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Showing metabocard for (10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine (HMDB0241386)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusPredicted
Creation Date2021-03-31 18:48:37 UTC
Update Date2022-10-24 19:44:58 UTC
HMDB IDHMDB0241386
Secondary Accession NumbersNone
Metabolite Identification
Common Name(10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine
Description(10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine is an acylcarnitine. More specifically, it is an (10Z,12E)-4-hydroxytetradeca-10,12-dienoic 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. (10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine is therefore classified as a long chain AC. As a long-chain acylcarnitine (10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine is generally formed through esterification with long-chain fatty acids obtained from the diet. The main function of most long-chain acylcarnitines is to ensure long chain fatty acid transport into the mitochondria (PMID: 22804748 ). Altered levels of long-chain acylcarnitines can serve as useful markers for inherited disorders of long-chain fatty acid metabolism. Carnitine palmitoyltransferase I (CPT I, EC:2.3.1.21) is involved in the synthesis of long-chain acylcarnitines (more than C12) on the mitochondrial outer membrane. Elevated serum/plasma levels of long-chain acylcarnitines are not only markers for incomplete FA oxidation but also are indicators of altered carbohydrate and lipid metabolism. High serum concentrations of long-chain acylcarnitines in the postprandial or fed state are markers of insulin resistance and arise from insulin's inability to inhibit CPT-1-dependent fatty acid metabolism in muscles and the heart (PMID: 19073774 ). Increased intracellular content of long-chain acylcarnitines is thought to serve as a feedback inhibition mechanism of insulin action (PMID: 23258903 ). In healthy subjects, increased concentrations of insulin effectively inhibits long-chain acylcarnitine production. Several studies have also found increased levels of circulating long-chain acylcarnitines in chronic heart failure patients (PMID: 26796394 ). 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
Data?1620722452
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0241386 ((10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine)


  Mrv1652303312120482D          

 27 26  0  0  0  0            999 V2000
    2.0921    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    4.5079    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    1.6204    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3941    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    1.2079    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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  CHG  2   3  -1  24   1
M  END
Download

3D MOL for HMDB0241386 ((10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine)

HMDB0241386
     RDKit          3D
(10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine
 64 63  0  0  0  0  0  0  0  0999 V2000
    6.2989    0.0365    3.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0239   -1.1152    3.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765   -1.6368    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388   -1.0730    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080   -1.6016   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683   -1.0698   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925    0.0999   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    0.6727   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -0.3377   -1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    0.1670   -2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752    1.3504   -1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    1.0893   -0.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    1.8758   -2.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    0.9422   -3.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487    0.4001   -2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080    0.5479   -2.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -0.3247   -1.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -0.8684   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -2.4055   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608   -3.0181    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -3.3486    1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9895   -3.2644    0.1294 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.6309   -0.4735    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178    0.8756    1.3870 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.2704    1.7967    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988    0.9786    2.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    1.4374    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    0.8510    2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -0.2594    4.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063    0.4828    4.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8152   -1.5629    3.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524   -2.4860    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826   -0.2155    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -2.4388   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -1.9006   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529   -0.8202   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    0.9082   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -0.2723    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    0.9985   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    1.6183   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -0.7544   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -1.1812   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -0.6650   -2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.4250   -3.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    2.1656   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    0.8129    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198    2.1552   -3.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    2.8547   -2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    0.0623   -3.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926    1.4515   -4.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -0.5860   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -2.7470   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687   -2.6818   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996   -0.8659    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -1.0676    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712    2.7000    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    2.2188   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642    1.3871   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    2.0218    2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649    0.6053    3.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448    0.3179    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829    2.2697    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    0.6561    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    1.8093    2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
M  CHG  2  22  -1  24   1
M  END
Download

3D SDF for HMDB0241386 ((10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine)


  Mrv1652303312120482D          

 27 26  0  0  0  0            999 V2000
    2.0921    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    4.5079    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    1.6204    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3941    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    1.2079    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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  CHG  2   3  -1  24   1
M  END
> <DATABASE_ID>
HMDB0241386

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-11-12-13-18(23)14-15-21(26)27-19(16-20(24)25)17-22(2,3)4/h5-8,18-19,23H,9-17H2,1-4H3

> <INCHI_KEY>
RSQOMYNEXFGITF-UHFFFAOYSA-N

> <FORMULA>
C21H37NO5

> <MOLECULAR_WEIGHT>
383.529

> <EXACT_MASS>
383.267173295

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.27806380474246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-hydroxytetradeca-10,12-dienoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <JCHEM_LOGP>
-0.9661513161384133

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.240898036827783

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1024343170720465

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6934312006775407

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
131.7774

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-hydroxytetradeca-10,12-dienoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0241386 ((10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine)

HMDB0241386
     RDKit          3D
(10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine
 64 63  0  0  0  0  0  0  0  0999 V2000
    6.2989    0.0365    3.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0239   -1.1152    3.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765   -1.6368    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388   -1.0730    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080   -1.6016   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683   -1.0698   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925    0.0999   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    0.6727   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -0.3377   -1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    0.1670   -2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752    1.3504   -1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    1.0893   -0.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    1.8758   -2.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    0.9422   -3.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487    0.4001   -2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080    0.5479   -2.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -0.3247   -1.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -0.8684   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -2.4055   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608   -3.0181    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -3.3486    1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9895   -3.2644    0.1294 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.6309   -0.4735    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178    0.8756    1.3870 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.2704    1.7967    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988    0.9786    2.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    1.4374    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    0.8510    2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -0.2594    4.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063    0.4828    4.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8152   -1.5629    3.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524   -2.4860    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826   -0.2155    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -2.4388   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -1.9006   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529   -0.8202   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    0.9082   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -0.2723    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    0.9985   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    1.6183   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -0.7544   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -1.1812   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -0.6650   -2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.4250   -3.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    2.1656   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    0.8129    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198    2.1552   -3.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    2.8547   -2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    0.0623   -3.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926    1.4515   -4.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -0.5860   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -2.7470   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687   -2.6818   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996   -0.8659    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -1.0676    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712    2.7000    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    2.2188   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642    1.3871   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    2.0218    2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649    0.6053    3.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448    0.3179    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829    2.2697    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    0.6561    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    1.8093    2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
M  CHG  2  22  -1  24   1
M  END
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PDB for HMDB0241386 ((10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine)

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       3.905   8.415   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.239   7.645   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.573   8.415   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       5.239   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.906   6.105   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.241   7.645   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.244   5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.578   6.105   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.573   3.795   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       5.239   3.025   0.000  0.00  0.00           N+1
HETATM   25  C   UNK     0       4.469   4.358   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.009   1.691   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.905   2.255   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   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    5   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END
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3D PDB for HMDB0241386 ((10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine)

COMPND    HMDB0241386
HETATM    1  C1  UNL     1       6.299   0.036   3.640  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.024  -1.115   3.084  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.776  -1.637   1.897  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.739  -1.073   1.060  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.508  -1.602  -0.112  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.468  -1.070  -0.999  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.792   0.100  -0.341  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.722   0.673  -1.247  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.674  -0.338  -1.553  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.579   0.167  -2.447  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.175   1.350  -1.871  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.778   1.089  -0.681  1.00  0.00           O  
HETATM   13  C12 UNL     1      -1.146   1.876  -2.880  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.179   0.942  -3.363  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.149   0.400  -2.431  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.408   0.548  -2.574  1.00  0.00           O  
HETATM   17  O3  UNL     1      -2.808  -0.325  -1.307  1.00  0.00           O  
HETATM   18  C15 UNL     1      -3.707  -0.868  -0.398  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.720  -2.405  -0.500  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.661  -3.018   0.446  1.00  0.00           C  
HETATM   21  O4  UNL     1      -4.288  -3.349   1.602  1.00  0.00           O  
HETATM   22  O5  UNL     1      -5.990  -3.264   0.129  1.00  0.00           O1-
HETATM   23  C18 UNL     1      -3.631  -0.473   1.014  1.00  0.00           C  
HETATM   24  N1  UNL     1      -3.818   0.876   1.387  1.00  0.00           N1+
HETATM   25  C19 UNL     1      -4.270   1.797   0.405  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.799   0.979   2.496  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.585   1.437   1.961  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.110   0.851   2.911  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.301  -0.259   4.061  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.906   0.483   4.455  1.00  0.00           H  
HETATM   31  H4  UNL     1       7.815  -1.563   3.699  1.00  0.00           H  
HETATM   32  H5  UNL     1       7.352  -2.486   1.553  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.183  -0.215   1.452  1.00  0.00           H  
HETATM   34  H7  UNL     1       6.076  -2.439  -0.453  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.735  -1.901  -1.146  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.853  -0.820  -2.011  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.513   0.908  -0.078  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.349  -0.272   0.611  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.267   0.999  -2.181  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.331   1.618  -0.820  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.238  -0.754  -0.644  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.148  -1.181  -2.097  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.139  -0.665  -2.606  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.046   0.425  -3.417  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.601   2.166  -1.748  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.148   0.813   0.004  1.00  0.00           H  
HETATM   47  H20 UNL     1      -0.520   2.155  -3.781  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.538   2.855  -2.524  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.641   0.062  -3.828  1.00  0.00           H  
HETATM   50  H23 UNL     1      -2.693   1.451  -4.234  1.00  0.00           H  
HETATM   51  H24 UNL     1      -4.738  -0.586  -0.772  1.00  0.00           H  
HETATM   52  H25 UNL     1      -2.687  -2.747  -0.239  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.869  -2.682  -1.554  1.00  0.00           H  
HETATM   54  H27 UNL     1      -2.700  -0.866   1.531  1.00  0.00           H  
HETATM   55  H28 UNL     1      -4.442  -1.068   1.547  1.00  0.00           H  
HETATM   56  H29 UNL     1      -4.671   2.700   0.965  1.00  0.00           H  
HETATM   57  H30 UNL     1      -3.503   2.219  -0.253  1.00  0.00           H  
HETATM   58  H31 UNL     1      -5.164   1.387  -0.097  1.00  0.00           H  
HETATM   59  H32 UNL     1      -5.159   2.022   2.533  1.00  0.00           H  
HETATM   60  H33 UNL     1      -4.365   0.605   3.431  1.00  0.00           H  
HETATM   61  H34 UNL     1      -5.645   0.318   2.167  1.00  0.00           H  
HETATM   62  H35 UNL     1      -2.183   2.270   1.348  1.00  0.00           H  
HETATM   63  H36 UNL     1      -1.788   0.656   1.994  1.00  0.00           H  
HETATM   64  H37 UNL     1      -2.707   1.809   2.974  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   31
CONECT    3    4   32
CONECT    4    5    5   33
CONECT    5    6   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   13   45
CONECT   12   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   23   51
CONECT   19   20   52   53
CONECT   20   21   21   22
CONECT   23   24   54   55
CONECT   24   25   26   27
CONECT   25   56   57   58
CONECT   26   59   60   61
CONECT   27   62   63   64
END
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SMILES for HMDB0241386 ((10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine)

CC=CC=CCCCCCC(O)CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
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INCHI for HMDB0241386 ((10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine)

InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-11-12-13-18(23)14-15-21(26)27-19(16-20(24)25)17-22(2,3)4/h5-8,18-19,23H,9-17H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC21H37NO5
Average Molecular Weight383.529
Monoisotopic Molecular Weight383.267173295
IUPAC Name3-[(4-hydroxytetradeca-10,12-dienoyl)oxy]-4-(trimethylazaniumyl)butanoate
Traditional Name3-[(4-hydroxytetradeca-10,12-dienoyl)oxy]-4-(trimethylammonio)butanoate
CAS Registry NumberNot Available
SMILES
CC=CC=CCCCCCC(O)CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
InChI Identifier
InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-11-12-13-18(23)14-15-21(26)27-19(16-20(24)25)17-22(2,3)4/h5-8,18-19,23H,9-17H2,1-4H3
InChI KeyRSQOMYNEXFGITF-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentAcyl carnitines
Alternative Parents
Substituents
  • Acyl-carnitine
  • Dicarboxylic acid or derivatives
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Secondary alcohol
  • 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 acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological location
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.97ChemAxon
pKa (Strongest Acidic)4.1ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area86.66 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity131.78 m³·mol⁻¹ChemAxon
Polarizability45.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+195.52830932474
DeepCCS[M-H]-191.50830932474
DeepCCS[M-2H]-228.05130932474
DeepCCS[M+Na]+204.34330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitineCC=CC=CCCCCCC(O)CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C3699.8Standard polar33892256
(10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitineCC=CC=CCCCCCC(O)CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C2528.8Standard non polar33892256
(10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitineCC=CC=CCCCCCC(O)CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C2682.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine,1TMS,isomer #1CC=CC=CCCCCCC(CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C2781.8Semi standard non polar33892256
(10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine,1TBDMS,isomer #1CC=CC=CCCCCCC(CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C2994.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine 10V, Positive-QTOFNot Available2021-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine 20V, Positive-QTOFNot Available2021-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine 40V, Positive-QTOFNot Available2021-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine 10V, Positive-QTOFsplash10-001i-0009000000-25c2db346e4877a52c822021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine 20V, Positive-QTOFsplash10-0019-9005000000-6ffa7ee4e5ee878cc6e12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (10Z,12E)-4-Hydroxytrtradeca-10,12-dienylcarnitine 40V, Positive-QTOFsplash10-000i-9000000000-e9262cbaff8cb4ad0ba62021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. 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 ]
  3. Reuter SE, Evans AM: Carnitine and acylcarnitines: pharmacokinetic, pharmacological and clinical aspects. Clin Pharmacokinet. 2012 Sep 1;51(9):553-72. doi: 10.1007/BF03261931. [PubMed:22804748 ]
  4. Bruce CR, Hoy AJ, Turner N, Watt MJ, Allen TL, Carpenter K, Cooney GJ, Febbraio MA, Kraegen EW: Overexpression of carnitine palmitoyltransferase-1 in skeletal muscle is sufficient to enhance fatty acid oxidation and improve high-fat diet-induced insulin resistance. Diabetes. 2009 Mar;58(3):550-8. doi: 10.2337/db08-1078. Epub 2008 Dec 10. [PubMed:19073774 ]
  5. Schooneman MG, Vaz FM, Houten SM, Soeters MR: Acylcarnitines: reflecting or inflicting insulin resistance? Diabetes. 2013 Jan;62(1):1-8. doi: 10.2337/db12-0466. [PubMed:23258903 ]
  6. Ahmad T, Kelly JP, McGarrah RW, Hellkamp AS, Fiuzat M, Testani JM, Wang TS, Verma A, Samsky MD, Donahue MP, Ilkayeva OR, Bowles DE, Patel CB, Milano CA, Rogers JG, Felker GM, O'Connor CM, Shah SH, Kraus WE: Prognostic Implications of Long-Chain Acylcarnitines in Heart Failure and Reversibility With Mechanical Circulatory Support. J Am Coll Cardiol. 2016 Jan 26;67(3):291-9. doi: 10.1016/j.jacc.2015.10.079. [PubMed:26796394 ]
  7. 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 ]
  8. 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 ]
  9. 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 ]
  10. 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 ]