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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (111)transporters (1) Show 112 proteins XML

enzymes (111)transporters (1) Show 112 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 00:43:18 UTC

Update Date

2022-03-07 02:49:19 UTC

HMDB ID

HMDB0003571

Secondary Accession Numbers

HMDB03571

Metabolite Identification

Common Name

Lauroyl-CoA

Description

Lauroyl-CoA, also known as dodecanoyl-CoA or C12:0-CoA, belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Thus, lauroyl-CoA is considered to be a fatty ester lipid molecule. A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lauric (dodecanoic) acid. Lauroyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Lauroyl-CoA exists in all living species, ranging from bacteria to humans. In humans, lauroyl-CoA is involved in the metabolic disorder called the mitochondrial beta-oxidation of long chain saturated fatty acids pathway. Outside of the human body, Lauroyl-CoA has been detected, but not quantified in, several different foods, such as oval-leaf huckleberries, guava, bamboo shoots, red bell peppers, and calabash. This could make lauroyl-CoA a potential biomarker for the consumption of these foods.

Structure

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

ChEBI
  Mrv1652308111919252D          

 61 63  0  0  1  0            999 V2000
   15.7725  -19.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1051  -18.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5175  -19.8384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4376  -19.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6926  -19.8384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0025  -20.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0268  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123  -23.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834  -23.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3407  -21.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978  -22.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3407  -21.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118  -21.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262  -20.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0551  -19.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282  -18.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3407  -19.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7532  -18.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262  -19.7947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9117  -19.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696  -19.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4196  -19.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0696  -19.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5946  -18.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5946  -20.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2446  -18.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2446  -20.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5946  -19.3822    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.2446  -19.3822    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.6530  -18.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2076  -20.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3826  -21.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0326  -21.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2076  -21.3309    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.2076  -22.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5570  -18.7989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1703  -19.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8927  -18.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8847  -18.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1703  -20.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7132  -18.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5992  -19.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8847  -20.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5992  -20.1758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3136  -18.9383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4841  -23.0948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9130  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6275  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3420  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0564  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7709  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4854  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1998  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9143  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6287  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3433  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0577  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1986  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1986  -24.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 60  1  0  0  0  0
 60 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  2  0  0  0  0
M  END

HMDB0003571
     RDKit          3D
Lauroyl-CoA
119121  0  0  0  0  0  0  0  0999 V2000
   14.3476   -2.2390    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3498   -1.2418    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0837   -0.3925   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    0.6323   -1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0552    0.0020   -2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1808    1.0763   -2.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6351    2.0201   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7596    1.3187   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    0.7437   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030    0.0146   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2693    0.8144    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4465    1.9945    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694    2.8357    1.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197    2.3584   -1.1125 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    3.8221   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915    3.6884   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    3.0048    1.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    1.5973    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    0.9419    0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    0.8806    2.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -0.6064    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -0.8063    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032   -2.0830    1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -3.0482    1.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342   -2.4388    1.2833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0542   -3.8431    1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -1.9261   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049   -0.4339   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -2.5717   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -2.2445   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -1.5709    1.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059   -1.7749    1.3956 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4275   -0.9874    2.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750   -3.4209    1.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -1.2768    0.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5788   -0.9742    0.7478 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4679   -0.1534    2.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1989   -2.5062    1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5910   -0.2961   -0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5392    0.5520    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4509    1.0739   -0.9012 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0862    0.0230   -1.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4034   -0.0376   -1.2043 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8688   -1.4046   -1.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2043   -2.2201   -2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5823   -3.4163   -1.6111 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5011   -3.4056   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7666   -4.3447    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2282   -5.6381    0.3949 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5772   -3.9953    1.9793 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1333   -2.7456    2.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8847   -1.8572    1.3431 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0447   -2.1130    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5204    0.7580    0.0687 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.8103    1.2200    0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5662    1.9206   -0.2886 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1106    2.6845   -1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3929    4.2768   -0.8357 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.6764    4.8034   -1.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4380    4.4607    0.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1229    5.2308   -1.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0130   -2.4732    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434   -1.7356    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3845   -3.1770    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5448   -1.8277   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0009   -0.6269    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9387    0.1209   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5307   -1.0612   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8197    1.1601   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8808    1.4045   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4373   -0.6309   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4478   -0.6277   -3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4195    0.5389   -3.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223    1.6256   -3.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4129    2.6141   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9592    2.7202   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2991    0.5313   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4088    2.0716   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8270   -0.0012   -2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426    1.5846   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581   -0.8699   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7993   -0.3848   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374    1.0948    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.1071    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    4.2545   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    4.6040   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    4.7207    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    3.1601   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    3.5339    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814    1.0422    2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264    1.2565    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121   -0.9801    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -1.1280    3.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    0.0314    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405   -2.0128    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -4.3199    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -0.1191   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    0.0662    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -0.1371   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -2.5289   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -2.1371   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -3.6495   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -1.8271   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -3.3155    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -3.5978    2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5801   -2.9626    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0573    0.1060    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9559    1.4349    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8484    1.6427   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0477    0.5249   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1763   -1.9565   -3.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2127   -5.8249    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5800   -6.4453    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9748   -2.4479    3.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0641    0.2971    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2991    0.5558    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2859    2.4612    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3432    4.1695    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4059    6.0366   -1.8692 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  1  0
  8  9  1  0
  9 10  1  0
 10 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  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
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 43 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 58 61  1  0
 56 41  1  0
 53 44  1  0
 53 47  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  2 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  5 71  1  0
  5 72  1  0
  6 73  1  0
  6 74  1  0
  7 75  1  0
  7 76  1  0
  8 77  1  0
  8 78  1  0
  9 79  1  0
  9 80  1  0
 10 81  1  0
 10 82  1  0
 11 83  1  0
 11 84  1  0
 15 85  1  0
 15 86  1  0
 16 87  1  0
 16 88  1  0
 17 89  1  0
 20 90  1  0
 20 91  1  0
 21 92  1  0
 21 93  1  0
 22 94  1  0
 25 95  1  1
 26 96  1  0
 28 97  1  0
 28 98  1  0
 28 99  1  0
 29100  1  0
 29101  1  0
 29102  1  0
 30103  1  0
 30104  1  0
 34105  1  0
 38106  1  0
 40107  1  0
 40108  1  0
 41109  1  6
 43110  1  6
 45111  1  0
 49112  1  0
 49113  1  0
 51114  1  0
 54115  1  1
 55116  1  0
 56117  1  1
 60118  1  0
 61119  1  0
M  END

ChEBI
  Mrv1652308111919252D          

 61 63  0  0  1  0            999 V2000
   15.7725  -19.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1051  -18.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5175  -19.8384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4376  -19.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6926  -19.8384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0025  -20.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0268  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123  -23.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834  -23.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3407  -21.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978  -22.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3407  -21.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118  -21.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262  -20.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0551  -19.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282  -18.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3407  -19.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7532  -18.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262  -19.7947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9117  -19.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696  -19.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4196  -19.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0696  -19.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5946  -18.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5946  -20.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2446  -18.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2446  -20.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5946  -19.3822    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.2446  -19.3822    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.6530  -18.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2076  -20.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3826  -21.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0326  -21.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2076  -21.3309    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.2076  -22.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5570  -18.7989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1703  -19.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8927  -18.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8847  -18.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1703  -20.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7132  -18.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5992  -19.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8847  -20.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5992  -20.1758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3136  -18.9383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4841  -23.0948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9130  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6275  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3420  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0564  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7709  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4854  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1998  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9143  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6287  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3433  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0577  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1986  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1986  -24.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 60  1  0  0  0  0
 60 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003571

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1

> <INCHI_KEY>
YMCXGHLSVALICC-GMHMEAMDSA-N

> <FORMULA>
C33H58N7O17P3S

> <MOLECULAR_WEIGHT>
949.837

> <EXACT_MASS>
949.282273691

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
91.94081506274604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(dodecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
-1.1799652811479617

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776185

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398224

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
218.24390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lauroyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003571
     RDKit          3D
Lauroyl-CoA
119121  0  0  0  0  0  0  0  0999 V2000
   14.3476   -2.2390    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3498   -1.2418    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0837   -0.3925   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    0.6323   -1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0552    0.0020   -2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1808    1.0763   -2.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6351    2.0201   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7596    1.3187   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    0.7437   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030    0.0146   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2693    0.8144    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4465    1.9945    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694    2.8357    1.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197    2.3584   -1.1125 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    3.8221   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915    3.6884   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    3.0048    1.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    1.5973    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    0.9419    0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    0.8806    2.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -0.6064    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -0.8063    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032   -2.0830    1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -3.0482    1.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342   -2.4388    1.2833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0542   -3.8431    1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -1.9261   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049   -0.4339   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -2.5717   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -2.2445   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -1.5709    1.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059   -1.7749    1.3956 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4275   -0.9874    2.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750   -3.4209    1.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -1.2768    0.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9592    2.7202   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7993   -0.3848   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374    1.0948    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.1071    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    4.2545   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    4.6040   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    4.7207    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    3.1601   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    3.5339    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814    1.0422    2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264    1.2565    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121   -0.9801    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -1.1280    3.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    0.0314    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405   -2.0128    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -4.3199    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -0.1191   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    0.0662    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -0.1371   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -2.5289   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -2.1371   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -3.6495   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -1.8271   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -3.3155    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -3.5978    2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5801   -2.9626    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0573    0.1060    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8484    1.6427   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0641    0.2971    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3432    4.1695    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4059    6.0366   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-AUG-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: ChEBI                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-AUG-19         0                                  
HETATM    1  C   UNK     0      29.442 -35.567   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      28.196 -34.662   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      28.966 -37.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.950 -35.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.426 -37.032   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      29.871 -38.278   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.850 -43.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.237 -43.880   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      15.516 -43.880   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      14.183 -43.110   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.849 -43.880   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.569 -40.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.183 -41.570   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      15.569 -39.260   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      12.902 -39.260   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.236 -38.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.903 -36.950   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.799 -34.847   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.569 -36.180   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.339 -34.847   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.236 -36.950   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.902 -36.180   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      18.237 -36.180   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      21.317 -36.180   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      24.397 -36.180   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      19.777 -34.640   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      19.777 -37.720   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      22.857 -34.640   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      22.857 -37.720   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      19.777 -36.180   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      22.857 -36.180   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      25.486 -35.091   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      26.521 -38.278   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      24.981 -39.818   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      28.061 -39.818   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      26.521 -39.818   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      26.521 -41.358   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      30.906 -35.091   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      32.051 -36.122   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.533 -33.684   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.385 -35.352   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      32.051 -37.662   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      33.065 -33.845   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      34.719 -36.121   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      33.385 -38.431   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      34.719 -37.661   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      36.052 -35.351   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      19.570 -43.110   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      22.238 -43.110   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.571 -43.880   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      24.905 -43.110   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      26.239 -43.880   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      27.572 -43.110   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      28.906 -43.880   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.240 -43.110   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.573 -43.880   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      32.907 -43.110   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      34.241 -43.880   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      35.574 -43.110   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      20.904 -43.880   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      20.904 -45.420   0.000  0.00  0.00           O+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   60                                                       
CONECT   49   60   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60   48   49   61                                                  
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

COMPND    HMDB0003571
HETATM    1  C1  UNL     1      14.348  -2.239   0.726  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.350  -1.242   0.110  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.084  -0.392  -0.889  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.203   0.632  -1.516  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.055   0.002  -2.240  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.181   1.076  -2.904  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.635   2.020  -1.868  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.760   1.319  -0.855  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.533   0.744  -1.548  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.703   0.015  -0.540  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.269   0.814   0.624  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.447   1.995   0.385  1.00  0.00           C  
HETATM   13  O1  UNL     1       6.369   2.836   1.292  1.00  0.00           O  
HETATM   14  S1  UNL     1       5.520   2.358  -1.113  1.00  0.00           S  
HETATM   15  C13 UNL     1       4.533   3.822  -0.886  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.292   3.688  -0.110  1.00  0.00           C  
HETATM   17  N1  UNL     1       3.390   3.005   1.138  1.00  0.00           N  
HETATM   18  C15 UNL     1       3.519   1.597   1.164  1.00  0.00           C  
HETATM   19  O2  UNL     1       3.500   0.942   0.109  1.00  0.00           O  
HETATM   20  C16 UNL     1       3.679   0.881   2.440  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.401  -0.606   2.238  1.00  0.00           C  
HETATM   22  N2  UNL     1       2.018  -0.806   1.860  1.00  0.00           N  
HETATM   23  C18 UNL     1       1.503  -2.083   1.634  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.356  -3.048   1.766  1.00  0.00           O  
HETATM   25  C19 UNL     1       0.134  -2.439   1.283  1.00  0.00           C  
HETATM   26  O4  UNL     1      -0.054  -3.843   1.348  1.00  0.00           O  
HETATM   27  C20 UNL     1      -0.353  -1.926  -0.021  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.305  -0.434  -0.104  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.258  -2.572  -1.223  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.899  -2.244  -0.024  1.00  0.00           C  
HETATM   31  O5  UNL     1      -2.398  -1.571   1.070  1.00  0.00           O  
HETATM   32  P1  UNL     1      -4.006  -1.775   1.396  1.00  0.00           P  
HETATM   33  O6  UNL     1      -4.427  -0.987   2.638  1.00  0.00           O  
HETATM   34  O7  UNL     1      -4.275  -3.421   1.782  1.00  0.00           O  
HETATM   35  O8  UNL     1      -5.017  -1.277   0.134  1.00  0.00           O  
HETATM   36  P2  UNL     1      -6.579  -0.974   0.748  1.00  0.00           P  
HETATM   37  O9  UNL     1      -6.468  -0.153   2.012  1.00  0.00           O  
HETATM   38  O10 UNL     1      -7.199  -2.506   1.174  1.00  0.00           O  
HETATM   39  O11 UNL     1      -7.591  -0.296  -0.385  1.00  0.00           O  
HETATM   40  C24 UNL     1      -8.539   0.552   0.198  1.00  0.00           C  
HETATM   41  C25 UNL     1      -9.451   1.074  -0.901  1.00  0.00           C  
HETATM   42  O12 UNL     1     -10.086   0.023  -1.536  1.00  0.00           O  
HETATM   43  C26 UNL     1     -11.403  -0.038  -1.204  1.00  0.00           C  
HETATM   44  N3  UNL     1     -11.869  -1.405  -1.075  1.00  0.00           N  
HETATM   45  C27 UNL     1     -12.204  -2.220  -2.089  1.00  0.00           C  
HETATM   46  N4  UNL     1     -12.582  -3.416  -1.611  1.00  0.00           N  
HETATM   47  C28 UNL     1     -12.501  -3.406  -0.271  1.00  0.00           C  
HETATM   48  C29 UNL     1     -12.767  -4.345   0.699  1.00  0.00           C  
HETATM   49  N5  UNL     1     -13.228  -5.638   0.395  1.00  0.00           N  
HETATM   50  N6  UNL     1     -12.577  -3.995   1.979  1.00  0.00           N  
HETATM   51  C30 UNL     1     -12.133  -2.746   2.300  1.00  0.00           C  
HETATM   52  N7  UNL     1     -11.885  -1.857   1.343  1.00  0.00           N  
HETATM   53  C31 UNL     1     -12.045  -2.113   0.045  1.00  0.00           C  
HETATM   54  C32 UNL     1     -11.520   0.758   0.069  1.00  0.00           C  
HETATM   55  O13 UNL     1     -12.810   1.220   0.292  1.00  0.00           O  
HETATM   56  C33 UNL     1     -10.566   1.921  -0.289  1.00  0.00           C  
HETATM   57  O14 UNL     1     -11.111   2.685  -1.292  1.00  0.00           O  
HETATM   58  P3  UNL     1     -11.393   4.277  -0.836  1.00  0.00           P  
HETATM   59  O15 UNL     1     -12.676   4.803  -1.486  1.00  0.00           O  
HETATM   60  O16 UNL     1     -11.438   4.461   0.846  1.00  0.00           O  
HETATM   61  O17 UNL     1     -10.123   5.231  -1.410  1.00  0.00           O  
HETATM   62  H1  UNL     1      14.013  -2.473   1.766  1.00  0.00           H  
HETATM   63  H2  UNL     1      15.343  -1.736   0.777  1.00  0.00           H  
HETATM   64  H3  UNL     1      14.385  -3.177   0.156  1.00  0.00           H  
HETATM   65  H4  UNL     1      12.545  -1.828  -0.404  1.00  0.00           H  
HETATM   66  H5  UNL     1      13.001  -0.627   0.940  1.00  0.00           H  
HETATM   67  H6  UNL     1      14.939   0.121  -0.363  1.00  0.00           H  
HETATM   68  H7  UNL     1      14.531  -1.061  -1.663  1.00  0.00           H  
HETATM   69  H8  UNL     1      13.820   1.160  -2.295  1.00  0.00           H  
HETATM   70  H9  UNL     1      12.881   1.405  -0.778  1.00  0.00           H  
HETATM   71  H10 UNL     1      11.437  -0.631  -1.578  1.00  0.00           H  
HETATM   72  H11 UNL     1      12.448  -0.628  -3.051  1.00  0.00           H  
HETATM   73  H12 UNL     1      10.419   0.539  -3.474  1.00  0.00           H  
HETATM   74  H13 UNL     1      11.822   1.626  -3.591  1.00  0.00           H  
HETATM   75  H14 UNL     1      11.413   2.614  -1.405  1.00  0.00           H  
HETATM   76  H15 UNL     1       9.959   2.720  -2.428  1.00  0.00           H  
HETATM   77  H16 UNL     1      10.299   0.531  -0.307  1.00  0.00           H  
HETATM   78  H17 UNL     1       9.409   2.072  -0.133  1.00  0.00           H  
HETATM   79  H18 UNL     1       8.827  -0.001  -2.334  1.00  0.00           H  
HETATM   80  H19 UNL     1       7.943   1.585  -1.982  1.00  0.00           H  
HETATM   81  H20 UNL     1       8.258  -0.870  -0.160  1.00  0.00           H  
HETATM   82  H21 UNL     1       6.799  -0.385  -1.071  1.00  0.00           H  
HETATM   83  H22 UNL     1       8.137   1.095   1.271  1.00  0.00           H  
HETATM   84  H23 UNL     1       6.678   0.107   1.292  1.00  0.00           H  
HETATM   85  H24 UNL     1       4.250   4.255  -1.905  1.00  0.00           H  
HETATM   86  H25 UNL     1       5.182   4.604  -0.392  1.00  0.00           H  
HETATM   87  H26 UNL     1       2.869   4.721   0.051  1.00  0.00           H  
HETATM   88  H27 UNL     1       2.503   3.160  -0.736  1.00  0.00           H  
HETATM   89  H28 UNL     1       3.367   3.534   2.059  1.00  0.00           H  
HETATM   90  H29 UNL     1       4.681   1.042   2.867  1.00  0.00           H  
HETATM   91  H30 UNL     1       2.926   1.257   3.170  1.00  0.00           H  
HETATM   92  H31 UNL     1       4.012  -0.980   1.389  1.00  0.00           H  
HETATM   93  H32 UNL     1       3.702  -1.128   3.157  1.00  0.00           H  
HETATM   94  H33 UNL     1       1.423   0.031   1.774  1.00  0.00           H  
HETATM   95  H34 UNL     1      -0.540  -2.013   2.079  1.00  0.00           H  
HETATM   96  H35 UNL     1       0.804  -4.320   1.480  1.00  0.00           H  
HETATM   97  H36 UNL     1      -0.985  -0.119  -0.963  1.00  0.00           H  
HETATM   98  H37 UNL     1      -0.682   0.066   0.804  1.00  0.00           H  
HETATM   99  H38 UNL     1       0.699  -0.137  -0.434  1.00  0.00           H  
HETATM  100  H39 UNL     1       1.344  -2.529  -1.253  1.00  0.00           H  
HETATM  101  H40 UNL     1      -0.165  -2.137  -2.166  1.00  0.00           H  
HETATM  102  H41 UNL     1      -0.077  -3.649  -1.260  1.00  0.00           H  
HETATM  103  H42 UNL     1      -2.340  -1.827  -0.948  1.00  0.00           H  
HETATM  104  H43 UNL     1      -2.047  -3.315   0.021  1.00  0.00           H  
HETATM  105  H44 UNL     1      -3.958  -3.598   2.713  1.00  0.00           H  
HETATM  106  H45 UNL     1      -6.580  -2.963   1.792  1.00  0.00           H  
HETATM  107  H46 UNL     1      -9.057   0.106   1.041  1.00  0.00           H  
HETATM  108  H47 UNL     1      -7.956   1.435   0.574  1.00  0.00           H  
HETATM  109  H48 UNL     1      -8.848   1.643  -1.605  1.00  0.00           H  
HETATM  110  H49 UNL     1     -12.048   0.525  -1.953  1.00  0.00           H  
HETATM  111  H50 UNL     1     -12.176  -1.957  -3.144  1.00  0.00           H  
HETATM  112  H51 UNL     1     -14.213  -5.825   0.110  1.00  0.00           H  
HETATM  113  H52 UNL     1     -12.580  -6.445   0.452  1.00  0.00           H  
HETATM  114  H53 UNL     1     -11.975  -2.448   3.325  1.00  0.00           H  
HETATM  115  H54 UNL     1     -11.064   0.297   0.948  1.00  0.00           H  
HETATM  116  H55 UNL     1     -13.299   0.556   0.857  1.00  0.00           H  
HETATM  117  H56 UNL     1     -10.286   2.461   0.607  1.00  0.00           H  
HETATM  118  H57 UNL     1     -12.343   4.170   1.162  1.00  0.00           H  
HETATM  119  H58 UNL     1     -10.406   6.037  -1.869  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8   75   76
CONECT    8    9   77   78
CONECT    9   10   79   80
CONECT   10   11   81   82
CONECT   11   12   83   84
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   85   86
CONECT   16   17   87   88
CONECT   17   18   89
CONECT   18   19   19   20
CONECT   20   21   90   91
CONECT   21   22   92   93
CONECT   22   23   94
CONECT   23   24   24   25
CONECT   25   26   27   95
CONECT   26   96
CONECT   27   28   29   30
CONECT   28   97   98   99
CONECT   29  100  101  102
CONECT   30   31  103  104
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34  105
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  106
CONECT   39   40
CONECT   40   41  107  108
CONECT   41   42   56  109
CONECT   42   43
CONECT   43   44   54  110
CONECT   44   45   53
CONECT   45   46   46  111
CONECT   46   47
CONECT   47   48   48   53
CONECT   48   49   50
CONECT   49  112  113
CONECT   50   51   51
CONECT   51   52  114
CONECT   52   53   53
CONECT   54   55   56  115
CONECT   55  116
CONECT   56   57  117
CONECT   57   58
CONECT   58   59   59   60   61
CONECT   60  118
CONECT   61  119
END

HMDB0003571
     RDKit          3D
Lauroyl-CoA
119121  0  0  0  0  0  0  0  0999 V2000
   14.3476   -2.2390    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3498   -1.2418    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0837   -0.3925   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    0.6323   -1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0552    0.0020   -2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1808    1.0763   -2.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6351    2.0201   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7596    1.3187   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    0.7437   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030    0.0146   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2693    0.8144    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4465    1.9945    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694    2.8357    1.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197    2.3584   -1.1125 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    3.8221   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915    3.6884   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    3.0048    1.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    1.5973    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    0.9419    0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    0.8806    2.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -0.6064    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -0.8063    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032   -2.0830    1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -3.0482    1.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342   -2.4388    1.2833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0542   -3.8431    1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -1.9261   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049   -0.4339   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -2.5717   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -2.2445   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -1.5709    1.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059   -1.7749    1.3956 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4275   -0.9874    2.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750   -3.4209    1.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -1.2768    0.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5788   -0.9742    0.7478 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4679   -0.1534    2.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1989   -2.5062    1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5910   -0.2961   -0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5392    0.5520    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4509    1.0739   -0.9012 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0862    0.0230   -1.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4034   -0.0376   -1.2043 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8688   -1.4046   -1.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2043   -2.2201   -2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5823   -3.4163   -1.6111 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5011   -3.4056   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7666   -4.3447    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2282   -5.6381    0.3949 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5772   -3.9953    1.9793 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1333   -2.7456    2.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8847   -1.8572    1.3431 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0447   -2.1130    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5204    0.7580    0.0687 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.8103    1.2200    0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5662    1.9206   -0.2886 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1106    2.6845   -1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3929    4.2768   -0.8357 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.6764    4.8034   -1.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4380    4.4607    0.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1229    5.2308   -1.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0130   -2.4732    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434   -1.7356    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3845   -3.1770    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5448   -1.8277   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0009   -0.6269    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9387    0.1209   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5307   -1.0612   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8197    1.1601   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8808    1.4045   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4373   -0.6309   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4478   -0.6277   -3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4195    0.5389   -3.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223    1.6256   -3.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4129    2.6141   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9592    2.7202   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2991    0.5313   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4088    2.0716   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8270   -0.0012   -2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426    1.5846   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1374    1.0948    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.1071    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    4.2545   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    4.6040   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    4.7207    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    3.1601   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    3.5339    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814    1.0422    2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264    1.2565    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121   -0.9801    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -1.1280    3.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    0.0314    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405   -2.0128    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -4.3199    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -0.1191   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    0.0662    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -0.1371   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -2.5289   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -2.1371   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -3.6495   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -1.8271   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -3.3155    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -3.5978    2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5801   -2.9626    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0573    0.1060    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9559    1.4349    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8484    1.6427   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0477    0.5249   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1763   -1.9565   -3.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2127   -5.8249    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5800   -6.4453    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9748   -2.4479    3.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0641    0.2971    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2991    0.5558    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2859    2.4612    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3432    4.1695    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4059    6.0366   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
C12:0-CoA	ChEBI
coenzyme A, S-Dodecanoate	ChEBI
Dodecanoyl-CoA	ChEBI
Dodecanoyl-coenzyme A	ChEBI
Lauroyl coenzyme A	ChEBI
Lauroyl-coenzyme A	ChEBI
coenzyme A, S-Dodecanoic acid	Generator

Chemical Formula

C₃₃H₅₈N₇O₁₇P₃S

Average Molecular Weight

949.837

Monoisotopic Molecular Weight

949.282273691

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(dodecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

lauroyl-coa

CAS Registry Number

6244-92-4

SMILES

CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1

InChI Key

YMCXGHLSVALICC-GMHMEAMDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Monocyclic benzene moiety
Morpholine
Oxazinane
Piperidine
N-alkylpyrrolidine
Benzenoid
Pyrrolidine
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Primary alcohol
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Amine
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tertiary amino compound (CHEBI:16794 )
epoxide (CHEBI:16794 )
propanoate ester (CHEBI:16794 )
tropane alkaloid (CHEBI:16794 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	283.179	30932474
[M+H]+	MetCCS_train_pos	284.021	30932474
[M-H]-	Not Available	283.179	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000271
[M+H]+	Not Available	285.153	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000271

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.59 g/L	ALOGPS
logP	1.35	ALOGPS
logP	-1.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	218.24 m³·mol⁻¹	ChemAxon
Polarizability	91.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	233.042	30932474
DeepCCS	[M-H]-	231.389	30932474
DeepCCS	[M-2H]-	266.012	30932474
DeepCCS	[M+Na]+	239.576	30932474
AllCCS	[M+H]+	279.5	32859911
AllCCS	[M+H-H2O]+	280.1	32859911
AllCCS	[M+NH4]+	278.9	32859911
AllCCS	[M+Na]+	278.7	32859911
AllCCS	[M-H]-	283.3	32859911
AllCCS	[M+Na-2H]-	288.9	32859911
AllCCS	[M+HCOO]-	295.0	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Peroxisome

Biospecimen Locations

Not Available

Tissue Locations

Fibroblasts

Pathways

Name	SMPDB/PathBank	KEGG
Biosynthesis of unsaturated fatty acids	Not Available
Fatty acid Metabolism
Fatty Acid Elongation In Mitochondria
Mitochondrial Beta-Oxidation of Long Chain Saturated Fatty Acids		Not Available
Mitochondrial Beta-Oxidation of Medium Chain Saturated Fatty Acids		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB03264

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023198

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Not Available

METLIN ID

6959

PubChem Compound

165436

PDB ID

Not Available

ChEBI ID

15521

Food Biomarker Ontology

Not Available

VMH ID

DDCACOA

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Eaton, Simon; Turnbull, Douglass M.; Bartlett, Kim. Redox control of b-oxidation in rat liver mitochondria. European Journal of Biochemistry (1994), 220(3), 671-81.

Material Safety Data Sheet (MSDS)

Not Available

General References

Hunt MC, Ruiter J, Mooyer P, van Roermond CW, Ofman R, Ijlst L, Wanders RJ: Identification of fatty acid oxidation disorder patients with lowered acyl-CoA thioesterase activity in human skin fibroblasts. Eur J Clin Invest. 2005 Jan;35(1):38-46. [PubMed:15638818 ]

Only showing the first 10 proteins. There are 112 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 3-ketoacyl-CoA thiolase, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Abolishes BNIP3-mediated apoptosis and mitochondrial damage.
Gene Name:: ACAA2
Uniprot ID:: P42765
Molecular weight:: 41923.82

Reactions

Lauroyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxotetradecanoyl-CoA	details

Enzyme Details

2. 3-ketoacyl-CoA thiolase, peroxisomal

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: ACAA1
Uniprot ID:: P09110
Molecular weight:: 34664.46

Reactions

Lauroyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxotetradecanoyl-CoA	details

Enzyme Details

3. Trifunctional enzyme subunit beta, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: HADHB
Uniprot ID:: P55084
Molecular weight:: 51293.955

Reactions

Lauroyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxotetradecanoyl-CoA	details

Enzyme Details

4. Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Plays a role in valine and pyrimidine metabolism. Binds fatty acyl-CoA.
Gene Name:: ALDH6A1
Uniprot ID:: Q02252
Molecular weight:: 57839.31

Enzyme Details

5. Long-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADL
Uniprot ID:: P28330
Molecular weight:: 47655.275

Reactions

Lauroyl-CoA + FAD → (2E)-Dodecenoyl-CoA + FADH	details

Enzyme Details

6. Short-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADS
Uniprot ID:: P16219
Molecular weight:: 44296.705

Enzyme Details

7. Medium-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: This enzyme is specific for acyl chain lengths of 4 to 16.
Gene Name:: ACADM
Uniprot ID:: P11310
Molecular weight:: 46587.98

Reactions

Lauroyl-CoA + FAD → (2E)-Dodecenoyl-CoA + FADH	details

Enzyme Details

8. Peroxisomal acyl-coenzyme A oxidase 1

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 is active against a much broader range of substrates and shows activity towards very long-chain acyl-CoAs. Isoform 2 is twice as active as isoform 1 against 16-hydroxy-palmitoyl-CoA and is 25% more active against 1,16-hexadecanodioyl-CoA.
Gene Name:: ACOX1
Uniprot ID:: Q15067
Molecular weight:: 70135.205

Reactions

Lauroyl-CoA + FAD → (2E)-Dodecenoyl-CoA + FADH	details

Enzyme Details

9. Peroxisomal acyl-coenzyme A oxidase 2

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Oxidizes the CoA esters of the bile acid intermediates di- and tri-hydroxycholestanoic acids.
Gene Name:: ACOX2
Uniprot ID:: Q99424
Molecular weight:: 76826.14

Enzyme Details

10. Isovaleryl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: IVD
Uniprot ID:: P26440
Molecular weight:: 43055.325

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 112 proteins in total.

Show all enzymes and transporters

Showing metabocard for Lauroyl-CoA (HMDB0003571)

MOL for HMDB0003571 (Lauroyl-CoA)

3D MOL for HMDB0003571 (Lauroyl-CoA)

3D SDF for HMDB0003571 (Lauroyl-CoA)

3D-SDF for HMDB0003571 (Lauroyl-CoA)

PDB for HMDB0003571 (Lauroyl-CoA)

3D PDB for HMDB0003571 (Lauroyl-CoA)

SMILES for HMDB0003571 (Lauroyl-CoA)

INCHI for HMDB0003571 (Lauroyl-CoA)

Structure for HMDB0003571 (Lauroyl-CoA)

3D Structure for HMDB0003571 (Lauroyl-CoA)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Enzymes

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions

Transporters