Hmdb loader

Showing metabocard for Vaccenyl carnitine (HMDB0006351)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-23 01:33:43 UTC
Update Date2022-03-07 02:49:31 UTC
HMDB IDHMDB0006351
Secondary Accession Numbers
  • HMDB0006207
  • HMDB06207
  • HMDB06351
Metabolite Identification
Common NameVaccenyl carnitine
DescriptionVaccenyl carnitine is a long-chain acyl fatty acid derivative ester of carnitine. Long-chain acyl fatty acid derivatives accumulate in the cytosol and serum of patients suffering of mitochondrial carnitine palmitoyltransferase II (CPT II, EC 2.3.1.12) deficiency, the most common inherited disorder of lipid metabolism in adults. carnitine palmitoyltransferase II deficiency is an autosomal recessive disorder of fatty acid metabolism presenting as two clinical phenotypes: (i) a severe infantile hepatocardiomuscular form and (ii) a milder adult muscular form. Energy production from long-chain fatty acids (LCFAs) requires the transport of LCFAs into the mitochondrial matrix. This transport is carnitine-dependent and involves translocation machinery. mitochondrial fatty acid oxidation disorders cause hypoglycaemia, hepatic dysfunction, myopathy, cardiomyopathy and encephalopathy. Patients with end-stage renal disease (ESRD) undergoing long-term haemodialysis exhibit elevated acylcarnitine concentrations. (PMID: 11999976 , 10682306 , 15025677 , 16168195 ).
Structure
Data?1582752382
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006351 (Vaccenyl carnitine)


  Mrv1652307191923442D          

 30 29  0  0  1  0            999 V2000
   14.2152   -3.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297   -3.1401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5007   -3.1401    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.7863   -2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0882   -3.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9132   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6442   -3.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3587   -3.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3587   -2.3151    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.0732   -3.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9434   -2.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2277   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421   -1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6566   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3711   -1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0855   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8000   -1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5145   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2289   -1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2289   -0.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132   -1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7987   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843   -1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6553   -1.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408   -2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -1.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -1.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829   -2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  2  0  0  0  0
  7  8  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 19 20  2  0  0  0  0
 21 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
  2 11  1  1  0  0  0
M  CHG  2   3   1   9  -1
M  END
Download

3D MOL for HMDB0006351 (Vaccenyl carnitine)

HMDB0006351
     RDKit          3D
Vaccenyl carnitine
 77 76  0  0  0  0  0  0  0  0999 V2000
    7.8040    2.6400   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4090    1.9500    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023    0.4660    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0607   -0.2762   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848   -0.2505   -1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1933   -0.9725   -1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331   -0.5931   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -1.5271   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958   -1.2140    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -2.1001    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -1.7552    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -2.6223    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -2.5088   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -1.1117   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -0.6727    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    0.7051   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400    1.2848    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    0.4684    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -0.5039   -0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2396    0.7410    1.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201   -0.0258    0.8652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6332   -0.6728    2.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8287   -1.5192    2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0052   -1.1027    2.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6664   -2.8960    2.1725 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.6267    0.8116    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5846    1.5994   -0.5983 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.8065    2.4233   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4723    2.5020   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6846    0.8042   -1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381    3.6510    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498    2.9357   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177    2.1613   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    2.2948    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4483    2.3664    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9461    0.2026    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.1139    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0730   -1.3825    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1753   -0.0562   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2560   -0.7111   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3662    0.7756   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631   -0.8955   -2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683   -2.1107   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870    0.3687   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376   -2.4981   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457   -0.1458    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -1.3070    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -3.1481    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946   -2.0084   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.9491    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -0.6710    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566   -2.4179    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -3.6773    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -3.1405   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -2.9521   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -1.1056   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -0.3610   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -1.4495   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -0.6489    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471    1.4225   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    0.6497   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369    2.3542    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    1.3026    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330   -0.8298    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7792    0.1992    2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194   -1.1788    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7061    1.5362    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5681    0.2549    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7647    3.1796    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6243    1.6952   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0237    2.8265   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898    2.1306   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0555    2.8067    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8329    3.4477   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7051    0.4839   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3914   -0.0377   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1473    1.4521   -2.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 21 64  1  6
 22 65  1  0
 22 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
M  CHG  2  25  -1  27   1
M  END
Download

3D SDF for HMDB0006351 (Vaccenyl carnitine)


  Mrv1652307191923442D          

 30 29  0  0  1  0            999 V2000
   14.2152   -3.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297   -3.1401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5007   -3.1401    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.7863   -2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0882   -3.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9132   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6442   -3.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3587   -3.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3587   -2.3151    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.0732   -3.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9434   -2.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2277   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421   -1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6566   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3711   -1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0855   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8000   -1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5145   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2289   -1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2289   -0.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132   -1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7987   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843   -1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6553   -1.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408   -2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -1.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -1.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829   -2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  2  0  0  0  0
  7  8  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 19 20  2  0  0  0  0
 21 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
  2 11  1  1  0  0  0
M  CHG  2   3   1   9  -1
M  END
> <DATABASE_ID>
HMDB0006351

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C\CCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h10-11,23H,5-9,12-22H2,1-4H3/b11-10+/t23-/m0/s1

> <INCHI_KEY>
HOAMADDCQBUDDY-YSESTWPTSA-N

> <FORMULA>
C25H47NO4

> <MOLECULAR_WEIGHT>
425.654

> <EXACT_MASS>
425.350508997

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.25959350757603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(11E)-octadec-11-enoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.5607635275282545

> <ALOGPS_LOGS>
-7.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022335

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
147.39530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(11E)-octadec-11-enoyloxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006351 (Vaccenyl carnitine)

HMDB0006351
     RDKit          3D
Vaccenyl carnitine
 77 76  0  0  0  0  0  0  0  0999 V2000
    7.8040    2.6400   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4090    1.9500    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023    0.4660    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0607   -0.2762   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848   -0.2505   -1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1933   -0.9725   -1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331   -0.5931   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -1.5271   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958   -1.2140    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -2.1001    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -1.7552    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -2.6223    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -2.5088   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -1.1117   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -0.6727    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    0.7051   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400    1.2848    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    0.4684    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -0.5039   -0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2396    0.7410    1.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201   -0.0258    0.8652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6332   -0.6728    2.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8287   -1.5192    2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0052   -1.1027    2.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6664   -2.8960    2.1725 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.6267    0.8116    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5846    1.5994   -0.5983 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.8065    2.4233   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4723    2.5020   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6846    0.8042   -1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381    3.6510    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498    2.9357   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177    2.1613   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    2.2948    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4483    2.3664    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9461    0.2026    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.1139    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0730   -1.3825    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1753   -0.0562   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2560   -0.7111   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3662    0.7756   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631   -0.8955   -2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683   -2.1107   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870    0.3687   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376   -2.4981   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457   -0.1458    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -1.3070    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -3.1481    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946   -2.0084   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.9491    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -0.6710    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566   -2.4179    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -3.6773    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -3.1405   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -2.9521   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -1.1056   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -0.3610   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -1.4495   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -0.6489    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471    1.4225   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    0.6497   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369    2.3542    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    1.3026    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330   -0.8298    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7792    0.1992    2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194   -1.1788    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7061    1.5362    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5681    0.2549    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7647    3.1796    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6243    1.6952   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0237    2.8265   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898    2.1306   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0555    2.8067    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8329    3.4477   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7051    0.4839   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3914   -0.0377   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1473    1.4521   -2.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 21 64  1  6
 22 65  1  0
 22 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
M  CHG  2  25  -1  27   1
M  END
Download

PDB for HMDB0006351 (Vaccenyl carnitine)

HEADER    PROTEIN                                 19-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-19         0                                  
HETATM    1  C   UNK     0      26.535  -6.632   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.869  -5.862   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      25.201  -5.862   0.000  0.00  0.00           N+1
HETATM    4  C   UNK     0      23.868  -5.092   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.431  -7.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.971  -4.528   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.203  -6.632   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.536  -5.862   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      30.536  -4.322   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      31.870  -6.632   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      27.894  -4.037   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      17.225  -4.037   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.559  -3.267   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.892  -4.037   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.226  -3.267   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.560  -4.037   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.893  -3.267   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.227  -4.037   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.561  -3.267   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.561  -1.727   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.891  -3.267   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.558  -4.037   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.224  -3.267   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.890  -4.037   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.557  -3.267   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.223  -4.037   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.889  -3.267   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.556  -4.037   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.222  -3.267   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.888  -4.037   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    7   11                                                  
CONECT    3    1    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    2    8                                                       
CONECT    8    9   10    7                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11   19    2                                                       
CONECT   12   13   21                                                       
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   11   20                                                  
CONECT   20   19                                                            
CONECT   21   12   22                                                       
CONECT   22   21   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                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END
Download

3D PDB for HMDB0006351 (Vaccenyl carnitine)

COMPND    HMDB0006351
HETATM    1  C1  UNL     1       7.804   2.640  -0.347  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.409   1.950   0.806  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.402   0.466   0.871  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.061  -0.276  -0.221  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.485  -0.250  -1.581  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.193  -0.973  -1.742  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.033  -0.593  -0.952  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.480  -1.527  -0.142  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.296  -1.214   0.693  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.118  -2.100   0.360  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.943  -1.755   1.223  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.755  -2.622   0.915  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.278  -2.509  -0.496  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.149  -1.112  -0.874  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.301  -0.673   0.042  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.716   0.705  -0.341  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.840   1.285   0.470  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.061   0.468   0.311  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.067  -0.504  -0.459  1.00  0.00           O  
HETATM   20  O2  UNL     1      -5.240   0.741   1.000  1.00  0.00           O  
HETATM   21  C19 UNL     1      -6.420  -0.026   0.865  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.633  -0.673   2.241  1.00  0.00           C  
HETATM   23  C21 UNL     1      -7.829  -1.519   2.294  1.00  0.00           C  
HETATM   24  O3  UNL     1      -9.005  -1.103   2.442  1.00  0.00           O  
HETATM   25  O4  UNL     1      -7.666  -2.896   2.172  1.00  0.00           O1-
HETATM   26  C22 UNL     1      -7.627   0.812   0.594  1.00  0.00           C  
HETATM   27  N1  UNL     1      -7.585   1.599  -0.598  1.00  0.00           N1+
HETATM   28  C23 UNL     1      -8.806   2.423  -0.571  1.00  0.00           C  
HETATM   29  C24 UNL     1      -6.472   2.502  -0.702  1.00  0.00           C  
HETATM   30  C25 UNL     1      -7.685   0.804  -1.806  1.00  0.00           C  
HETATM   31  H1  UNL     1       7.438   3.651   0.037  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.550   2.936  -1.129  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.918   2.161  -0.735  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.830   2.295   1.729  1.00  0.00           H  
HETATM   35  H5  UNL     1       9.448   2.366   1.048  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.946   0.203   1.843  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.366   0.114   1.063  1.00  0.00           H  
HETATM   38  H8  UNL     1       9.073  -1.383   0.086  1.00  0.00           H  
HETATM   39  H9  UNL     1      10.175  -0.056  -0.257  1.00  0.00           H  
HETATM   40  H10 UNL     1       9.256  -0.711  -2.270  1.00  0.00           H  
HETATM   41  H11 UNL     1       8.366   0.776  -2.004  1.00  0.00           H  
HETATM   42  H12 UNL     1       6.863  -0.896  -2.844  1.00  0.00           H  
HETATM   43  H13 UNL     1       7.368  -2.111  -1.685  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.587   0.369  -0.990  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.938  -2.498  -0.134  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.046  -0.146   0.533  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.521  -1.307   1.783  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.419  -3.148   0.551  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.895  -2.008  -0.717  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.221  -1.949   2.282  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.708  -0.671   1.158  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.057  -2.418   1.616  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.062  -3.677   1.080  1.00  0.00           H  
HETATM   54  H24 UNL     1      -0.657  -3.141  -0.561  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.967  -2.952  -1.237  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.459  -1.106  -1.924  1.00  0.00           H  
HETATM   57  H27 UNL     1       0.647  -0.361  -0.745  1.00  0.00           H  
HETATM   58  H28 UNL     1      -2.054  -1.449  -0.049  1.00  0.00           H  
HETATM   59  H29 UNL     1      -0.915  -0.649   1.085  1.00  0.00           H  
HETATM   60  H30 UNL     1      -0.847   1.422  -0.354  1.00  0.00           H  
HETATM   61  H31 UNL     1      -2.001   0.650  -1.436  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.037   2.354   0.196  1.00  0.00           H  
HETATM   63  H33 UNL     1      -2.496   1.303   1.528  1.00  0.00           H  
HETATM   64  H34 UNL     1      -6.233  -0.830   0.146  1.00  0.00           H  
HETATM   65  H35 UNL     1      -6.779   0.199   2.944  1.00  0.00           H  
HETATM   66  H36 UNL     1      -5.719  -1.179   2.601  1.00  0.00           H  
HETATM   67  H37 UNL     1      -7.706   1.536   1.452  1.00  0.00           H  
HETATM   68  H38 UNL     1      -8.568   0.255   0.600  1.00  0.00           H  
HETATM   69  H39 UNL     1      -8.765   3.180   0.225  1.00  0.00           H  
HETATM   70  H40 UNL     1      -9.624   1.695  -0.312  1.00  0.00           H  
HETATM   71  H41 UNL     1      -9.024   2.827  -1.565  1.00  0.00           H  
HETATM   72  H42 UNL     1      -5.690   2.131  -1.402  1.00  0.00           H  
HETATM   73  H43 UNL     1      -6.055   2.807   0.284  1.00  0.00           H  
HETATM   74  H44 UNL     1      -6.833   3.448  -1.168  1.00  0.00           H  
HETATM   75  H45 UNL     1      -6.705   0.484  -2.201  1.00  0.00           H  
HETATM   76  H46 UNL     1      -8.391  -0.038  -1.638  1.00  0.00           H  
HETATM   77  H47 UNL     1      -8.147   1.452  -2.581  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    8   44
CONECT    8    9   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   26   64
CONECT   22   23   65   66
CONECT   23   24   24   25
CONECT   26   27   67   68
CONECT   27   28   29   30
CONECT   28   69   70   71
CONECT   29   72   73   74
CONECT   30   75   76   77
END
Download

SMILES for HMDB0006351 (Vaccenyl carnitine)

CCCCCC\C=C\CCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
Download

INCHI for HMDB0006351 (Vaccenyl carnitine)

InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h10-11,23H,5-9,12-22H2,1-4H3/b11-10+/t23-/m0/s1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
O-(trans-Vaccenoyl)-D-carnitineChEBI
O-[(e)-Vaccenoyl]-D-carnitineChEBI
Acylcarnitine C18:1HMDB
R-(11E Octadecenoyl) carnitineHMDB
Chemical FormulaC25H47NO4
Average Molecular Weight425.654
Monoisotopic Molecular Weight425.350508997
IUPAC Name(3S)-3-[(11E)-octadec-11-enoyloxy]-4-(trimethylazaniumyl)butanoate
Traditional Name(3S)-3-[(11E)-octadec-11-enoyloxy]-4-(trimethylammonio)butanoate
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C\CCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
InChI Identifier
InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h10-11,23H,5-9,12-22H2,1-4H3/b11-10+/t23-/m0/s1
InChI KeyHOAMADDCQBUDDY-YSESTWPTSA-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
  • 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
Not AvailableNot Available
Physical Properties
StateSolid
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
Water Solubility6.5e-06 g/LALOGPS
logP2ALOGPS
logP2.56ChemAxon
logS-7.9ALOGPS
pKa (Strongest Acidic)4.22ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity147.4 m³·mol⁻¹ChemAxon
Polarizability53.26 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]+220.67630932474
DeepCCS[M-H]-217.41630932474
DeepCCS[M-2H]-251.66630932474
DeepCCS[M+Na]+228.17330932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. Predicted by Afia on May 17, 2022.9.67 minutes32390414
Predicted by Siyang on May 30, 202222.5241 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.85 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid57.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3115.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid288.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid257.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid195.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid680.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1023.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid819.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)525.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2468.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid659.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2324.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid592.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid527.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate284.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA185.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Vaccenyl carnitineCCCCCC\C=C\CCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C3140.8Standard polar33892256
Vaccenyl carnitineCCCCCC\C=C\CCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C2620.5Standard non polar33892256
Vaccenyl carnitineCCCCCC\C=C\CCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C2889.9Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
  • Mitochondria
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 IDFDB023900
KNApSAcK IDNot Available
Chemspider ID64808356
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG ID2614385
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound132274114
PDB IDNot Available
ChEBI ID136372
Food Biomarker OntologyNot Available
VMH IDOCDECECRN
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Reuter SE, Evans AM, Faull RJ, Chace DH, Fornasini G: Impact of haemodialysis on individual endogenous plasma acylcarnitine concentrations in end-stage renal disease. Ann Clin Biochem. 2005 Sep;42(Pt 5):387-93. [PubMed:16168195 ]
  2. Gempel K, Kiechl S, Hofmann S, Lochmuller H, Kiechl-Kohlendorfer U, Willeit J, Sperl W, Rettinger A, Bieger I, Pongratz D, Gerbitz KD, Bauer MF: Screening for carnitine palmitoyltransferase II deficiency by tandem mass spectrometry. J Inherit Metab Dis. 2002 Feb;25(1):17-27. [PubMed:11999976 ]
  3. Shen JJ, Matern D, Millington DS, Hillman S, Feezor MD, Bennett MJ, Qumsiyeh M, Kahler SG, Chen YT, Van Hove JL: Acylcarnitines in fibroblasts of patients with long-chain 3-hydroxyacyl-CoA dehydrogenase deficiency and other fatty acid oxidation disorders. J Inherit Metab Dis. 2000 Feb;23(1):27-44. [PubMed:10682306 ]
  4. Spiekerkoetter U, Tokunaga C, Wendel U, Mayatepek E, Exil V, Duran M, Wijburg FA, Wanders RJ, Strauss AW: Changes in blood carnitine and acylcarnitine profiles of very long-chain acyl-CoA dehydrogenase-deficient mice subjected to stress. Eur J Clin Invest. 2004 Mar;34(3):191-6. [PubMed:15025677 ]