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Showing metabocard for Tetradeca-5,8,11-trienedioylcarnitine (HMDB0241416)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusPredicted
Creation Date2021-03-31 18:52:58 UTC
Update Date2022-10-24 19:45:01 UTC
HMDB IDHMDB0241416
Secondary Accession NumbersNone
Metabolite Identification
Common NameTetradeca-5,8,11-trienedioylcarnitine
DescriptionTetradeca-5,8,11-trienedioylcarnitine is an acylcarnitine. More specifically, it is an tetradeca-5,8,11-trienedioic 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. Tetradeca-5,8,11-trienedioylcarnitine is therefore classified as a long chain AC. As a long-chain acylcarnitine Tetradeca-5,8,11-trienedioylcarnitine 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?1620749593
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0241416 (Tetradeca-5,8,11-trienedioylcarnitine)


  Mrv1652303312120532D          

 28 27  0  0  0  0            999 V2000
    0.3316    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.1914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    6.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    6.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4586    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    3.4914    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
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  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  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  CHG  2   3  -1  25   1
M  END
Download

3D MOL for HMDB0241416 (Tetradeca-5,8,11-trienedioylcarnitine)

HMDB0241416
     RDKit          3D
Tetradeca-5,8,11-trienedioylcarnitine
 61 60  0  0  0  0  0  0  0  0999 V2000
   -5.4207    1.0790   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011    0.6881    0.8831 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.2743    1.2663    1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819    1.3233    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460   -0.7227    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -1.5619    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073   -3.0383    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054   -3.6401    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8661   -3.0250    0.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301   -4.9880    1.0368 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2127   -1.1752   -0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -0.8459   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -0.8796   -2.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -0.4492   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723   -0.1361   -3.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    0.2639   -3.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -0.8558   -2.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -0.8769   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    0.2888   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    0.6620   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211    0.6440    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    1.0095   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545   -0.0632    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283   -0.0170    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9936    1.1286    2.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    1.5676    2.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1540    0.9598    1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8774    2.6168    2.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811    0.3031   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1295    1.9629   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    1.4289   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3123    0.8129    2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1005    2.3424    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2164    1.0494    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202    2.4229    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355    0.9539    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    1.0850    2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -0.8594    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510   -1.1083    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0891   -1.5063   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902   -3.5721   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961   -3.1577    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -1.3266   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175    0.4379   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    0.7686   -3.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -0.9746   -3.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023    0.3902   -4.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993    1.2015   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -1.7990   -3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -1.7988   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870    1.1752   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    0.0735    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    0.9424   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145    0.3651    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0887    1.9343    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826    1.2685   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7655   -1.0006   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3602   -0.9232    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    1.9804    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7384    0.8975    3.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7956    3.0070    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 28 61  1  0
M  CHG  2   2   1  10  -1
M  END
Download

3D SDF for HMDB0241416 (Tetradeca-5,8,11-trienedioylcarnitine)


  Mrv1652303312120532D          

 28 27  0  0  0  0            999 V2000
    0.3316    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.1914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    6.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    6.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4586    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    3.4914    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
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  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  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  CHG  2   3  -1  25   1
M  END
> <DATABASE_ID>
HMDB0241416

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H33NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h4,6-7,9-10,12,18H,5,8,11,13-17H2,1-3H3,(H-,23,24,25,26)

> <INCHI_KEY>
MSYGQESTRZQQFZ-UHFFFAOYSA-N

> <FORMULA>
C21H33NO6

> <MOLECULAR_WEIGHT>
395.496

> <EXACT_MASS>
395.230787787

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.44704013996501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(13-carboxytrideca-5,8,11-trienoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <JCHEM_LOGP>
-1.2615962108050802

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.903782805915595

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.130705733140303

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057304580706141

> <JCHEM_POLAR_SURFACE_AREA>
103.73

> <JCHEM_REFRACTIVITY>
132.88989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(13-carboxytrideca-5,8,11-trienoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0241416 (Tetradeca-5,8,11-trienedioylcarnitine)

HMDB0241416
     RDKit          3D
Tetradeca-5,8,11-trienedioylcarnitine
 61 60  0  0  0  0  0  0  0  0999 V2000
   -5.4207    1.0790   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011    0.6881    0.8831 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.2743    1.2663    1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819    1.3233    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460   -0.7227    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -1.5619    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073   -3.0383    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054   -3.6401    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8661   -3.0250    0.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301   -4.9880    1.0368 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2127   -1.1752   -0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -0.8459   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -0.8796   -2.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -0.4492   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723   -0.1361   -3.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    0.2639   -3.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -0.8558   -2.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -0.8769   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    0.2888   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    0.6620   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211    0.6440    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    1.0095   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545   -0.0632    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283   -0.0170    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9936    1.1286    2.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    1.5676    2.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1540    0.9598    1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8774    2.6168    2.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811    0.3031   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1295    1.9629   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    1.4289   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3123    0.8129    2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1005    2.3424    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2164    1.0494    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202    2.4229    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355    0.9539    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    1.0850    2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -0.8594    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510   -1.1083    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0891   -1.5063   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902   -3.5721   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961   -3.1577    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -1.3266   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175    0.4379   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    0.7686   -3.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -0.9746   -3.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023    0.3902   -4.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993    1.2015   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -1.7990   -3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -1.7988   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870    1.1752   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    0.0735    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    0.9424   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145    0.3651    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0887    1.9343    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826    1.2685   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7655   -1.0006   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3602   -0.9232    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    1.9804    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7384    0.8975    3.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7956    3.0070    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 28 61  1  0
M  CHG  2   2   1  10  -1
M  END
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PDB for HMDB0241416 (Tetradeca-5,8,11-trienedioylcarnitine)

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       0.619   0.357   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.953   1.127   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.286   0.357   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.956   4.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.289   5.747   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.289   7.287   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.956   8.057   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.956   9.597   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.622  10.367   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.622  11.907   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.956  12.677   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.288  12.677   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.953   5.747   0.000  0.00  0.00           N+1
HETATM   26  C   UNK     0       2.723   7.081   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.183   4.414   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.619   6.517   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   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    5   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END
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3D PDB for HMDB0241416 (Tetradeca-5,8,11-trienedioylcarnitine)

COMPND    HMDB0241416
HETATM    1  C1  UNL     1      -5.421   1.079  -0.468  1.00  0.00           C  
HETATM    2  N1  UNL     1      -5.201   0.688   0.883  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -6.274   1.266   1.712  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.982   1.323   1.382  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.146  -0.723   1.135  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.547  -1.562   0.067  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.507  -3.038   0.412  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.805  -3.640   0.633  1.00  0.00           C  
HETATM    9  O1  UNL     1      -6.866  -3.025   0.483  1.00  0.00           O  
HETATM   10  O2  UNL     1      -5.830  -4.988   1.037  1.00  0.00           O1-
HETATM   11  O3  UNL     1      -3.213  -1.175  -0.172  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.810  -0.846  -1.453  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.603  -0.880  -2.421  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.392  -0.449  -1.631  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.172  -0.136  -3.091  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.306   0.264  -3.215  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.139  -0.856  -2.774  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.010  -0.877  -1.787  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.298   0.289  -0.925  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.757   0.662  -1.038  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.521   0.644   0.028  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.952   1.010  -0.081  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.854  -0.063   0.323  1.00  0.00           C  
HETATM   24  C19 UNL     1       7.728  -0.017   1.289  1.00  0.00           C  
HETATM   25  C20 UNL     1       7.994   1.129   2.181  1.00  0.00           C  
HETATM   26  C21 UNL     1       9.405   1.568   2.053  1.00  0.00           C  
HETATM   27  O5  UNL     1      10.154   0.960   1.261  1.00  0.00           O  
HETATM   28  O6  UNL     1       9.877   2.617   2.788  1.00  0.00           O  
HETATM   29  H1  UNL     1      -5.981   0.303  -1.027  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.130   1.963  -0.460  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.503   1.429  -0.989  1.00  0.00           H  
HETATM   32  H4  UNL     1      -6.312   0.813   2.701  1.00  0.00           H  
HETATM   33  H5  UNL     1      -6.101   2.342   1.831  1.00  0.00           H  
HETATM   34  H6  UNL     1      -7.216   1.049   1.149  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.120   2.423   1.280  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.136   0.954   0.778  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.823   1.085   2.455  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.539  -0.859   2.076  1.00  0.00           H  
HETATM   39  H11 UNL     1      -6.151  -1.108   1.400  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.089  -1.506  -0.903  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.990  -3.572  -0.437  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.896  -3.158   1.355  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.756  -1.327  -1.375  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.117   0.438  -1.032  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.765   0.769  -3.364  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.419  -0.975  -3.744  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.502   0.390  -4.317  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.399   1.202  -2.671  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.011  -1.799  -3.351  1.00  0.00           H  
HETATM   50  H22 UNL     1       2.575  -1.799  -1.561  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.687   1.175  -1.167  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.077   0.074   0.151  1.00  0.00           H  
HETATM   53  H25 UNL     1       4.162   0.942  -2.001  1.00  0.00           H  
HETATM   54  H26 UNL     1       4.115   0.365   0.981  1.00  0.00           H  
HETATM   55  H27 UNL     1       6.089   1.934   0.471  1.00  0.00           H  
HETATM   56  H28 UNL     1       6.183   1.269  -1.158  1.00  0.00           H  
HETATM   57  H29 UNL     1       6.766  -1.001  -0.269  1.00  0.00           H  
HETATM   58  H30 UNL     1       8.360  -0.923   1.489  1.00  0.00           H  
HETATM   59  H31 UNL     1       7.359   1.980   1.904  1.00  0.00           H  
HETATM   60  H32 UNL     1       7.738   0.897   3.242  1.00  0.00           H  
HETATM   61  H33 UNL     1      10.796   3.007   2.734  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4    5
CONECT    3   32   33   34
CONECT    4   35   36   37
CONECT    5    6   38   39
CONECT    6    7   11   40
CONECT    7    8   41   42
CONECT    8    9    9   10
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   18   49
CONECT   18   19   50
CONECT   19   20   51   52
CONECT   20   21   21   53
CONECT   21   22   54
CONECT   22   23   55   56
CONECT   23   24   24   57
CONECT   24   25   58
CONECT   25   26   59   60
CONECT   26   27   27   28
CONECT   28   61
END
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SMILES for HMDB0241416 (Tetradeca-5,8,11-trienedioylcarnitine)

C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCC=CCC=CCC=CCC(O)=O
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INCHI for HMDB0241416 (Tetradeca-5,8,11-trienedioylcarnitine)

InChI=1S/C21H33NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h4,6-7,9-10,12,18H,5,8,11,13-17H2,1-3H3,(H-,23,24,25,26)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC21H33NO6
Average Molecular Weight395.496
Monoisotopic Molecular Weight395.230787787
IUPAC Name3-[(13-carboxytrideca-5,8,11-trienoyl)oxy]-4-(trimethylazaniumyl)butanoate
Traditional Name3-[(13-carboxytrideca-5,8,11-trienoyl)oxy]-4-(trimethylammonio)butanoate
CAS Registry NumberNot Available
SMILES
C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCC=CCC=CCC=CCC(O)=O
InChI Identifier
InChI=1S/C21H33NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h4,6-7,9-10,12,18H,5,8,11,13-17H2,1-3H3,(H-,23,24,25,26)
InChI KeyMSYGQESTRZQQFZ-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
  • Tricarboxylic acid or derivatives
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • 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
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
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-1.3ChemAxon
pKa (Strongest Acidic)4.13ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area103.73 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity132.89 m³·mol⁻¹ChemAxon
Polarizability42.45 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]+174.89130932474
DeepCCS[M-H]-172.60430932474
DeepCCS[M-2H]-205.87130932474
DeepCCS[M+Na]+180.85530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tetradeca-5,8,11-trienedioylcarnitineC[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCC=CCC=CCC=CCC(O)=O4142.8Standard polar33892256
Tetradeca-5,8,11-trienedioylcarnitineC[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCC=CCC=CCC=CCC(O)=O2290.3Standard non polar33892256
Tetradeca-5,8,11-trienedioylcarnitineC[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCC=CCC=CCC=CCC(O)=O2787.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tetradeca-5,8,11-trienedioylcarnitine,1TMS,isomer #1C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCC=CCC=CCC=CCC(=O)O[Si](C)(C)C2826.6Semi standard non polar33892256
Tetradeca-5,8,11-trienedioylcarnitine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC=CCC=CCC=CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C3082.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tetradeca-5,8,11-trienedioylcarnitine 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 - Tetradeca-5,8,11-trienedioylcarnitine 10V, Positive-QTOFNot Available2021-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradeca-5,8,11-trienedioylcarnitine 20V, Positive-QTOFNot Available2021-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradeca-5,8,11-trienedioylcarnitine 40V, Positive-QTOFNot Available2021-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradeca-5,8,11-trienedioylcarnitine 10V, Positive-QTOFsplash10-0002-0009000000-8b981922c1ab7945702f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradeca-5,8,11-trienedioylcarnitine 20V, Positive-QTOFsplash10-000j-9005000000-956ddca216835cc685712021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradeca-5,8,11-trienedioylcarnitine 40V, Positive-QTOFsplash10-000i-9000000000-e9262cbaff8cb4ad0ba62021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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 ]