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -3.0541    0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -0.8866    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -0.8271    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -0.0945    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966    1.0426    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    0.8906    2.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705    2.3423    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    1.8900   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    2.8846   -1.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954    0.6416   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243   -0.1462   -1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -0.8704   -1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526   -0.1183   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    1.1133   -2.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4869   -0.7972   -1.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676   -0.0512   -1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4451   -0.3635   -3.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6683    0.4685   -3.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7865    0.0879   -2.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5335    1.7708   -3.7640 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.5612   -0.2639   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0570    0.0558    0.4778 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.7749   -0.4407    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0246   -0.4674    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0488    1.5057    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3879    1.6318   -2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6912    1.7649   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0233    0.2387   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853   -0.3191   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2232    1.3585   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4181   -0.4249    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2305    1.7198    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4194    0.0286    3.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8346    1.7187    3.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    0.1318    4.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -0.5071    3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    0.4826    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322    0.0181    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686   -2.3248    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -3.1596    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -1.4749   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -0.2020    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -1.5486    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -3.1406   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.3716   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -1.3934    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -0.7277    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    3.1104    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879    2.6533    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672    1.7673    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    2.8534   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258    1.0159   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -0.8541   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    0.5490   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380   -1.4235   -2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012   -1.7262   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4637    1.0556   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7755   -1.4228   -3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   -0.0859   -4.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4563    0.4129   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0166   -1.2955   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7978   -0.7157    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640    0.3173    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055   -1.4027    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0243   -1.5872    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0163   -0.1053    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7619   -0.1815    2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2941    1.7183    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8084    1.9680    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0653    1.9554    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 22 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 33 72  1  0
 33 73  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
 37 80  1  0
 37 81  1  0
 37 82  1  0
M  CHG  2  32  -1  34   1
M  END


  Mrv1652303312121512D          

 37 37  0  0  0  0            999 V2000
   -2.1154   -0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -0.7873    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4009   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -1.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695   -4.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541   -4.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -5.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -5.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -7.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710   -7.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -8.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -8.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   -8.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -7.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -7.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -3.6748    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8134   -2.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -4.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -4.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  CHG  2   3  -1  34   1
M  END
> <DATABASE_ID>
HMDB0241816

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=CCC=CCC=CCC(O)C=CC1C(CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C)C(O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H45NO7/c1-5-6-7-8-9-10-11-12-13-14-22(31)15-16-24-25(27(33)20-26(24)32)17-18-29(36)37-23(19-28(34)35)21-30(2,3)4/h6-7,9-10,12-13,15-16,22-25,27,31,33H,5,8,11,14,17-21H2,1-4H3

> <INCHI_KEY>
RYJVZAZPFBPIOE-UHFFFAOYSA-N

> <FORMULA>
C29H45NO7

> <MOLECULAR_WEIGHT>
519.679

> <EXACT_MASS>
519.319602793

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.973278628235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({3-[5-hydroxy-2-(3-hydroxytetradeca-1,5,8,11-tetraen-1-yl)-3-oxocyclopentyl]propanoyl}oxy)-4-(trimethylazaniumyl)butanoate

> <JCHEM_LOGP>
-0.8324707698050818

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.205195991558568

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.000190903707011

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6358483985657055

> <JCHEM_POLAR_SURFACE_AREA>
123.96000000000002

> <JCHEM_REFRACTIVITY>
170.8634

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-({3-[5-hydroxy-2-(3-hydroxytetradeca-1,5,8,11-tetraen-1-yl)-3-oxocyclopentyl]propanoyl}oxy)-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0241816
     RDKit          3D
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetr...
 82 82  0  0  0  0  0  0  0  0999 V2000
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   -9.7865    0.0879   -2.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0570    0.0558    0.4778 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.7749   -0.4407    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3879    1.6318   -2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6912    1.7649   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0233    0.2387   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4181   -0.4249    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2305    1.7198    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4194    0.0286    3.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8346    1.7187    3.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    0.1318    4.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -0.5071    3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    0.4826    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322    0.0181    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686   -2.3248    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -3.1596    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -1.4749   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -0.2020    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -1.5486    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -3.1406   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.3716   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -1.3934    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -0.7277    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    3.1104    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879    2.6533    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672    1.7673    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    2.8534   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258    1.0159   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -0.8541   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    0.5490   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380   -1.4235   -2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012   -1.7262   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4637    1.0556   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7755   -1.4228   -3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   -0.0859   -4.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4563    0.4129   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0166   -1.2955   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7978   -0.7157    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640    0.3173    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055   -1.4027    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0243   -1.5872    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0163   -0.1053    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7619   -0.1815    2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2941    1.7183    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8084    1.9680    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0653    1.9554    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 22 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 33 72  1  0
 33 73  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
 37 80  1  0
 37 81  1  0
 37 82  1  0
M  CHG  2  32  -1  34   1
M  END

HEADER    PROTEIN                                 31-MAR-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAR-21         0                                  
HETATM    1  O   UNK     0      -3.949  -1.470   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.615  -2.240   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.281  -1.470   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0      -2.615  -3.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.281  -4.550   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.052  -3.780   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.386  -4.550   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.386  -6.090   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.720  -3.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.053  -4.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.387  -3.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.548  -2.248   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.404  -1.218   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.054  -1.928   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.824  -3.262   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.356  -3.422   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.794  -4.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.114  -5.912   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.970  -6.943   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.290  -8.449   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.754  -8.925   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.145  -9.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.466 -10.986   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.321 -12.016   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.641 -13.523   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.106 -13.999   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.426 -15.505   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.891 -15.981   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.035 -14.950   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.500 -15.426   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.644 -14.396   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.109 -14.872   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.281  -6.090   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -2.615  -6.860   0.000  0.00  0.00           N+1
HETATM   35  C   UNK     0      -3.385  -5.526   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.845  -8.193   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.949  -7.630   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33    5   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   74    0
END

COMPND    HMDB0241816
HETATM    1  C1  UNL     1      11.345   1.091  -1.068  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.950   0.587  -0.824  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.778   0.304   0.606  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.829   0.964   1.287  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.600   0.734   2.713  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.329   0.221   3.161  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.281  -0.149   2.514  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.980  -0.196   1.068  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.656  -1.645   0.775  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.521  -2.069   0.300  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.331  -1.281  -0.051  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.114  -1.707   0.759  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.799  -3.054   0.540  1.00  0.00           O  
HETATM   14  C13 UNL     1       0.934  -0.887   0.267  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.127  -0.827   1.006  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.360  -0.094   0.709  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.397   1.043   1.719  1.00  0.00           C  
HETATM   18  O2  UNL     1      -1.440   0.891   2.922  1.00  0.00           O  
HETATM   19  C17 UNL     1      -1.370   2.342   0.994  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.160   1.890  -0.284  1.00  0.00           C  
HETATM   21  O3  UNL     1      -2.048   2.885  -1.236  1.00  0.00           O  
HETATM   22  C19 UNL     1      -1.395   0.642  -0.578  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.724  -0.146  -1.768  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.986  -0.870  -1.899  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.253  -0.118  -1.973  1.00  0.00           C  
HETATM   26  O4  UNL     1      -4.346   1.113  -2.100  1.00  0.00           O  
HETATM   27  O5  UNL     1      -5.487  -0.797  -1.900  1.00  0.00           O  
HETATM   28  C23 UNL     1      -6.668  -0.051  -1.974  1.00  0.00           C  
HETATM   29  C24 UNL     1      -7.445  -0.363  -3.246  1.00  0.00           C  
HETATM   30  C25 UNL     1      -8.668   0.469  -3.237  1.00  0.00           C  
HETATM   31  O6  UNL     1      -9.786   0.088  -2.798  1.00  0.00           O  
HETATM   32  O7  UNL     1      -8.533   1.771  -3.764  1.00  0.00           O1-
HETATM   33  C26 UNL     1      -7.561  -0.264  -0.810  1.00  0.00           C  
HETATM   34  N1  UNL     1      -7.057   0.056   0.478  1.00  0.00           N1+
HETATM   35  C27 UNL     1      -5.775  -0.441   0.832  1.00  0.00           C  
HETATM   36  C28 UNL     1      -8.025  -0.467   1.464  1.00  0.00           C  
HETATM   37  C29 UNL     1      -7.049   1.506   0.727  1.00  0.00           C  
HETATM   38  H1  UNL     1      11.388   1.632  -2.037  1.00  0.00           H  
HETATM   39  H2  UNL     1      11.691   1.765  -0.262  1.00  0.00           H  
HETATM   40  H3  UNL     1      12.023   0.239  -1.137  1.00  0.00           H  
HETATM   41  H4  UNL     1       9.785  -0.319  -1.464  1.00  0.00           H  
HETATM   42  H5  UNL     1       9.223   1.359  -1.193  1.00  0.00           H  
HETATM   43  H6  UNL     1      10.418  -0.425   1.069  1.00  0.00           H  
HETATM   44  H7  UNL     1       8.231   1.720   0.769  1.00  0.00           H  
HETATM   45  H8  UNL     1       9.419   0.029   3.080  1.00  0.00           H  
HETATM   46  H9  UNL     1       8.835   1.719   3.226  1.00  0.00           H  
HETATM   47  H10 UNL     1       7.250   0.132   4.288  1.00  0.00           H  
HETATM   48  H11 UNL     1       5.429  -0.507   3.194  1.00  0.00           H  
HETATM   49  H12 UNL     1       5.161   0.483   0.780  1.00  0.00           H  
HETATM   50  H13 UNL     1       6.832   0.018   0.414  1.00  0.00           H  
HETATM   51  H14 UNL     1       6.469  -2.325   0.999  1.00  0.00           H  
HETATM   52  H15 UNL     1       4.430  -3.160   0.138  1.00  0.00           H  
HETATM   53  H16 UNL     1       3.037  -1.475  -1.125  1.00  0.00           H  
HETATM   54  H17 UNL     1       3.417  -0.202   0.037  1.00  0.00           H  
HETATM   55  H18 UNL     1       2.246  -1.549   1.840  1.00  0.00           H  
HETATM   56  H19 UNL     1       1.674  -3.141  -0.451  1.00  0.00           H  
HETATM   57  H20 UNL     1       1.011  -0.372  -0.679  1.00  0.00           H  
HETATM   58  H21 UNL     1      -0.102  -1.393   1.973  1.00  0.00           H  
HETATM   59  H22 UNL     1      -2.266  -0.728   0.879  1.00  0.00           H  
HETATM   60  H23 UNL     1      -1.988   3.110   1.477  1.00  0.00           H  
HETATM   61  H24 UNL     1      -0.388   2.653   0.649  1.00  0.00           H  
HETATM   62  H25 UNL     1      -3.167   1.767   0.110  1.00  0.00           H  
HETATM   63  H26 UNL     1      -1.162   2.853  -1.629  1.00  0.00           H  
HETATM   64  H27 UNL     1      -0.326   1.016  -0.743  1.00  0.00           H  
HETATM   65  H28 UNL     1      -0.860  -0.854  -1.952  1.00  0.00           H  
HETATM   66  H29 UNL     1      -1.641   0.549  -2.656  1.00  0.00           H  
HETATM   67  H30 UNL     1      -2.938  -1.423  -2.898  1.00  0.00           H  
HETATM   68  H31 UNL     1      -3.101  -1.726  -1.178  1.00  0.00           H  
HETATM   69  H32 UNL     1      -6.464   1.056  -2.063  1.00  0.00           H  
HETATM   70  H33 UNL     1      -7.776  -1.423  -3.264  1.00  0.00           H  
HETATM   71  H34 UNL     1      -6.868  -0.086  -4.149  1.00  0.00           H  
HETATM   72  H35 UNL     1      -8.456   0.413  -0.968  1.00  0.00           H  
HETATM   73  H36 UNL     1      -8.017  -1.296  -0.819  1.00  0.00           H  
HETATM   74  H37 UNL     1      -5.798  -0.716   1.931  1.00  0.00           H  
HETATM   75  H38 UNL     1      -4.964   0.317   0.781  1.00  0.00           H  
HETATM   76  H39 UNL     1      -5.505  -1.403   0.339  1.00  0.00           H  
HETATM   77  H40 UNL     1      -8.024  -1.587   1.352  1.00  0.00           H  
HETATM   78  H41 UNL     1      -9.016  -0.105   1.142  1.00  0.00           H  
HETATM   79  H42 UNL     1      -7.762  -0.182   2.490  1.00  0.00           H  
HETATM   80  H43 UNL     1      -7.294   1.718   1.784  1.00  0.00           H  
HETATM   81  H44 UNL     1      -7.808   1.968   0.065  1.00  0.00           H  
HETATM   82  H45 UNL     1      -6.065   1.955   0.530  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4    4   43
CONECT    4    5   44
CONECT    5    6   45   46
CONECT    6    7    7   47
CONECT    7    8   48
CONECT    8    9   49   50
CONECT    9   10   10   51
CONECT   10   11   52
CONECT   11   12   53   54
CONECT   12   13   14   55
CONECT   13   56
CONECT   14   15   15   57
CONECT   15   16   58
CONECT   16   17   22   59
CONECT   17   18   18   19
CONECT   19   20   60   61
CONECT   20   21   22   62
CONECT   21   63
CONECT   22   23   64
CONECT   23   24   65   66
CONECT   24   25   67   68
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   33   69
CONECT   29   30   70   71
CONECT   30   31   31   32
CONECT   33   34   72   73
CONECT   34   35   36   37
CONECT   35   74   75   76
CONECT   36   77   78   79
CONECT   37   80   81   82
END

HMDB0241816
     RDKit          3D
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetr...
 82 82  0  0  0  0  0  0  0  0999 V2000
   11.3447    1.0906   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9502    0.5865   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781    0.3041    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8287    0.9644    1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6003    0.7341    2.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291    0.2215    3.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813   -0.1489    2.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803   -0.1957    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6556   -1.6448    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206   -2.0689    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -1.2813   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -1.7070    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -3.0541    0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -0.8866    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -0.8271    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -0.0945    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966    1.0426    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    0.8906    2.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705    2.3423    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    1.8900   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    2.8846   -1.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954    0.6416   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243   -0.1462   -1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -0.8704   -1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526   -0.1183   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    1.1133   -2.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4869   -0.7972   -1.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676   -0.0512   -1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4451   -0.3635   -3.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6683    0.4685   -3.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7865    0.0879   -2.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5335    1.7708   -3.7640 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.5612   -0.2639   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0570    0.0558    0.4778 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.7749   -0.4407    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0246   -0.4674    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0488    1.5057    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3879    1.6318   -2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6912    1.7649   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0233    0.2387   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853   -0.3191   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2232    1.3585   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4181   -0.4249    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2305    1.7198    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4194    0.0286    3.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8346    1.7187    3.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    0.1318    4.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -0.5071    3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    0.4826    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322    0.0181    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686   -2.3248    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -3.1596    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -1.4749   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -0.2020    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -1.5486    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -3.1406   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.3716   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -1.3934    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -0.7277    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    3.1104    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879    2.6533    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672    1.7673    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    2.8534   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258    1.0159   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -0.8541   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    0.5490   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380   -1.4235   -2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012   -1.7262   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4637    1.0556   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7755   -1.4228   -3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   -0.0859   -4.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4563    0.4129   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0166   -1.2955   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7978   -0.7157    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640    0.3173    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055   -1.4027    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0243   -1.5872    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0163   -0.1053    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7619   -0.1815    2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2941    1.7183    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8084    1.9680    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0653    1.9554    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 22 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 33 72  1  0
 33 73  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
 37 80  1  0
 37 81  1  0
 37 82  1  0
M  CHG  2  32  -1  34   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₅NO₇

Average Molecular Weight

519.679

Monoisotopic Molecular Weight

519.319602793

IUPAC Name

3-({3-[5-hydroxy-2-(3-hydroxytetradeca-1,5,8,11-tetraen-1-yl)-3-oxocyclopentyl]propanoyl}oxy)-4-(trimethylazaniumyl)butanoate

Traditional Name

3-({3-[5-hydroxy-2-(3-hydroxytetradeca-1,5,8,11-tetraen-1-yl)-3-oxocyclopentyl]propanoyl}oxy)-4-(trimethylammonio)butanoate

CAS Registry Number

Not Available

SMILES

CCC=CCC=CCC=CCC(O)C=CC1C(CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C)C(O)CC1=O

InChI Identifier

InChI=1S/C29H45NO7/c1-5-6-7-8-9-10-11-12-13-14-22(31)15-16-24-25(27(33)20-26(24)32)17-18-29(36)37-23(19-28(34)35)21-30(2,3)4/h6-7,9-10,12-13,15-16,22-25,27,31,33H,5,8,11,14,17-21H2,1-4H3

InChI Key

RYJVZAZPFBPIOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Acyl carnitines

Alternative Parents

Substituents

Acyl-carnitine
Dicarboxylic acid or derivatives
Cyclopentanol
Tetraalkylammonium salt
Quaternary ammonium salt
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid salt
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	-0.83	ChemAxon
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	123.96 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	170.86 m³·mol⁻¹	ChemAxon
Polarizability	58.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	216.279	30932474
DeepCCS	[M-H]-	213.019	30932474
DeepCCS	[M-2H]-	247.845	30932474
DeepCCS	[M+Na]+	224.012	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.39 minutes	32390414
Predicted by Siyang on May 30, 2022	16.2679 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.08 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2720.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	181.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	218.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	182.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	674.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	480.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	576.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1604.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	557.8 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	1873.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	404.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	452.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	355.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	132.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine	CCC=CCC=CCC=CCC(O)C=CC1C(CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C)C(O)CC1=O	4370.1	Standard polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine	CCC=CCC=CCC=CCC(O)C=CC1C(CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C)C(O)CC1=O	2883.8	Standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine	CCC=CCC=CCC=CCC(O)C=CC1C(CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C)C(O)CC1=O	3635.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,1TMS,isomer #1	CCC=CCC=CCC=CCC(C=CC1C(=O)CC(O)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C	3743.1	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,1TMS,isomer #2	CCC=CCC=CCC=CCC(O)C=CC1C(=O)CC(O[Si](C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	3702.8	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,1TMS,isomer #3	CCC=CCC=CCC=CCC(O)C=CC1=C(O[Si](C)(C)C)CC(O)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	3714.2	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,1TMS,isomer #4	CCC=CCC=CCC=CCC(O)C=CC1C(O[Si](C)(C)C)=CC(O)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	3721.2	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,2TMS,isomer #1	CCC=CCC=CCC=CCC(C=CC1C(=O)CC(O[Si](C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C	3668.9	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,2TMS,isomer #2	CCC=CCC=CCC=CCC(C=CC1=C(O[Si](C)(C)C)CC(O)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C	3729.8	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,2TMS,isomer #3	CCC=CCC=CCC=CCC(C=CC1C(O[Si](C)(C)C)=CC(O)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C	3688.6	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,2TMS,isomer #4	CCC=CCC=CCC=CCC(O)C=CC1=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	3685.5	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,2TMS,isomer #5	CCC=CCC=CCC=CCC(O)C=CC1C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	3703.9	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,3TMS,isomer #1	CCC=CCC=CCC=CCC(C=CC1=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C	3658.5	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,3TMS,isomer #1	CCC=CCC=CCC=CCC(C=CC1=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C	3560.6	Standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,3TMS,isomer #1	CCC=CCC=CCC=CCC(C=CC1=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C	4075.6	Standard polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,3TMS,isomer #2	CCC=CCC=CCC=CCC(C=CC1C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C	3643.5	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,3TMS,isomer #2	CCC=CCC=CCC=CCC(C=CC1C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C	3455.8	Standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,3TMS,isomer #2	CCC=CCC=CCC=CCC(C=CC1C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C	4028.4	Standard polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,1TBDMS,isomer #1	CCC=CCC=CCC=CCC(C=CC1C(=O)CC(O)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	3976.4	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,1TBDMS,isomer #2	CCC=CCC=CCC=CCC(O)C=CC1C(=O)CC(O[Si](C)(C)C(C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	3925.5	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,1TBDMS,isomer #3	CCC=CCC=CCC=CCC(O)C=CC1=C(O[Si](C)(C)C(C)(C)C)CC(O)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	3962.1	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,1TBDMS,isomer #4	CCC=CCC=CCC=CCC(O)C=CC1C(O[Si](C)(C)C(C)(C)C)=CC(O)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	3964.0	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,2TBDMS,isomer #1	CCC=CCC=CCC=CCC(C=CC1C(=O)CC(O[Si](C)(C)C(C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	4111.3	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,2TBDMS,isomer #2	CCC=CCC=CCC=CCC(C=CC1=C(O[Si](C)(C)C(C)(C)C)CC(O)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	4188.9	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,2TBDMS,isomer #3	CCC=CCC=CCC=CCC(C=CC1C(O[Si](C)(C)C(C)(C)C)=CC(O)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	4150.4	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,2TBDMS,isomer #4	CCC=CCC=CCC=CCC(O)C=CC1=C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	4125.7	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,2TBDMS,isomer #5	CCC=CCC=CCC=CCC(O)C=CC1C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	4159.4	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,3TBDMS,isomer #1	CCC=CCC=CCC=CCC(C=CC1=C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	4257.5	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,3TBDMS,isomer #1	CCC=CCC=CCC=CCC(C=CC1=C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	4048.1	Standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,3TBDMS,isomer #1	CCC=CCC=CCC=CCC(C=CC1=C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	4092.1	Standard polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,3TBDMS,isomer #2	CCC=CCC=CCC=CCC(C=CC1C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	4259.0	Semi standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,3TBDMS,isomer #2	CCC=CCC=CCC=CCC(C=CC1C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	3912.0	Standard non polar	33892256
3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine,3TBDMS,isomer #2	CCC=CCC=CCC=CCC(C=CC1C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	4059.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine 10V, Positive-QTOF	Not Available	2021-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine 20V, Positive-QTOF	Not Available	2021-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine 40V, Positive-QTOF	Not Available	2021-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine 10V, Positive-QTOF	splash10-00di-0000090000-16ce29dfa43e7da51113	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine 20V, Positive-QTOF	splash10-0079-9000050000-05b45cdb2c3142f9fad9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine 40V, Positive-QTOF	splash10-000i-9000000000-e9262cbaff8cb4ad0ba6	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Acylcarnitine 3-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine		Not Available

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

Not Available

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

Blazenovic I, Kind T, Sa MR, Ji J, Vaniya A, Wancewicz B, Roberts BS, Torbasinovic H, Lee T, Mehta SS, Showalter MR, Song H, Kwok J, Jahn D, Kim J, Fiehn O: Structure Annotation of All Mass Spectra in Untargeted Metabolomics. Anal Chem. 2019 Feb 5;91(3):2155-2162. doi: 10.1021/acs.analchem.8b04698. Epub 2019 Jan 16. [PubMed:30608141 ]
FRITZ IB: Action of carnitine on long chain fatty acid oxidation by liver. Am J Physiol. 1959 Aug;197:297-304. doi: 10.1152/ajplegacy.1959.197.2.297. [PubMed:13825279 ]
Duranti G, Boenzi S, Rizzo C, Rava L, Di Ciommo V, Carrozzo R, Meschini MC, Johnson DW, Dionisi-Vici C: Urine acylcarnitine analysis by ESI-MS/MS: a new tool for the diagnosis of peroxisomal biogenesis disorders. Clin Chim Acta. 2008 Dec;398(1-2):86-9. doi: 10.1016/j.cca.2008.08.018. Epub 2008 Aug 28. [PubMed:18793625 ]
Yu D, Zhou L, Xuan Q, Wang L, Zhao X, Lu X, Xu G: Strategy for Comprehensive Identification of Acylcarnitines Based on Liquid Chromatography-High-Resolution Mass Spectrometry. Anal Chem. 2018 May 1;90(9):5712-5718. doi: 10.1021/acs.analchem.7b05471. Epub 2018 Apr 20. [PubMed:29651844 ]
Yan X, Markey SP, Marupaka R, Dong Q, Cooper BT, Mirokhin YA, Wallace WE, Stein SE: Mass Spectral Library of Acylcarnitines Derived from Human Urine. Anal Chem. 2020 May 5;92(9):6521-6528. doi: 10.1021/acs.analchem.0c00129. Epub 2020 Apr 23. [PubMed:32271007 ]
Zuniga A, Li L: Ultra-high performance liquid chromatography tandem mass spectrometry for comprehensive analysis of urinary acylcarnitines. Anal Chim Acta. 2011 Mar 9;689(1):77-84. doi: 10.1016/j.aca.2011.01.018. Epub 2011 Jan 18. [PubMed:21338760 ]
Dambrova M, Makrecka-Kuka M, Kuka J, Vilskersts R, Nordberg D, Attwood MM, Smesny S, Sen ZD, Guo AC, Oler E, Tian S, Zheng J, Wishart DS, Liepinsh E, Schioth HB: Acylcarnitines: Nomenclature, Biomarkers, Therapeutic Potential, Drug Targets, and Clinical Trials. Pharmacol Rev. 2022 Jul;74(3):506-551. doi: 10.1124/pharmrev.121.000408. [PubMed:35710135 ]

Showing metabocard for 3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine (HMDB0241816)

MOL for HMDB0241816 (3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine)

3D MOL for HMDB0241816 (3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine)

3D SDF for HMDB0241816 (3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine)

3D-SDF for HMDB0241816 (3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine)

PDB for HMDB0241816 (3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine)

3D PDB for HMDB0241816 (3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine)

SMILES for HMDB0241816 (3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine)

INCHI for HMDB0241816 (3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine)

Structure for HMDB0241816 (3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine)

3D Structure for HMDB0241816 (3-[(1S,2R,5S)-5-Hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoylcarnitine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra

NMR Spectra