MiMeDB: Showing metabocard for decanoyl-CoA (MMDBc0033018)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:31:19 UTC

Update Date

2024-04-20 06:11:24 UTC

Metabolite ID

MMDBc0033018

Metabolite Identification

Common Name

decanoyl-CoA

Description

Decanoyl CoA is a human liver acyl-CoA ester. It is selected to determine apparent kinetic constants for human liver acyl-CoA due to its relevance to the human diseases with cellular accumulation of this esters, especially to metabolic defects in the acyl-CoA dehydrogenation steps of the branched-chain amino acids, lysine, 5-hydroxy lysine, tryptophan, and fatty acid oxidation pathways. It is concluded that the substrate concentration is decisive for the glycine conjugate formation and that the occurrence in urine of acylglycines reflects an intramitochondrial accumulation of the corresponding acyl-CoA ester. (PMID: 3707752 ).

Structure

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

ChEBI
  Mrv1652308111919482D          

 59 61  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
   11.1986  -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
   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
   17.6287  -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
   16.1998  -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
   14.7709  -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
   13.3420  -23.0948    0.0000 C   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 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 52 59  1  0  0  0  0
M  END

HMDB0304325
     RDKit          3D
decanoyl-CoA
113115  0  0  0  0  0  0  0  0999 V2000
   11.9546   -0.2295    3.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0951   -1.0839    3.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4506   -1.2128    2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4772   -1.7804    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   -0.9947    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5075    0.3432    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    1.2862    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2776    1.0270   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444   -0.0850   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -0.1528    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120   -1.3382    1.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    1.0949    1.7753 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2056    2.7496    1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    3.4007    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    2.8626   -0.9012 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.6378   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    0.9665   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015    1.1397   -2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -0.1582   -2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394    0.0153   -1.8835 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -1.0591   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -2.2046   -2.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -0.9665   -1.1197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2311   -2.2462   -1.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -0.0565   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -0.6208   -3.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    1.3866   -1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -0.2141   -1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718    0.1298    0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -0.0297    0.9240 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7595    0.4206    2.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284   -1.6390    0.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372    0.9851    0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708    0.1689   -0.6591 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6270   -1.0876   -1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103    1.1765   -1.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6161   -0.3352    0.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7568    0.4043   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9116   -0.1502    0.7209 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0847    0.5325    0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1193   -0.3944    0.5780 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3413    0.0728    0.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8729   -0.2057   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0602    0.4565   -1.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2849    1.1558   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3206    1.9744    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4210    2.2148   -0.6890 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2549    2.5489    1.3946 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1949    2.3046    2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1799    1.5003    1.8357 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2005    0.9070    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5281   -1.5628   -0.2139 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2401   -2.7323    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1421   -1.6082    0.3828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0747   -2.3212    1.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8428   -3.4741    1.5524 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.7674   -2.9924    2.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3728   -4.9752    2.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1093   -3.5863    0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2000    0.1833    4.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0253   -0.8160    4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7892    0.5992    3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0191   -0.6960    3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8893   -2.1114    3.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4073   -1.8393    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8331   -0.1987    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9675   -1.9296    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935   -2.8085    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5939   -1.6045    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5857   -0.9133    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3470    0.8299    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    0.1244   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054    1.5240    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8515    2.3061   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    0.8152   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6923    1.9794   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7754   -1.0996   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5557    0.0422   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469    3.4131    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752    3.0245    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678    3.5067    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985    4.4713    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    3.3897   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618    1.9078   -3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    0.9394   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -0.5132   -3.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -0.9343   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    0.9646   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -0.5974   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -2.2312   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -0.2132   -3.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.2955   -3.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -1.7222   -3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    1.6363   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    2.0129   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    1.7417   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    0.4836   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889   -1.2516   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706   -1.8695    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298    1.2585   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0284    0.3394   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5856    1.4444    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6404    0.0092    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1735   -0.6501    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4633   -0.8515   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3797    1.8192   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3540    2.8056   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1571    2.7705    3.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4581   -1.2596   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9909   -2.5748    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3742   -1.9355   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2114   -4.8027    2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7547   -4.0584   -0.5734 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 41 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 56 59  1  0
 54 39  1  0
 51 42  1  0
 51 45  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  2 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  6 72  1  0
  7 73  1  0
  7 74  1  0
  8 75  1  0
  8 76  1  0
  9 77  1  0
  9 78  1  0
 13 79  1  0
 13 80  1  0
 14 81  1  0
 14 82  1  0
 15 83  1  0
 18 84  1  0
 18 85  1  0
 19 86  1  0
 19 87  1  0
 20 88  1  0
 23 89  1  1
 24 90  1  0
 26 91  1  0
 26 92  1  0
 26 93  1  0
 27 94  1  0
 27 95  1  0
 27 96  1  0
 28 97  1  0
 28 98  1  0
 32 99  1  0
 36100  1  0
 38101  1  0
 38102  1  0
 39103  1  1
 41104  1  1
 43105  1  0
 47106  1  0
 47107  1  0
 49108  1  0
 52109  1  6
 53110  1  0
 54111  1  6
 58112  1  0
 59113  1  0
M  END

ChEBI
  Mrv1652308111919482D          

 59 61  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
   11.1986  -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
   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
   17.6287  -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
   16.1998  -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
   14.7709  -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
   13.3420  -23.0948    0.0000 C   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 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 52 59  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033018

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCC(=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/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1

> <INCHI_KEY>
CNKJPHSEFDPYDB-HSJNEKGZSA-N

> <FORMULA>
C31H54N7O17P3S

> <MOLECULAR_WEIGHT>
921.783

> <EXACT_MASS>
921.250973563

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
89.28672178486318

> <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-(decanoylsulfanyl)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>
0.87

> <JCHEM_LOGP>
-2.0691026111479602

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
209.0419

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decanoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304325
     RDKit          3D
decanoyl-CoA
113115  0  0  0  0  0  0  0  0999 V2000
   11.9546   -0.2295    3.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0951   -1.0839    3.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4506   -1.2128    2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4772   -1.7804    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   -0.9947    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5075    0.3432    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    1.2862    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2776    1.0270   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444   -0.0850   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -0.1528    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120   -1.3382    1.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    1.0949    1.7753 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2056    2.7496    1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    3.4007    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    2.8626   -0.9012 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.6378   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    0.9665   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015    1.1397   -2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -0.1582   -2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394    0.0153   -1.8835 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -1.0591   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -2.2046   -2.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -0.9665   -1.1197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2311   -2.2462   -1.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -0.0565   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -0.6208   -3.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    1.3866   -1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -0.2141   -1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718    0.1298    0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -0.0297    0.9240 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7595    0.4206    2.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284   -1.6390    0.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372    0.9851    0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708    0.1689   -0.6591 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6270   -1.0876   -1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103    1.1765   -1.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6161   -0.3352    0.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7568    0.4043   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9116   -0.1502    0.7209 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0847    0.5325    0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1193   -0.3944    0.5780 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3413    0.0728    0.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8729   -0.2057   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0602    0.4565   -1.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2849    1.1558   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3206    1.9744    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4210    2.2148   -0.6890 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2549    2.5489    1.3946 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1949    2.3046    2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1799    1.5003    1.8357 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2005    0.9070    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5281   -1.5628   -0.2139 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2401   -2.7323    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1421   -1.6082    0.3828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0747   -2.3212    1.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8428   -3.4741    1.5524 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.7674   -2.9924    2.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3728   -4.9752    2.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1093   -3.5863    0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2000    0.1833    4.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0253   -0.8160    4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7892    0.5992    3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0191   -0.6960    3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8893   -2.1114    3.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4073   -1.8393    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8331   -0.1987    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9675   -1.9296    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935   -2.8085    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5939   -1.6045    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5857   -0.9133    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3470    0.8299    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    0.1244   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054    1.5240    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8515    2.3061   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    0.8152   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6923    1.9794   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7754   -1.0996   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5557    0.0422   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469    3.4131    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752    3.0245    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678    3.5067    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985    4.4713    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    3.3897   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618    1.9078   -3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    0.9394   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -0.5132   -3.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -0.9343   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    0.9646   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -0.5974   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -2.2312   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -0.2132   -3.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.2955   -3.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -1.7222   -3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    1.6363   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    2.0129   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    1.7417   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    0.4836   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889   -1.2516   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706   -1.8695    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298    1.2585   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0284    0.3394   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5856    1.4444    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6404    0.0092    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1735   -0.6501    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4633   -0.8515   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3797    1.8192   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3540    2.8056   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1571    2.7705    3.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4581   -1.2596   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9909   -2.5748    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3742   -1.9355   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2114   -4.8027    2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7547   -4.0584   -0.5734 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
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 23 24  1  0
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 51 42  1  0
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  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
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 38101  1  0
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 54111  1  6
 58112  1  0
 59113  1  0
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      20.904 -43.880   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      20.904 -45.420   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      22.238 -43.110   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      23.571 -43.880   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.907 -43.110   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      31.573 -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      28.906 -43.880   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      27.572 -43.110   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      26.239 -43.880   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      24.905 -43.110   0.000  0.00  0.00           C+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   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   59                                                       
CONECT   53   54                                                            
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   52                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

COMPND    HMDB0304325
HETATM    1  C1  UNL     1      11.955  -0.229   3.817  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.095  -1.084   3.429  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.451  -1.213   2.001  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.477  -1.780   1.062  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.215  -0.995   0.874  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.508   0.343   0.305  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.399   1.286   0.128  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.278   1.027  -0.768  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.344  -0.085  -0.554  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.609  -0.153   0.707  1.00  0.00           C  
HETATM   11  O1  UNL     1       7.312  -1.338   1.062  1.00  0.00           O  
HETATM   12  S1  UNL     1       7.083   1.095   1.775  1.00  0.00           S  
HETATM   13  C11 UNL     1       7.206   2.750   1.308  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.252   3.401   0.378  1.00  0.00           C  
HETATM   15  N1  UNL     1       5.996   2.863  -0.901  1.00  0.00           N  
HETATM   16  C13 UNL     1       5.313   1.638  -1.180  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.878   0.967  -0.215  1.00  0.00           O  
HETATM   18  C14 UNL     1       5.102   1.140  -2.550  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.337  -0.158  -2.518  1.00  0.00           C  
HETATM   20  N2  UNL     1       3.039   0.015  -1.884  1.00  0.00           N  
HETATM   21  C16 UNL     1       2.145  -1.059  -1.745  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.505  -2.205  -2.193  1.00  0.00           O  
HETATM   23  C17 UNL     1       0.819  -0.967  -1.120  1.00  0.00           C  
HETATM   24  O4  UNL     1       0.231  -2.246  -1.046  1.00  0.00           O  
HETATM   25  C18 UNL     1      -0.145  -0.057  -1.844  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.293  -0.621  -3.251  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.265   1.387  -1.862  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.524  -0.214  -1.178  1.00  0.00           C  
HETATM   29  O5  UNL     1      -1.472   0.130   0.151  1.00  0.00           O  
HETATM   30  P1  UNL     1      -2.958  -0.030   0.924  1.00  0.00           P  
HETATM   31  O6  UNL     1      -2.759   0.421   2.363  1.00  0.00           O  
HETATM   32  O7  UNL     1      -3.428  -1.639   0.943  1.00  0.00           O  
HETATM   33  O8  UNL     1      -4.137   0.985   0.257  1.00  0.00           O  
HETATM   34  P2  UNL     1      -5.271   0.169  -0.659  1.00  0.00           P  
HETATM   35  O9  UNL     1      -4.627  -1.088  -1.252  1.00  0.00           O  
HETATM   36  O10 UNL     1      -5.810   1.176  -1.915  1.00  0.00           O  
HETATM   37  O11 UNL     1      -6.616  -0.335   0.201  1.00  0.00           O  
HETATM   38  C22 UNL     1      -7.757   0.404  -0.121  1.00  0.00           C  
HETATM   39  C23 UNL     1      -8.912  -0.150   0.721  1.00  0.00           C  
HETATM   40  O12 UNL     1     -10.085   0.533   0.456  1.00  0.00           O  
HETATM   41  C24 UNL     1     -11.119  -0.394   0.578  1.00  0.00           C  
HETATM   42  N3  UNL     1     -12.341   0.073   0.020  1.00  0.00           N  
HETATM   43  C25 UNL     1     -12.873  -0.206  -1.179  1.00  0.00           C  
HETATM   44  N4  UNL     1     -14.060   0.456  -1.308  1.00  0.00           N  
HETATM   45  C26 UNL     1     -14.285   1.156  -0.193  1.00  0.00           C  
HETATM   46  C27 UNL     1     -15.321   1.974   0.173  1.00  0.00           C  
HETATM   47  N5  UNL     1     -16.421   2.215  -0.689  1.00  0.00           N  
HETATM   48  N6  UNL     1     -15.255   2.549   1.395  1.00  0.00           N  
HETATM   49  C28 UNL     1     -14.195   2.305   2.199  1.00  0.00           C  
HETATM   50  N7  UNL     1     -13.180   1.500   1.836  1.00  0.00           N  
HETATM   51  C29 UNL     1     -13.200   0.907   0.632  1.00  0.00           C  
HETATM   52  C30 UNL     1     -10.528  -1.563  -0.214  1.00  0.00           C  
HETATM   53  O13 UNL     1     -11.240  -2.732   0.011  1.00  0.00           O  
HETATM   54  C31 UNL     1      -9.142  -1.608   0.383  1.00  0.00           C  
HETATM   55  O14 UNL     1      -9.075  -2.321   1.574  1.00  0.00           O  
HETATM   56  P3  UNL     1      -7.843  -3.474   1.552  1.00  0.00           P  
HETATM   57  O15 UNL     1      -6.767  -2.992   2.528  1.00  0.00           O  
HETATM   58  O16 UNL     1      -8.373  -4.975   2.120  1.00  0.00           O  
HETATM   59  O17 UNL     1      -7.109  -3.586   0.035  1.00  0.00           O  
HETATM   60  H1  UNL     1      12.200   0.183   4.857  1.00  0.00           H  
HETATM   61  H2  UNL     1      11.025  -0.816   4.025  1.00  0.00           H  
HETATM   62  H3  UNL     1      11.789   0.599   3.128  1.00  0.00           H  
HETATM   63  H4  UNL     1      14.019  -0.696   3.957  1.00  0.00           H  
HETATM   64  H5  UNL     1      12.889  -2.111   3.861  1.00  0.00           H  
HETATM   65  H6  UNL     1      14.407  -1.839   1.968  1.00  0.00           H  
HETATM   66  H7  UNL     1      13.833  -0.199   1.669  1.00  0.00           H  
HETATM   67  H8  UNL     1      12.967  -1.930   0.050  1.00  0.00           H  
HETATM   68  H9  UNL     1      12.193  -2.808   1.436  1.00  0.00           H  
HETATM   69  H10 UNL     1      10.594  -1.604   0.133  1.00  0.00           H  
HETATM   70  H11 UNL     1      10.586  -0.913   1.768  1.00  0.00           H  
HETATM   71  H12 UNL     1      12.347   0.830   0.869  1.00  0.00           H  
HETATM   72  H13 UNL     1      11.971   0.124  -0.733  1.00  0.00           H  
HETATM   73  H14 UNL     1      10.005   1.524   1.198  1.00  0.00           H  
HETATM   74  H15 UNL     1      10.852   2.306  -0.124  1.00  0.00           H  
HETATM   75  H16 UNL     1       9.762   0.815  -1.800  1.00  0.00           H  
HETATM   76  H17 UNL     1       8.692   1.979  -0.980  1.00  0.00           H  
HETATM   77  H18 UNL     1       8.775  -1.100  -0.822  1.00  0.00           H  
HETATM   78  H19 UNL     1       7.556   0.042  -1.404  1.00  0.00           H  
HETATM   79  H20 UNL     1       7.147   3.413   2.300  1.00  0.00           H  
HETATM   80  H21 UNL     1       8.275   3.024   1.001  1.00  0.00           H  
HETATM   81  H22 UNL     1       5.268   3.507   0.961  1.00  0.00           H  
HETATM   82  H23 UNL     1       6.599   4.471   0.217  1.00  0.00           H  
HETATM   83  H24 UNL     1       6.328   3.390  -1.781  1.00  0.00           H  
HETATM   84  H25 UNL     1       4.562   1.908  -3.174  1.00  0.00           H  
HETATM   85  H26 UNL     1       6.069   0.939  -3.039  1.00  0.00           H  
HETATM   86  H27 UNL     1       4.132  -0.513  -3.548  1.00  0.00           H  
HETATM   87  H28 UNL     1       4.878  -0.934  -1.959  1.00  0.00           H  
HETATM   88  H29 UNL     1       2.821   0.965  -1.537  1.00  0.00           H  
HETATM   89  H30 UNL     1       0.899  -0.597  -0.069  1.00  0.00           H  
HETATM   90  H31 UNL     1      -0.405  -2.231  -0.291  1.00  0.00           H  
HETATM   91  H32 UNL     1       0.481  -0.213  -3.931  1.00  0.00           H  
HETATM   92  H33 UNL     1      -1.272  -0.296  -3.702  1.00  0.00           H  
HETATM   93  H34 UNL     1      -0.295  -1.722  -3.246  1.00  0.00           H  
HETATM   94  H35 UNL     1       0.904   1.636  -2.746  1.00  0.00           H  
HETATM   95  H36 UNL     1      -0.667   2.013  -2.031  1.00  0.00           H  
HETATM   96  H37 UNL     1       0.678   1.742  -0.916  1.00  0.00           H  
HETATM   97  H38 UNL     1      -2.197   0.484  -1.737  1.00  0.00           H  
HETATM   98  H39 UNL     1      -1.889  -1.252  -1.289  1.00  0.00           H  
HETATM   99  H40 UNL     1      -3.771  -1.869   1.825  1.00  0.00           H  
HETATM  100  H41 UNL     1      -5.130   1.258  -2.638  1.00  0.00           H  
HETATM  101  H42 UNL     1      -8.028   0.339  -1.173  1.00  0.00           H  
HETATM  102  H43 UNL     1      -7.586   1.444   0.230  1.00  0.00           H  
HETATM  103  H44 UNL     1      -8.640   0.009   1.767  1.00  0.00           H  
HETATM  104  H45 UNL     1     -11.173  -0.650   1.658  1.00  0.00           H  
HETATM  105  H46 UNL     1     -12.463  -0.852  -1.964  1.00  0.00           H  
HETATM  106  H47 UNL     1     -17.380   1.819  -0.508  1.00  0.00           H  
HETATM  107  H48 UNL     1     -16.354   2.806  -1.568  1.00  0.00           H  
HETATM  108  H49 UNL     1     -14.157   2.771   3.168  1.00  0.00           H  
HETATM  109  H50 UNL     1     -10.458  -1.260  -1.257  1.00  0.00           H  
HETATM  110  H51 UNL     1     -11.991  -2.575   0.630  1.00  0.00           H  
HETATM  111  H52 UNL     1      -8.374  -1.935  -0.349  1.00  0.00           H  
HETATM  112  H53 UNL     1      -9.211  -4.803   2.654  1.00  0.00           H  
HETATM  113  H54 UNL     1      -7.755  -4.058  -0.573  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8   73   74
CONECT    8    9   75   76
CONECT    9   10   77   78
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83
CONECT   16   17   17   18
CONECT   18   19   84   85
CONECT   19   20   86   87
CONECT   20   21   88
CONECT   21   22   22   23
CONECT   23   24   25   89
CONECT   24   90
CONECT   25   26   27   28
CONECT   26   91   92   93
CONECT   27   94   95   96
CONECT   28   29   97   98
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   99
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36  100
CONECT   37   38
CONECT   38   39  101  102
CONECT   39   40   54  103
CONECT   40   41
CONECT   41   42   52  104
CONECT   42   43   51
CONECT   43   44   44  105
CONECT   44   45
CONECT   45   46   46   51
CONECT   46   47   48
CONECT   47  106  107
CONECT   48   49   49
CONECT   49   50  108
CONECT   50   51   51
CONECT   52   53   54  109
CONECT   53  110
CONECT   54   55  111
CONECT   55   56
CONECT   56   57   57   58   59
CONECT   58  112
CONECT   59  113
END

HMDB0304325
     RDKit          3D
decanoyl-CoA
113115  0  0  0  0  0  0  0  0999 V2000
   11.9546   -0.2295    3.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0951   -1.0839    3.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4506   -1.2128    2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4772   -1.7804    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   -0.9947    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5075    0.3432    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    1.2862    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2776    1.0270   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444   -0.0850   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -0.1528    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120   -1.3382    1.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    1.0949    1.7753 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2056    2.7496    1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    3.4007    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    2.8626   -0.9012 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.6378   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    0.9665   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015    1.1397   -2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -0.1582   -2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394    0.0153   -1.8835 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -1.0591   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -2.2046   -2.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -0.9665   -1.1197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2311   -2.2462   -1.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -0.0565   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -0.6208   -3.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    1.3866   -1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -0.2141   -1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718    0.1298    0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -0.0297    0.9240 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7595    0.4206    2.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284   -1.6390    0.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372    0.9851    0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708    0.1689   -0.6591 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6270   -1.0876   -1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103    1.1765   -1.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6161   -0.3352    0.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7568    0.4043   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9116   -0.1502    0.7209 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0847    0.5325    0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1193   -0.3944    0.5780 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3413    0.0728    0.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8729   -0.2057   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0602    0.4565   -1.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2849    1.1558   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3206    1.9744    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4210    2.2148   -0.6890 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2549    2.5489    1.3946 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1949    2.3046    2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1799    1.5003    1.8357 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2005    0.9070    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5281   -1.5628   -0.2139 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2401   -2.7323    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1421   -1.6082    0.3828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0747   -2.3212    1.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8428   -3.4741    1.5524 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.7674   -2.9924    2.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3728   -4.9752    2.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1093   -3.5863    0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2000    0.1833    4.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0253   -0.8160    4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7892    0.5992    3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0191   -0.6960    3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8893   -2.1114    3.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4073   -1.8393    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8331   -0.1987    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9675   -1.9296    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935   -2.8085    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5939   -1.6045    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5857   -0.9133    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3470    0.8299    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    0.1244   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054    1.5240    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8515    2.3061   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    0.8152   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6923    1.9794   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7754   -1.0996   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5557    0.0422   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469    3.4131    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752    3.0245    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678    3.5067    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985    4.4713    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    3.3897   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618    1.9078   -3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    0.9394   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -0.5132   -3.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -0.9343   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    0.9646   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -0.5974   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -2.2312   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -0.2132   -3.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.2955   -3.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -1.7222   -3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    1.6363   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    2.0129   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    1.7417   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    0.4836   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889   -1.2516   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706   -1.8695    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298    1.2585   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0284    0.3394   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5856    1.4444    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6404    0.0092    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1735   -0.6501    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4633   -0.8515   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3797    1.8192   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3540    2.8056   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1571    2.7705    3.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4581   -1.2596   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9909   -2.5748    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3742   -1.9355   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2114   -4.8027    2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7547   -4.0584   -0.5734 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
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  9 10  1  0
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 37 38  1  0
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 41 52  1  0
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  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  2 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  6 72  1  0
  7 73  1  0
  7 74  1  0
  8 75  1  0
  8 76  1  0
  9 77  1  0
  9 78  1  0
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 28 98  1  0
 32 99  1  0
 36100  1  0
 38101  1  0
 38102  1  0
 39103  1  1
 41104  1  1
 43105  1  0
 47106  1  0
 47107  1  0
 49108  1  0
 52109  1  6
 53110  1  0
 54111  1  6
 58112  1  0
 59113  1  0
M  END

Synonyms

Value	Source
10:0-CoA	ChEBI
C10:0-CoA	ChEBI
Capryl-CoA	ChEBI
Capryl-coenzyme A	ChEBI
coenzyme A, S-Decanoate	ChEBI
Decanoyl-coenzyme A	ChEBI
coenzyme A, S-Decanoic acid	Generator

Molecular Formula

C₃₁H₅₄N₇O₁₇P₃S

Average Mass

921.783

Monoisotopic Mass

921.250973563

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(decanoylsulfanyl)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

decanoyl-coa

CAS Registry Number

1264-57-9

SMILES

CCCCCCCCCC(=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/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1

InChI Key

CNKJPHSEFDPYDB-HSJNEKGZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2,3,4-saturated fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

medium-chain fatty acyl-CoA (CHEBI:28493 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.94 g/L	ALOGPS
logP	0.87	ALOGPS
logP	-2.1	ChemAxon
logS	-2.5	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	28	ChemAxon
Refractivity	209.04 m³·mol⁻¹	ChemAxon
Polarizability	89.29 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-1954000202-8d907a9f329604f17ece	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-0962100000-ed75a9f7f93a2ec0ff66	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0019-1931000000-325d65bba2be79776f67	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0kji-2911031304-cd2823d592b2c6993b1c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2901110000-23abe6fff1dc8b31aad0	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-7900100000-a458d99a8f9f4588efa1	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000009-9c6e246136b34450c460	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0901101444-7d82560a0eb08046a336	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0001900000-6a815c213e5111ab7135	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000000009-b80ec55ac3d3f5f28bff	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-4300202419-e5dbe4788b92dec8f8ff	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ftr-5504602935-4a47c48ba0e88b3c9b65	2021-10-21	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Peroxisome

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-24:0/10:0)
De Novo Triacylglycerol Biosynthesis TG(a-25:0/10:0/10:0)
De Novo Triacylglycerol Biosynthesis TG(a-25:0/10:0/12:0)
De Novo Triacylglycerol Biosynthesis TG(a-25:0/10:0/13:0)
De Novo Triacylglycerol Biosynthesis TG(a-25:0/10:0/14:0)

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Unknown
Bacteria	Actinobacteria	3	Human
Bacteria	Proteobacteria	3	Human ; Human feces

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Laminaria	FooDB	31437929
Animal	Haliotis	FooDB	31437929
Animal	Strombidae	FooDB	31437929
Animal	Clupea harengus harengus	FooDB	31437929
Animal	Undaria pinnatifida	FooDB	31437929
Animal	Peprilus triacanthus	FooDB	31437929
Animal	Rhodophyta	FooDB	31437929
Animal	Myoxocephalus	FooDB	31437929
Animal	Eucheuma	FooDB	31437929
Animal	Saccharina japonica	FooDB	31437929
Animal	Spirulina	FooDB	31437929
Animal	Lota lota	FooDB	31437929
Animal	Porphyra umbilicalis	FooDB	31437929
Animal	Chondrus crispus	FooDB	31437929
Plant	Pimenta dioica	FooDB	31437929
Plant	Medicago sativa	FooDB	31437929
Plant	Vigna mungo	FooDB	31437929
Plant	Rubus arcticus	FooDB	31437929
Plant	Agaricus bisporus	FooDB	31437929
Plant	Cajanus cajan	FooDB	31437929
Plant	Origanum majorana	FooDB	31437929
Plant	Rumex articus	FooDB	31437929
Plant	Armoracia rusticana	FooDB	31437929
Plant	Prunus persica	FooDB	31437929
Plant		FooDB	31437929
Plant	Hibiscus sabdariffa	FooDB	31437929
Plant	Benincasa hispida	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Canarium ovatum	FooDB	31437929
Plant	Ribes aureum var. villosum	FooDB	31437929
Plant	Brassica oleracea var. gongylodes	FooDB	31437929
Plant	Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Foeniculum vulgare	FooDB	31437929
Plant	Phoenix dactylifera	FooDB	31437929
Plant	Vaccinium macrocarpon	FooDB	31437929
Plant	Arctium lappa	FooDB	31437929
Plant	Juglans cinerea	FooDB	31437929
Plant	Prunus cerasus	FooDB	31437929
Plant	Artocarpus altilis	FooDB	31437929
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929
Plant	Citrus x paradisi	FooDB	31437929
Plant	Rosmarinus officinalis	FooDB	31437929
Plant	Cynara scolymus	FooDB	31437929
Plant	Vigna unguiculata	FooDB	31437929
Plant	Ficus carica	FooDB	31437929
Plant	Lentinus edodes	FooDB	31437929
Plant	Cyathea	FooDB	31437929
Plant	Metroxylon sagu	FooDB	31437929
Plant	Vitis rotundifolia	FooDB	31437929
Plant	Brosimum alicastrum	FooDB	31437929
Plant	Psidium cattleianum	FooDB	31437929
Plant	Beta vulgaris var. rubra	FooDB	31437929
Plant	Lepidium sativum	FooDB	31437929
Plant	Castanea mollissima	FooDB	31437929
Plant	Helianthus tuberosus	FooDB	31437929
Plant	Morus	FooDB	31437929
Plant	Grifola frondosa	FooDB	31437929
Plant		FooDB	31437929
Plant	Phytolacca americana	FooDB	31437929
Plant	Vitis labrusca	FooDB	31437929
Plant	Artemisia vulgaris	FooDB	31437929
Plant	Tetragonia tetragonioides	FooDB	31437929
Plant	Cucumis metuliferus	FooDB	31437929
Plant	Nephelium lappaceum	FooDB	31437929
Plant	Myrica	FooDB	31437929
Plant	Corylus avellana	FooDB	31437929
Plant	Castanea crenata	FooDB	31437929
Plant	Litchi chinensis	FooDB	31437929
Plant	Juglans regia	FooDB	31437929
Plant	Quercus	FooDB	31437929
Plant	Trigonella foenum-graecum	FooDB	31437929
Plant	Vaccinium angustifolium	FooDB	31437929
Plant	Physalis	FooDB	31437929
Plant	Malpighia emarginata	FooDB	31437929
Plant	Brassica oleracea var. sabauda	FooDB	31437929
Plant	Brassica napus	FooDB	31437929
Plant	Thelesperma	FooDB	31437929
Plant	Asparagus officinalis	FooDB	31437929
Plant	Chamerion angustifolium	FooDB	31437929
Plant	Levisticum officinale	FooDB	31437929
Plant	Pimpinella anisum	FooDB	31437929
Plant	Citrus aurantiifolia	FooDB	31437929
Plant	Lactuca sativa	FooDB	31437929
Plant	Vaccinium elliottii	FooDB	31437929
Plant	Artemisia dracunculus	FooDB	31437929
Plant	Matricaria recutita	FooDB	31437929
Plant	Ziziphus zizyphus	FooDB	31437929
Plant	Dimocarpus longan	FooDB	31437929
Plant	Malus pumila	FooDB	31437929
Plant	Eragrostis tef	FooDB	31437929
Plant	Salvia hispanica	FooDB	31437929
Plant	Pistacia vera	FooDB	31437929
Plant	Vitellaria paradoxa	FooDB	31437929
Plant	Pangium edule	FooDB	31437929
Plant		FooDB	31437929
Plant	Cynara cardunculus	FooDB	31437929
Plant	Allium	FooDB	31437929
Plant	Brassica oleracea var. viridis	FooDB	31437929
Plant	Punica granatum	FooDB	31437929
Plant	Agave	FooDB	31437929
Plant	Diospyros	FooDB	31437929
Plant	Hedysarum alpinum	FooDB	31437929
Plant	Gossypium	FooDB	31437929
Plant	Vigna aconitifolia	FooDB	31437929
Plant	Amaranthus	FooDB	31437929
Plant	Beta vulgaris	FooDB	31437929
Plant	Mammea americana	FooDB	31437929
Plant	Annona squamosa	FooDB	31437929
Plant	Cucumis sativus	FooDB	31437929
Plant	Brassica alboglabra	FooDB	31437929
Plant	Vitis	FooDB	31437929
Plant	Apium graveolens var. dulce	FooDB	31437929
Plant	Xanthosoma sagittifolium	FooDB	31437929
Plant	Basella alba	FooDB	31437929
Plant	Carya illinoinensis	FooDB	31437929
Plant	Citrus latifolia	FooDB	31437929
Plant	Capsicum baccatum var. baccatum	FooDB	31437929
Plant	Byrsonima crassifolia	FooDB	31437929
Plant	Ribes rubrum	FooDB	31437929
Plant	Cinnamomum aromaticum	FooDB	31437929
Plant	Capsicum pubescens	FooDB	31437929
Plant	Crateva religiosa	FooDB	31437929
Plant	Mentha arvensis	FooDB	31437929
Plant	Brassica rapa var. chinensis	FooDB	31437929
Plant		FooDB	31437929
Plant	Portulaca oleracea	FooDB	31437929
Plant	Ipomoea batatas	FooDB	31437929
Plant	Vitis aestivalis	FooDB	31437929
Plant	Eugenia javanica	FooDB	31437929
Plant	Pastinaca sativa	FooDB	31437929
Plant	Cucurbita maxima	FooDB	31437929
Plant	Chenopodium album	FooDB	31437929
Plant	Psophocarpus tetragonolobus	FooDB	31437929
Plant	Vaccinium stamineum	FooDB	31437929
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant	Allium ampeloprasum	FooDB	31437929
Plant	Brassica oleracea	FooDB	31437929
Plant	Sechium edule	FooDB	31437929
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929
Plant	Grataegosorbus mitschurinii	FooDB	31437929
Plant	Diospyros virginiana	FooDB	31437929
Plant	Origanum x majoricum	FooDB	31437929
Plant	Rubus x loganobaccus	FooDB	31437929
Plant	Taraxacum officinale	FooDB	31437929
Plant	Tragopogon porrifolius	FooDB	31437929
Plant	Rumex	FooDB	31437929
Plant	Allium ascalonicum	FooDB	31437929
Plant	Curcuma longa	FooDB	31437929
Plant	Ananas comosus	FooDB	31437929
Plant	Rubus chamaemorus	FooDB	31437929
Plant	Persea americana	FooDB	31437929
Plant	Elettaria cardamomum	FooDB	31437929
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929
Plant	Amelanchier alnifolia	FooDB	31437929
Plant	Eugenia uniflora	FooDB	31437929
Plant	Annona reticulata	FooDB	31437929
Plant	Cichorium intybus	FooDB	31437929
Plant	Sesbania bispinosa	FooDB	31437929
Plant	Brassica oleracea var. botrytis	FooDB	31437929
Plant	Chenopodium quinoa	FooDB	31437929
Plant	Cucumis melo	FooDB	31437929
Plant	Ribes x nidigrolaria	FooDB	31437929
Plant	Garcinia mangostana	FooDB	31437929
Plant	Corchorus olitorius	FooDB	31437929
Plant	Juglans nigra	FooDB	31437929
Plant	Glycine max	FooDB	31437929
Plant	Dioscorea pentaphylla	FooDB	31437929
Plant	Cinnamomum verum	FooDB	31437929
Plant	Lathyrus sativus	FooDB	31437929
Plant	Allium tuberosum	FooDB	31437929
Plant	Petasites japonicus	FooDB	31437929
Plant	Gaylussacia baccata	FooDB	31437929
Plant	Mentha x piperita	FooDB	31437929
Plant	Ocimum basilicum	FooDB	31437929
Plant	Prunus tomentosa	FooDB	31437929
Plant	Maranta arundinacea	FooDB	31437929
Plant	Citrus limon	FooDB	31437929
Plant	Matteuccia struthiopteris	FooDB	31437929
Plant	Cucurbita moschata	FooDB	31437929
Plant	Macadamia	FooDB	31437929
Plant	Tilia	FooDB	31437929
Plant	Capsicum annuum var. annuum	FooDB	31437929
Plant	Apium graveolens var. rapaceum	FooDB	31437929
Plant	Papaver	FooDB	31437929
Plant	Vaccinium myrtilloides	FooDB	31437929
Plant	Rosa	FooDB	31437929
Plant	Sesamum orientale	FooDB	31437929
Plant	Nelumbo	FooDB	31437929
Plant	Brassica oleracea var. conica	FooDB	31437929
Plant	Annona cherimola	FooDB	31437929
Plant	Brassica rapa var. pekinensis	FooDB	31437929
Plant	Brassica rapa	FooDB	31437929
Plant	Lippia graveolens	FooDB	31437929
Plant	Prunus	FooDB	31437929
Plant	Citrus sinensis	FooDB	31437929
Plant	Capparis spinosa	FooDB	31437929
Plant	Lens culinaris	FooDB	31437929
Plant	Vaccinium deliciosum	FooDB	31437929
Plant	Phaseolus lunatus	FooDB	31437929
Plant	Artocarpus heterophyllus	FooDB	31437929
Plant	Prunus virginiana	FooDB	31437929
Plant	Linum usitatissimum	FooDB	31437929
Plant	Musa acuminata	FooDB	31437929
Plant	Citrullus lanatus	FooDB	31437929
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929
Plant	Macadamia tetraphylla	FooDB	31437929
Plant	Prunus domestica	FooDB	31437929
Plant	Prunus armeniaca	FooDB	31437929
Plant	Phyllostachys edulis	FooDB	31437929
Plant	Lagenaria siceraria	FooDB	31437929
Plant	Carum carvi	FooDB	31437929
Plant	Allium schoenoprasum	FooDB	31437929
Plant	Citrus reticulata	FooDB	31437929
Plant	Carissa macrocarpa	FooDB	31437929
Plant	Averrhoa carambola	FooDB	31437929
Plant	Satureja hortensis	FooDB	31437929
Plant	Brassica rapa var. rapa	FooDB	31437929
Plant	Anethum graveolens	FooDB	31437929
Plant	Sorbus aucuparia	FooDB	31437929
Plant	Coriandrum sativum	FooDB	31437929
Plant	Nelumbo nucifera	FooDB	31437929
Plant	Bertholletia excelsa	FooDB	31437929
Plant	Cymbopogon citratus	FooDB	31437929
Plant	Brassica oleracea var. costata	FooDB	31437929
Plant	Panax	FooDB	31437929
Plant	Ceratonia siliqua	FooDB	31437929
Plant	Luffa aegyptiaca	FooDB	31437929
Plant	Anacardium occidentale	FooDB	31437929
Plant	Carthamus tinctorius	FooDB	31437929
Plant	Camellia sinensis	FooDB	31437929
Plant	Cicer arietinum	FooDB	31437929
Plant	Rubus occidentalis	FooDB	31437929
Plant	Vigna umbellata	FooDB	31437929
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant	Allium fistulosum	FooDB	31437929
Plant	Capsicum	FooDB	31437929
Plant	Vaccinium alaskaense	FooDB	31437929
Plant	Lupinus	FooDB	31437929
Plant	Tilia cordata	FooDB	31437929
Plant	Prunus persica var. nucipersica	FooDB	31437929
Plant	Eriobotrya japonica	FooDB	31437929
Plant	Durio zibethinus	FooDB	31437929
Plant	Brassica napus var. pabularia	FooDB	31437929
Plant	Phaseolus vulgaris	FooDB	31437929
Plant	Oenothera biennis	FooDB	31437929
Plant	Diospyros kaki	FooDB	31437929
Plant	Ribes glandulosum	FooDB	31437929
Plant	Theobroma cacao	FooDB	31437929
Plant	Daucus carota ssp. sativus	FooDB	31437929
Plant	Virola surinamensis	FooDB	31437929
Plant	Verbena officinalis	FooDB	31437929
Plant	Rumex acetosa	FooDB	31437929
Plant	Vaccinium oxycoccos	FooDB	31437929
Plant	Vaccinium myrtillus	FooDB	31437929
Plant	Brassica oleracea var. capitata	FooDB	31437929
Plant	Syzygium aromaticum	FooDB	31437929
Plant	Pyrus pyrifolia	FooDB	31437929
Plant	Vicia faba	FooDB	31437929
Plant	Vaccinium parvifolium	FooDB	31437929
Plant	Aloysia triphylla	FooDB	31437929
Plant	Capsicum chinense	FooDB	31437929
Plant	Theobroma grandiflorum	FooDB	31437929
Plant	Vaccinium reticulatum	FooDB	31437929
Plant	Solanum quitoense	FooDB	31437929
Plant	Ginkgo biloba	FooDB	31437929
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929
Plant	Flammulina velutipes	FooDB	31437929
Plant	Satureja montana	FooDB	31437929
Plant	Citrus japonica	FooDB	31437929
Plant		FooDB	31437929
Plant	Vitis vinifera	FooDB	31437929
Plant	Capsicum annuum	FooDB	31437929
Plant	Prunus avium	FooDB	31437929
Plant	Perideridia oregana	FooDB	31437929
Plant	Vaccinium arboreum	FooDB	31437929
Plant	Pouteria sapota	FooDB	31437929
Plant	Wasabia japonica	FooDB	31437929
Plant	Piper nigrum	FooDB	31437929
Plant	Origanum onites	FooDB	31437929
Plant	Origanum vulgare	FooDB	31437929
Plant	Viburnum edule	FooDB	31437929
Plant	Dioscorea	FooDB	31437929
Plant	Momordica charantia	FooDB	31437929
Plant	Brassica oleracea var. italica	FooDB	31437929
Plant	Vaccinium uliginosum	FooDB	31437929
Plant	Castanea	FooDB	31437929
Plant	Rubus ursinus x idaeus	FooDB	31437929
Plant	Solanum melongena	FooDB	31437929
Plant	Cirsium	FooDB	31437929
Plant	Pleurotus ostreatus	FooDB	31437929
Plant	Opuntia	FooDB	31437929
Plant	Anthriscus cerefolium	FooDB	31437929
Plant	Raphanus sativus var. sativus	FooDB	31437929
Plant	Colocasia esculenta	FooDB	31437929
Plant	Prunus persica var. persica	FooDB	31437929
Plant	Myristica fragrans	FooDB	31437929
Plant	Nuphar lutea	FooDB	31437929
Plant	Lupinus albus	FooDB	31437929
Plant	Pachyrhizus erosus	FooDB	31437929
Plant	Cichorium endivia	FooDB	31437929
Plant	Apium graveolens	FooDB	31437929
Plant	Elaeis	FooDB	31437929
Plant	Cinnamomum	FooDB	31437929
Plant	Ribes uva-crispa	FooDB	31437929
Plant	Feijoa sellowiana	FooDB	31437929
Plant	Dysphania ambrosioides	FooDB	31437929
Plant	Raphanus sativus var. niger	FooDB	31437929
Plant	Photinia melanocarpa	FooDB	31437929
Plant	Salvia officinalis	FooDB	31437929
Plant	Rheum rhabarbarum	FooDB	31437929
Plant	Vaccinium	FooDB	31437929
Plant	Lablab purpureus	FooDB	31437929
Plant	Crocus sativus	FooDB	31437929
Plant	Cydonia oblonga	FooDB	31437929
Plant	Citrus maxima	FooDB	31437929
Plant	Syzygium jambos	FooDB	31437929
Plant	Annona muricata	FooDB	31437929
Plant	Salix pulchra	FooDB	31437929
Plant	Castanea sativa	FooDB	31437929
Plant	Cucurbita	FooDB	31437929
Plant	Fagus	FooDB	31437929
Plant	Opuntia cochenillifera	FooDB	31437929
Plant	Vaccinium ovatum	FooDB	31437929
Plant	Cocos nucifera	FooDB	31437929
Plant	Tamarindus indica	FooDB	31437929
Plant	Phaseolus coccineus	FooDB	31437929
Plant	Thymus pulegioides	FooDB	31437929
Plant	Mespilus germanica	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Brassica rapa var. perviridis	FooDB	31437929
Plant	Mentha aquatica	FooDB	31437929
Plant	Solanum tuberosum	FooDB	31437929
Plant	Salvia elegans	FooDB	31437929
Plant	Mentha	FooDB	31437929
Plant	Psidium guajava	FooDB	31437929
Plant	Sagittaria latifolia	FooDB	31437929
Plant	Olea europaea	FooDB	31437929
Plant	Sambucus	FooDB	31437929
Plant	Pinus	FooDB	31437929
Plant	Syzygium cumini	FooDB	31437929
Plant	Tilia tomentosa	FooDB	31437929
Plant	Daucus carota	FooDB	31437929
Plant	Typha angustifolia	FooDB	31437929
Plant	Vaccinium vitis-idaea	FooDB	31437929
Plant	Empetrum nigrum	FooDB	31437929
Plant	Valerianella locusta	FooDB	31437929
Plant	Myrica rubra	FooDB	31437929
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929
Plant	Sisymbrium	FooDB	31437929
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant	Vanilla	FooDB	31437929
Plant	Raphanus sativus	FooDB	31437929
Plant	Vigna radiata	FooDB	31437929
Plant	Carya	FooDB	31437929
Plant	Prunus dulcis	FooDB	31437929
Plant	Manihot esculenta	FooDB	31437929
Plant	Physalis philadelphica var. immaculata	FooDB	31437929
Plant	Borago officinalis	FooDB	31437929
Plant	Hyssopus officinalis	FooDB	31437929
Plant	Beta vulgaris ssp. cicla	FooDB	31437929
Plant	Scorzonera hispanica	FooDB	31437929
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929
Plant	Angelica keiskei	FooDB	31437929
Plant	Ipomoea aquatica	FooDB	31437929
Plant	Musa x paradisiaca	FooDB	31437929
Plant	Cuminum cyminum	FooDB	31437929
Plant	Rubus spectabilis	FooDB	31437929
Plant	Allium sativum	FooDB	31437929
Plant	Arachis hypogaea	FooDB	31437929
Plant	Rubus idaeus	FooDB	31437929
Plant	Cantharellus cibarius	FooDB	31437929
Plant	Fragaria x ananassa	FooDB	31437929
Plant	Pyrus communis	FooDB	31437929
Plant	Sinapis alba	FooDB	31437929
Plant	Apium graveolens var. secalinum	FooDB	31437929
Plant	Brassica ruvo	FooDB	31437929
Plant	Morus nigra	FooDB	31437929
Plant	Solanum lycopersicum	FooDB	31437929
Plant	Abelmoschus esculentus	FooDB	31437929
Plant	Moringa oleifera	FooDB	31437929
Plant	Mentha spicata	FooDB	31437929
Plant	Pinus edulis	FooDB	31437929
Plant	Passiflora edulis	FooDB	31437929
Plant	Vigna angularis	FooDB	31437929
Plant	Helianthus annuus	FooDB	31437929
Plant	Opuntia macrorhiza	FooDB	31437929
Plant	Cucurbita pepo var. clypeata	FooDB	31437929
Plant	Manilkara zapota	FooDB	31437929
Plant	Pisum sativum	FooDB	31437929
Plant	Corylus	FooDB	31437929
Plant	Zingiber officinale	FooDB	31437929
Plant	Malus	FooDB	31437929
Plant	Juglans	FooDB	31437929
Plant	Petroselinum crispum	FooDB	31437929
Plant	Sambucus nigra	FooDB	31437929
Plant	Allium cepa	FooDB	31437929
Plant	Ribes nigrum	FooDB	31437929
Plant	Mangifera indica	FooDB	31437929
Plant	Illicium verum	FooDB	31437929
Plant	Laurus nobilis	FooDB	31437929
Plant	Chamaemelum nobile	FooDB	31437929
Plant		FooDB	31437929
Plant	Auricularia auricula-judae	FooDB	31437929
Plant	Attalea speciosa	FooDB	31437929
Plant	Juglans ailanthifolia	FooDB	31437929
Plant	Melissa officinalis	FooDB	31437929
Plant	Hippophae rhamnoides	FooDB	31437929
Plant	Spinacia oleracea	FooDB	31437929
Plant	Polygonum alpinum	FooDB	31437929
Plant	Brassica juncea	FooDB	31437929
Plant	Pediomelum esculentum	FooDB	31437929
Plant	Auricularia polytricha	FooDB	31437929
Plant	Camellia oleifera	FooDB	31437929
Plant	Carica papaya	FooDB	31437929
Plant	Vaccinium corymbosum	FooDB	31437929
Plant	Actinidia chinensis	FooDB	31437929
Plant	Chrysanthemum coronarium	FooDB	31437929
Plant	Eleocharis dulcis	FooDB	31437929
Plant	Thymus vulgaris	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0304325

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

28493

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Gregersen N, Kolvraa S, Mortensen PB: Acyl-CoA: glycine N-acyltransferase: in vitro studies on the glycine conjugation of straight- and branched-chained acyl-CoA esters in human liver. Biochem Med Metab Biol. 1986 Apr;35(2):210-8. doi: 10.1016/0885-4505(86)90076-9. [PubMed:3707752 ]

Showing metabocard for decanoyl-CoA (MMDBc0033018)

MOL for #<Metabolite:0x00007feca0611a40>

3D MOL for #<Metabolite:0x00007feca0611a40>

3D SDF for #<Metabolite:0x00007feca0611a40>

3D-SDF for #<Metabolite:0x00007feca0611a40>

PDB for #<Metabolite:0x00007feca0611a40>

3D PDB for #<Metabolite:0x00007feca0611a40>

SMILES for #<Metabolite:0x00007feca0611a40>

INCHI for #<Metabolite:0x00007feca0611a40>

Structure for #<Metabolite:0x00007feca0611a40>

3D Structure for #<Metabolite:0x00007feca0611a40>