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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:55:34 UTC

Update Date

2021-09-24 08:55:34 UTC

HMDB ID

HMDB0304325

Secondary Accession Numbers

None

Metabolite Identification

Common Name

decanoyl-CoA

Description

Decanoyl-coa, also known as 10:0-coa or decanoyl-coenzyme a, is a member of the class of compounds known as 2,3,4-saturated fatty acyl coas. 2,3,4-saturated fatty acyl coas are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. Thus, decanoyl-coa is considered to be a fatty ester lipid molecule. Decanoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Decanoyl-coa can be synthesized from decanoic acid and coenzyme A. Decanoyl-coa can also be synthesized into 3-oxodecanoyl-CoA. Decanoyl-coa can be found in a number of food items such as swede, triticale, ohelo berry, and moth bean, which makes decanoyl-coa a potential biomarker for the consumption of these food products. Decanoyl-coa may be a unique S.cerevisiae (yeast) metabolite.

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>
HMDB0304325

> <DATABASE_NAME>
hmdb

> <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
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 15 16  1  0
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  1 60  1  0
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 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
  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

View in JSmol View Stereo Labels

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

Chemical Formula

C₃₁H₅₄N₇O₁₇P₃S

Average Molecular Weight

921.783

Monoisotopic Molecular Weight

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

Not Available

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 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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

Not Available

Predicted Molecular Properties

Property	Value	Source
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	273.823	32859911
AllCCS	[M+H-H2O]+	274.386	32859911
AllCCS	[M+Na]+	273.083	32859911
AllCCS	[M+NH4]+	273.255	32859911
AllCCS	[M-H]-	274.714	32859911
AllCCS	[M+Na-2H]-	279.906	32859911
AllCCS	[M+HCOO]-	285.616	32859911
DeepCCS	[M+H]+	231.764	30932474
DeepCCS	[M-H]-	230.068	30932474
DeepCCS	[M-2H]-	264.445	30932474
DeepCCS	[M+Na]+	238.055	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - decanoyl-CoA 10V, Positive-QTOF	splash10-0f79-1954000202-8d907a9f329604f17ece	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - decanoyl-CoA 20V, Positive-QTOF	splash10-0019-0962100000-ed75a9f7f93a2ec0ff66	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - decanoyl-CoA 40V, Positive-QTOF	splash10-0019-1931000000-325d65bba2be79776f67	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - decanoyl-CoA 10V, Negative-QTOF	splash10-0kji-2911031304-cd2823d592b2c6993b1c	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - decanoyl-CoA 20V, Negative-QTOF	splash10-001i-2901110000-23abe6fff1dc8b31aad0	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - decanoyl-CoA 40V, Negative-QTOF	splash10-056r-7900100000-a458d99a8f9f4588efa1	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - decanoyl-CoA 10V, Positive-QTOF	splash10-00di-0000000009-9c6e246136b34450c460	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - decanoyl-CoA 20V, Positive-QTOF	splash10-000i-0901101444-7d82560a0eb08046a336	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - decanoyl-CoA 40V, Positive-QTOF	splash10-014i-0001900000-6a815c213e5111ab7135	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - decanoyl-CoA 10V, Negative-QTOF	splash10-00di-0000000009-b80ec55ac3d3f5f28bff	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - decanoyl-CoA 20V, Negative-QTOF	splash10-00fr-4300202419-e5dbe4788b92dec8f8ff	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - decanoyl-CoA 40V, Negative-QTOF	splash10-0ftr-5504602935-4a47c48ba0e88b3c9b65	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1907201

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for decanoyl-CoA (HMDB0304325)

MOL for HMDB0304325 (decanoyl-CoA)

3D MOL for HMDB0304325 (decanoyl-CoA)

3D SDF for HMDB0304325 (decanoyl-CoA)

3D-SDF for HMDB0304325 (decanoyl-CoA)

PDB for HMDB0304325 (decanoyl-CoA)

3D PDB for HMDB0304325 (decanoyl-CoA)

SMILES for HMDB0304325 (decanoyl-CoA)

INCHI for HMDB0304325 (decanoyl-CoA)

Structure for HMDB0304325 (decanoyl-CoA)

3D Structure for HMDB0304325 (decanoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra