MiMeDB: Showing metabocard for 3-Oxodecanoyl-CoA (MMDBc0029740)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:39:42 UTC

Update Date

2022-08-31 17:16:27 UTC

Metabolite ID

MMDBc0029740

Metabolite Identification

Common Name

3-Oxodecanoyl-CoA

Description

3-Oxodecanoyl-CoA is an intermediate in fatty acid metabolism, the substrate of the enzyme acetyl-Coenzyme A acetyltransferase 1 and 2 [EC:2.3.1.16-2.3.1.9]; 3-Oxodecanoyl-CoA is an intermediate in fatty acid elongation, being the substrate of the enzymes beta-hydroxyacyl-CoA dehydrogenase and 3-hydroxyacyl-CoA dehydrogenase [EC 1.1.1.211-1.1.1.35]. (KEGG)

Structure

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


  Mrv0541 02231219492D          

 60 62  0  0  1  0            999 V2000
   21.1724   -5.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8954   -5.3360    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4698   -6.3588    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.8911   -6.2119    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3786   -7.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -5.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -7.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014   -6.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485   -4.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2833   -4.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1380   -5.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5076   -5.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6442   -6.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9535   -7.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9860   -5.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9035   -7.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2279   -5.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542   -6.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4021   -5.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2449   -5.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4317   -6.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0104   -6.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -8.8523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373  -10.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422   -8.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -9.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422  -11.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2401   -6.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0828   -6.2980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959   -6.7332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1099   -7.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3800   -6.9895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5936   -8.0681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0484   -6.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -9.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8188   -9.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -9.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0655   -6.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422  -10.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8187   -6.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3125   -6.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4025   -5.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7287   -7.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -9.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4869   -6.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9083   -6.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6614   -6.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4366   -5.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1897   -5.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7683   -5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8580   -5.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0152   -5.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3297   -5.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6110   -5.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3469   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2793   -4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7511   -5.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5938   -5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5042   -6.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9256   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
 13 41  1  0  0  0  0
 16 40  1  0  0  0  0
 19 45  2  0  0  0  0
 20 53  2  0  0  0  0
 21 55  2  0  0  0  0
 22 60  2  0  0  0  0
 33 23  1  1  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 36  2  0  0  0  0
 24 37  1  0  0  0  0
 25 35  2  0  0  0  0
 25 44  1  0  0  0  0
 26 39  1  0  0  0  0
 26 44  2  0  0  0  0
 27 39  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 53  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 40 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 53  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
M  END

HMDB0003939
     RDKit          3D
3-Oxodecanoyl-CoA
112114  0  0  0  0  0  0  0  0999 V2000
   13.1613    1.4136   -2.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9125    0.9490   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5843   -0.5339   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466   -0.8980    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958   -2.3668    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7686   -2.6773    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6563   -1.8516    2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606   -2.0700    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1906   -2.9588    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2172   -1.1565    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932   -1.5296    1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -2.5513    0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -0.7354    1.2967 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262    0.7615    2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    1.8919    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    2.2454    0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    2.7661    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    2.8987    1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    3.1032   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013    3.4241   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    2.4417   -1.6583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908    1.6324   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    1.5828    0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    0.6900   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    0.8651   -2.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -0.7350   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -1.2766   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.7742    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.5740   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -1.0401   -0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -1.8039   -0.5097 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8875   -2.2658    0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -3.1942   -1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241   -0.7871   -1.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390    0.6681   -0.3482 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1568    0.5539    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691    1.8176   -1.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2941    1.2616   -0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2643    0.3579   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6282    1.0474   -0.4772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5982    0.1486   -0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5379    0.0155    0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2662   -1.2012    0.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8800   -2.4065    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8730   -3.3103    0.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8836   -2.6793   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1038   -3.1183   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5427   -4.4469   -0.7476 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9134   -2.1929   -1.4209 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5626   -0.9178   -1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3690   -0.5150   -1.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4921   -1.3556   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6630    0.1161    1.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4271    0.3476    2.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8679    1.3724    0.9703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7236    2.4228    1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1726    3.5311    2.3154 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.5310    2.9612    3.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5145    3.7340    2.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0134    5.0088    2.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2520    0.5522   -3.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0570    2.0578   -2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2775    2.0276   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0173    1.4818   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7819    1.1762   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6367   -0.7418   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4218   -1.1184   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4940   -0.2806    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2354   -0.6162    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1133   -2.6352   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8417   -2.9706   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7058   -2.5148    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5031   -3.7599    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9640   -0.7811    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6080   -2.1576    3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556   -1.1508    3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611   -0.1331    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    1.0975    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    0.6241    3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152    2.7738    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250    1.7575    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    2.1374   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    3.9273   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    2.2081   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    4.3610   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    3.8862   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    2.2725   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    1.0669   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.0091   -3.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -0.8563   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175   -1.0783   -2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -2.3763   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -1.8064    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -0.0428    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -0.6944    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -2.6186   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378   -1.5298   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -3.0107   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254    2.5999   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0695    0.0885   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432   -0.5859   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6357    1.8854   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39100  1  0
 39101  1  0
 40102  1  6
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 50107  1  0
 53108  1  1
 54109  1  0
 55110  1  1
 59111  1  0
 60112  1  0
M  END


  Mrv0541 02231219492D          

 60 62  0  0  1  0            999 V2000
   21.1724   -5.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8954   -5.3360    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8911   -6.2119    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3786   -7.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5042   -6.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9256   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 59  1  0  0  0  0
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  2  6  1  0  0  0  0
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  3  8  1  0  0  0  0
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 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
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 13 41  1  0  0  0  0
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 29 53  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 40 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 53  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
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 55 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029740

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26?,30-/m1/s1

> <INCHI_KEY>
AZCVXMAPLHSIKY-BOJFXZHGSA-N

> <FORMULA>
C31H52N7O18P3S

> <MOLECULAR_WEIGHT>
935.767

> <EXACT_MASS>
935.230238121

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
85.79199249983307

> <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)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-3.8299777323679947

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045157335392

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479623287816

> <JCHEM_PKA_STRONGEST_BASIC>
4.946041888096896

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
209.73510000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003939
     RDKit          3D
3-Oxodecanoyl-CoA
112114  0  0  0  0  0  0  0  0999 V2000
   13.1613    1.4136   -2.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9125    0.9490   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5843   -0.5339   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466   -0.8980    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958   -2.3668    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7686   -2.6773    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6563   -1.8516    2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606   -2.0700    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1906   -2.9588    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2172   -1.1565    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932   -1.5296    1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -2.5513    0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -0.7354    1.2967 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262    0.7615    2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    1.8919    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    2.2454    0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    2.7661    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    2.8987    1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    3.1032   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013    3.4241   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    2.4417   -1.6583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908    1.6324   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    1.5828    0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    0.6900   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    0.8651   -2.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -0.7350   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -1.2766   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.7742    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.5740   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -1.0401   -0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -1.8039   -0.5097 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8875   -2.2658    0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -3.1942   -1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241   -0.7871   -1.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390    0.6681   -0.3482 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1568    0.5539    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691    1.8176   -1.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2941    1.2616   -0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2643    0.3579   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6282    1.0474   -0.4772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5982    0.1486   -0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5379    0.0155    0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2662   -1.2012    0.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8800   -2.4065    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8730   -3.3103    0.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8836   -2.6793   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1038   -3.1183   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2354   -0.6162    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7651    3.9273   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5793   -0.6944    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -2.6186   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9695   -2.7120    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      39.522 -10.579   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      14.738  -9.961   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      19.544 -11.870   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      22.197 -11.596   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      15.640 -14.587   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      13.706 -11.103   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      11.732 -13.810   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      18.296 -12.773   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      15.771  -8.818   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.595  -8.928   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      20.791 -10.967   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      15.881 -10.993   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      23.603 -12.224   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      20.447 -13.117   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      18.641 -10.622   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      27.820 -14.111   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      22.825 -10.190   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      21.568 -13.001   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      28.751 -10.144   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      34.057  -9.596   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      43.739 -12.465   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      41.086 -12.740   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      13.696 -16.524   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      13.696 -19.003   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      10.905 -16.224   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       9.572 -18.534   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      10.905 -20.844   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      30.315 -12.305   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      35.621 -11.756   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      14.179 -12.569   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.272 -13.813   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.643 -13.047   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.175 -15.060   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.890 -12.144   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.239 -16.994   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.595 -17.764   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.239 -18.534   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.256 -11.950   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.905 -19.304   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.662 -12.579   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.850 -11.321   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.885 -10.544   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.627 -13.356   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.572 -16.994   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.909 -11.676   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      31.562 -11.402   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.968 -12.030   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      47.482  -9.756   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      48.887 -10.385   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      46.234 -10.659   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      50.135  -9.482   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      44.828 -10.031   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      34.215 -11.127   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      51.541 -10.111   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      43.581 -10.934   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      52.788  -9.208   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      36.869 -10.853   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      42.175 -10.305   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      38.275 -11.482   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      40.928 -11.208   0.000  0.00  0.00           C+0
CONECT    1   59   60                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   15                                             
CONECT    4   11   13   17   18                                             
CONECT    5   32   33                                                       
CONECT    6    2   30                                                       
CONECT    7   31                                                            
CONECT    8    3   34                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   41                                                       
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16   40                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   45                                                            
CONECT   20   53                                                            
CONECT   21   55                                                            
CONECT   22   60                                                            
CONECT   23   33   35   36                                                  
CONECT   24   36   37                                                       
CONECT   25   35   44                                                       
CONECT   26   39   44                                                       
CONECT   27   39                                                            
CONECT   28   45   46                                                       
CONECT   29   53   57                                                       
CONECT   30    6   31   32                                                  
CONECT   31    7   30   33                                                  
CONECT   32    5   30   34                                                  
CONECT   33    5   23   31                                                  
CONECT   34    8   32                                                       
CONECT   35   23   25   37                                                  
CONECT   36   23   24                                                       
CONECT   37   24   35   39                                                  
CONECT   38   40   41   42   43                                             
CONECT   39   26   27   37                                                  
CONECT   40   16   38   45                                                  
CONECT   41   13   38                                                       
CONECT   42   38                                                            
CONECT   43   38                                                            
CONECT   44   25   26                                                       
CONECT   45   19   28   40                                                  
CONECT   46   28   47                                                       
CONECT   47   46   53                                                       
CONECT   48   49   50                                                       
CONECT   49   48   51                                                       
CONECT   50   48   52                                                       
CONECT   51   49   54                                                       
CONECT   52   50   55                                                       
CONECT   53   20   29   47                                                  
CONECT   54   51   56                                                       
CONECT   55   21   52   58                                                  
CONECT   56   54                                                            
CONECT   57   29   59                                                       
CONECT   58   55   60                                                       
CONECT   59    1   57                                                       
CONECT   60    1   22   58                                                  
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

COMPND    HMDB0003939
HETATM    1  C1  UNL     1      13.161   1.414  -2.804  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.912   0.949  -1.386  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.584  -0.534  -1.362  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.347  -0.898   0.094  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.996  -2.367   0.254  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.769  -2.677   1.703  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.656  -1.852   2.282  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.361  -2.070   1.637  1.00  0.00           C  
HETATM    9  O1  UNL     1       9.191  -2.959   0.843  1.00  0.00           O  
HETATM   10  C9  UNL     1       8.217  -1.157   1.976  1.00  0.00           C  
HETATM   11  C10 UNL     1       6.993  -1.530   1.266  1.00  0.00           C  
HETATM   12  O2  UNL     1       7.069  -2.551   0.540  1.00  0.00           O  
HETATM   13  S1  UNL     1       5.427  -0.735   1.297  1.00  0.00           S  
HETATM   14  C11 UNL     1       5.326   0.762   2.267  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.145   1.892   1.667  1.00  0.00           C  
HETATM   16  N1  UNL     1       5.747   2.245   0.336  1.00  0.00           N  
HETATM   17  C13 UNL     1       4.433   2.766   0.062  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.679   2.899   1.028  1.00  0.00           O  
HETATM   19  C14 UNL     1       4.074   3.103  -1.303  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.701   3.424  -1.675  1.00  0.00           C  
HETATM   21  N2  UNL     1       1.687   2.442  -1.658  1.00  0.00           N  
HETATM   22  C16 UNL     1       1.091   1.632  -0.719  1.00  0.00           C  
HETATM   23  O4  UNL     1       1.361   1.583   0.482  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.026   0.690  -1.174  1.00  0.00           C  
HETATM   25  O5  UNL     1      -0.250   0.865  -2.533  1.00  0.00           O  
HETATM   26  C18 UNL     1       0.282  -0.735  -0.816  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.526  -1.277  -1.436  1.00  0.00           C  
HETATM   28  C20 UNL     1       0.508  -0.774   0.705  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.961  -1.574  -1.129  1.00  0.00           C  
HETATM   30  O6  UNL     1      -1.976  -1.040  -0.334  1.00  0.00           O  
HETATM   31  P1  UNL     1      -3.450  -1.804  -0.510  1.00  0.00           P  
HETATM   32  O7  UNL     1      -3.888  -2.266   0.884  1.00  0.00           O  
HETATM   33  O8  UNL     1      -3.340  -3.194  -1.455  1.00  0.00           O  
HETATM   34  O9  UNL     1      -4.624  -0.787  -1.182  1.00  0.00           O  
HETATM   35  P2  UNL     1      -4.739   0.668  -0.348  1.00  0.00           P  
HETATM   36  O10 UNL     1      -4.157   0.554   1.048  1.00  0.00           O  
HETATM   37  O11 UNL     1      -3.769   1.818  -1.162  1.00  0.00           O  
HETATM   38  O12 UNL     1      -6.294   1.262  -0.232  1.00  0.00           O  
HETATM   39  C22 UNL     1      -7.264   0.358  -0.630  1.00  0.00           C  
HETATM   40  C23 UNL     1      -8.628   1.047  -0.477  1.00  0.00           C  
HETATM   41  O13 UNL     1      -9.598   0.149  -0.881  1.00  0.00           O  
HETATM   42  C24 UNL     1     -10.538   0.016   0.121  1.00  0.00           C  
HETATM   43  N3  UNL     1     -11.266  -1.201   0.051  1.00  0.00           N  
HETATM   44  C25 UNL     1     -10.880  -2.407   0.498  1.00  0.00           C  
HETATM   45  N4  UNL     1     -11.873  -3.310   0.239  1.00  0.00           N  
HETATM   46  C26 UNL     1     -12.884  -2.679  -0.370  1.00  0.00           C  
HETATM   47  C27 UNL     1     -14.104  -3.118  -0.839  1.00  0.00           C  
HETATM   48  N5  UNL     1     -14.543  -4.447  -0.748  1.00  0.00           N  
HETATM   49  N6  UNL     1     -14.913  -2.193  -1.421  1.00  0.00           N  
HETATM   50  C28 UNL     1     -14.563  -0.918  -1.542  1.00  0.00           C  
HETATM   51  N7  UNL     1     -13.369  -0.515  -1.077  1.00  0.00           N  
HETATM   52  C29 UNL     1     -12.492  -1.356  -0.483  1.00  0.00           C  
HETATM   53  C30 UNL     1      -9.663   0.116   1.378  1.00  0.00           C  
HETATM   54  O14 UNL     1     -10.427   0.348   2.501  1.00  0.00           O  
HETATM   55  C31 UNL     1      -8.868   1.372   0.970  1.00  0.00           C  
HETATM   56  O15 UNL     1      -9.724   2.423   1.183  1.00  0.00           O  
HETATM   57  P3  UNL     1      -9.173   3.531   2.315  1.00  0.00           P  
HETATM   58  O16 UNL     1      -9.531   2.961   3.691  1.00  0.00           O  
HETATM   59  O17 UNL     1      -7.514   3.734   2.276  1.00  0.00           O  
HETATM   60  O18 UNL     1     -10.013   5.009   2.191  1.00  0.00           O  
HETATM   61  H1  UNL     1      13.252   0.552  -3.515  1.00  0.00           H  
HETATM   62  H2  UNL     1      14.057   2.058  -2.890  1.00  0.00           H  
HETATM   63  H3  UNL     1      12.278   2.028  -3.151  1.00  0.00           H  
HETATM   64  H4  UNL     1      12.017   1.482  -0.959  1.00  0.00           H  
HETATM   65  H5  UNL     1      13.782   1.176  -0.727  1.00  0.00           H  
HETATM   66  H6  UNL     1      11.637  -0.742  -1.895  1.00  0.00           H  
HETATM   67  H7  UNL     1      13.422  -1.118  -1.766  1.00  0.00           H  
HETATM   68  H8  UNL     1      11.494  -0.281   0.474  1.00  0.00           H  
HETATM   69  H9  UNL     1      13.235  -0.616   0.680  1.00  0.00           H  
HETATM   70  H10 UNL     1      11.113  -2.635  -0.326  1.00  0.00           H  
HETATM   71  H11 UNL     1      12.842  -2.971  -0.149  1.00  0.00           H  
HETATM   72  H12 UNL     1      12.706  -2.515   2.284  1.00  0.00           H  
HETATM   73  H13 UNL     1      11.503  -3.760   1.785  1.00  0.00           H  
HETATM   74  H14 UNL     1      10.964  -0.781   2.348  1.00  0.00           H  
HETATM   75  H15 UNL     1      10.608  -2.158   3.379  1.00  0.00           H  
HETATM   76  H16 UNL     1       8.056  -1.151   3.091  1.00  0.00           H  
HETATM   77  H17 UNL     1       8.561  -0.133   1.666  1.00  0.00           H  
HETATM   78  H18 UNL     1       4.278   1.098   2.315  1.00  0.00           H  
HETATM   79  H19 UNL     1       5.709   0.624   3.307  1.00  0.00           H  
HETATM   80  H20 UNL     1       5.915   2.774   2.364  1.00  0.00           H  
HETATM   81  H21 UNL     1       7.225   1.758   1.781  1.00  0.00           H  
HETATM   82  H22 UNL     1       6.396   2.137  -0.464  1.00  0.00           H  
HETATM   83  H23 UNL     1       4.765   3.927  -1.698  1.00  0.00           H  
HETATM   84  H24 UNL     1       4.398   2.208  -1.961  1.00  0.00           H  
HETATM   85  H25 UNL     1       2.339   4.361  -1.099  1.00  0.00           H  
HETATM   86  H26 UNL     1       2.760   3.886  -2.736  1.00  0.00           H  
HETATM   87  H27 UNL     1       1.250   2.273  -2.681  1.00  0.00           H  
HETATM   88  H28 UNL     1      -0.923   1.067  -0.645  1.00  0.00           H  
HETATM   89  H29 UNL     1      -0.238   0.009  -3.042  1.00  0.00           H  
HETATM   90  H30 UNL     1       2.403  -0.856  -0.879  1.00  0.00           H  
HETATM   91  H31 UNL     1       1.617  -1.078  -2.523  1.00  0.00           H  
HETATM   92  H32 UNL     1       1.553  -2.376  -1.215  1.00  0.00           H  
HETATM   93  H33 UNL     1       0.171  -1.806   1.005  1.00  0.00           H  
HETATM   94  H34 UNL     1      -0.138  -0.043   1.191  1.00  0.00           H  
HETATM   95  H35 UNL     1       1.579  -0.694   0.930  1.00  0.00           H  
HETATM   96  H36 UNL     1      -0.705  -2.619  -0.865  1.00  0.00           H  
HETATM   97  H37 UNL     1      -1.238  -1.530  -2.184  1.00  0.00           H  
HETATM   98  H38 UNL     1      -3.774  -3.011  -2.320  1.00  0.00           H  
HETATM   99  H39 UNL     1      -4.325   2.600  -1.438  1.00  0.00           H  
HETATM  100  H40 UNL     1      -7.070   0.088  -1.675  1.00  0.00           H  
HETATM  101  H41 UNL     1      -7.243  -0.586  -0.032  1.00  0.00           H  
HETATM  102  H42 UNL     1      -8.636   1.885  -1.162  1.00  0.00           H  
HETATM  103  H43 UNL     1     -11.184   0.922   0.151  1.00  0.00           H  
HETATM  104  H44 UNL     1      -9.969  -2.712   0.989  1.00  0.00           H  
HETATM  105  H45 UNL     1     -13.897  -5.221  -0.998  1.00  0.00           H  
HETATM  106  H46 UNL     1     -15.501  -4.687  -0.434  1.00  0.00           H  
HETATM  107  H47 UNL     1     -15.224  -0.207  -2.007  1.00  0.00           H  
HETATM  108  H48 UNL     1      -8.952  -0.713   1.461  1.00  0.00           H  
HETATM  109  H49 UNL     1      -9.831   0.239   3.289  1.00  0.00           H  
HETATM  110  H50 UNL     1      -7.962   1.472   1.577  1.00  0.00           H  
HETATM  111  H51 UNL     1      -7.256   4.367   1.534  1.00  0.00           H  
HETATM  112  H52 UNL     1     -10.762   4.902   1.553  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7   72   73
CONECT    7    8   74   75
CONECT    8    9    9   10
CONECT   10   11   76   77
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   82
CONECT   17   18   18   19
CONECT   19   20   83   84
CONECT   20   21   85   86
CONECT   21   22   87
CONECT   22   23   23   24
CONECT   24   25   26   88
CONECT   25   89
CONECT   26   27   28   29
CONECT   27   90   91   92
CONECT   28   93   94   95
CONECT   29   30   96   97
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   98
CONECT   34   35
CONECT   35   36   36   37   38
CONECT   37   99
CONECT   38   39
CONECT   39   40  100  101
CONECT   40   41   55  102
CONECT   41   42
CONECT   42   43   53  103
CONECT   43   44   52
CONECT   44   45   45  104
CONECT   45   46
CONECT   46   47   47   52
CONECT   47   48   49
CONECT   48  105  106
CONECT   49   50   50
CONECT   50   51  107
CONECT   51   52   52
CONECT   53   54   55  108
CONECT   54  109
CONECT   55   56  110
CONECT   56   57
CONECT   57   58   58   59   60
CONECT   59  111
CONECT   60  112
END

HMDB0003939
     RDKit          3D
3-Oxodecanoyl-CoA
112114  0  0  0  0  0  0  0  0999 V2000
   13.1613    1.4136   -2.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9125    0.9490   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5843   -0.5339   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466   -0.8980    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958   -2.3668    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7686   -2.6773    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6563   -1.8516    2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606   -2.0700    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1906   -2.9588    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2172   -1.1565    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932   -1.5296    1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -2.5513    0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -0.7354    1.2967 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262    0.7615    2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    1.8919    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    2.2454    0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    2.7661    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    2.8987    1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    3.1032   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013    3.4241   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    2.4417   -1.6583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908    1.6324   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    1.5828    0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    0.6900   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    0.8651   -2.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -0.7350   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -1.2766   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.7742    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.5740   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -1.0401   -0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -1.8039   -0.5097 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8875   -2.2658    0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -3.1942   -1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241   -0.7871   -1.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390    0.6681   -0.3482 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1568    0.5539    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691    1.8176   -1.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2941    1.2616   -0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2643    0.3579   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6282    1.0474   -0.4772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5982    0.1486   -0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5379    0.0155    0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2662   -1.2012    0.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8800   -2.4065    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8730   -3.3103    0.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8836   -2.6793   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1038   -3.1183   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5427   -4.4469   -0.7476 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9134   -2.1929   -1.4209 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5626   -0.9178   -1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3690   -0.5150   -1.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4921   -1.3556   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6630    0.1161    1.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4271    0.3476    2.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8679    1.3724    0.9703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7236    2.4228    1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1726    3.5311    2.3154 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.5310    2.9612    3.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5145    3.7340    2.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0134    5.0088    2.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2520    0.5522   -3.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0570    2.0578   -2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2775    2.0276   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0173    1.4818   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7819    1.1762   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6367   -0.7418   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4218   -1.1184   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4940   -0.2806    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2354   -0.6162    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1133   -2.6352   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8417   -2.9706   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7058   -2.5148    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5031   -3.7599    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9640   -0.7811    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6080   -2.1576    3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556   -1.1508    3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611   -0.1331    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    1.0975    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    0.6241    3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152    2.7738    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250    1.7575    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    2.1374   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    3.9273   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    2.2081   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    4.3610   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    3.8862   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    2.2725   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    1.0669   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.0091   -3.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -0.8563   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175   -1.0783   -2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -2.3763   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -1.8064    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -0.0428    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -0.6944    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -2.6186   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378   -1.5298   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -3.0107   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254    2.5999   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0695    0.0885   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432   -0.5859   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6357    1.8854   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1843    0.9220    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9695   -2.7120    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8973   -5.2208   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5009   -4.6869   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2241   -0.2067   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9522   -0.7126    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8307    0.2387    3.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9624    1.4721    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2562    4.3671    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7617    4.9019    1.5530 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
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 29 96  1  0
 29 97  1  0
 33 98  1  0
 37 99  1  0
 39100  1  0
 39101  1  0
 40102  1  6
 42103  1  1
 44104  1  0
 48105  1  0
 48106  1  0
 50107  1  0
 53108  1  1
 54109  1  0
 55110  1  1
 59111  1  0
 60112  1  0
M  END

Synonyms

Value	Source
3-Ketodecanoyl-CoA	HMDB
3-Ketodecanoyl-coenzyme A	HMDB
3-Oxodecanoyl-coenzyme A	HMDB

Molecular Formula

C₃₁H₅₂N₇O₁₈P₃S

Average Mass

935.767

Monoisotopic Mass

935.230238121

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

50411-91-1

SMILES

CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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=C(N)N=CN=C12

InChI Identifier

InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26?,30-/m1/s1

InChI Key

AZCVXMAPLHSIKY-BOJFXZHGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-oxo-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
1,3-dicarbonyl compound
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Ketone
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
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Fatty acyl CoAs (C05265 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.05 g/L	ALOGPS
logP	0.55	ALOGPS
logP	-3.8	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	380.7 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	209.74 m³·mol⁻¹	ChemAxon
Polarizability	85.79 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	splash10-000i-1911101102-e06b0f3c790ac5de2cf7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0930300000-468d6ac4051e95113031	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900001000-7d857d21b9e6c7e00b4e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00lr-2921020203-2abd973dd8ae330350ea	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2910110000-3091cc38be83b5101675	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900000000-fa898eed68c64a749b71	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000000009-a356ebd17848ebff21b4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-017i-4100200229-28f322070650a52a0275	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9303300812-c62567c43c0bf1ab2d52	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0000000009-cfe37852080282d05ada	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03yi-0001100296-97a99564552e41e4ce54	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0013900000-ffa2873d5ed52d4ed0cc	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

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
MMDBp0191707	3-ketoacyl-CoA thiolase, mitochondrial	Enzyme	P42765	Homo sapiens
MMDBp0191719	3-ketoacyl-CoA thiolase, peroxisomal	Enzyme	P09110	Homo sapiens
MMDBp0191722	Trifunctional enzyme subunit beta, mitochondrial	Enzyme	P55084	Homo sapiens
MMDBp0192046	3-hydroxyacyl-CoA dehydrogenase type-2	Unknown	Q99714	Homo sapiens
MMDBp0192047	Peroxisomal bifunctional enzyme	Unknown	Q08426	Homo sapiens
MMDBp0192048	Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial	Unknown	Q16836	Homo sapiens
MMDBp0192055	Enoyl-CoA hydratase, mitochondrial	Enzyme	P30084	Homo sapiens
MMDBp0192056	Trifunctional enzyme subunit alpha, mitochondrial	Unknown	P40939	Homo sapiens
MMDBp0192134	Peroxisomal multifunctional enzyme type 2	Unknown	P51659	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000153	3-Oxodecanoyl-CoA	Octanoyl-CoA	acetyl-CoA acyltransferase 1	VMH; KEGG	1679347
MMDBr0002634	Octanoyl-CoA	3-Oxodecanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	1121274 1679347 3194209 6378901 8241273
MMDBr0002682	(S)-Hydroxydecanoyl-CoA	3-Oxodecanoyl-CoA	enoyl-CoA, hydratase/3-hydroxyacyl CoA dehydrogenase	VMH	10231530 10329704 1550553 1651711 7150615 8188243 8687463 9553139
MMDBr0002683	(S)-Hydroxydecanoyl-CoA	3-Oxodecanoyl-CoA	enoyl-CoA, hydratase/3-hydroxyacyl CoA dehydrogenase	VMH	10231530 10329704 1550553 1651711 7150615 8188243 8687463 9553139
MMDBr0007234	Octanoyl-CoA	3-Oxodecanoyl-CoA	Not Available	VMH	30371894
MMDBr0007856	3-Oxodecanoyl-CoA	(S)-Hydroxydecanoyl-CoA	Not Available	VMH	30371894

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
Bacteria	Proteobacteria	135	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	275	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Actinobacteria	66	Human feces; Human ; Human supragingival plaque	Metabolic reconstruction
Bacteria	Bacteroidetes	14	Human feces; Human ; Human stool	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

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

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0003939

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023258

KNApSAcK ID

Not Available

Chemspider ID

389504

KEGG Compound ID

C05265

BioCyc ID

Not Available

BiGG ID

45458

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440606

PDB ID

Not Available

ChEBI ID

28528

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for 3-Oxodecanoyl-CoA (MMDBc0029740)

MOL for #<Metabolite:0x00007fdb5858c240>

3D MOL for #<Metabolite:0x00007fdb5858c240>

3D SDF for #<Metabolite:0x00007fdb5858c240>

3D-SDF for #<Metabolite:0x00007fdb5858c240>

PDB for #<Metabolite:0x00007fdb5858c240>

3D PDB for #<Metabolite:0x00007fdb5858c240>

SMILES for #<Metabolite:0x00007fdb5858c240>

INCHI for #<Metabolite:0x00007fdb5858c240>

Structure for #<Metabolite:0x00007fdb5858c240>

3D Structure for #<Metabolite:0x00007fdb5858c240>