MiMeDB: Showing metabocard for 3-Oxohexadecanoyl-CoA (MMDBc0029829)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:43:25 UTC

Update Date

2022-08-31 17:19:04 UTC

Metabolite ID

MMDBc0029829

Metabolite Identification

Common Name

3-Oxohexadecanoyl-CoA

Description

3-Oxohexadecanoyl-CoA has a role in the synthesis and oxidation of fatty acid. It is also involved in fatty acid elongation. Acetyl-CoA is acted upon by the enzyme, acetyl-CoA C-acyltransferase to produce 3-Oxohexadecanoyl-CoA. Since coenzyme A is chemically a thiol, it can react with carboxylic acids to form thioesters, thus functioning as an acyl group carrier. A molecule of coenzyme A carrying an acetyl group is also referred to as acetyl-CoA. When it is not attached to an acyl group it is usually referred to as 'CoASH' or 'HSCoA'.

Structure

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


  Mrv0541 02231220382D          

 66 68  0  0  1  0            999 V2000
   19.8946   -4.5204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6177   -4.1891    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1920   -5.2118    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6133   -5.0650    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1009   -6.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -4.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070   -6.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236   -5.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0055   -3.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1708   -3.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -4.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298   -4.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6757   -5.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3665   -5.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082   -4.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6258   -6.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502   -4.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2764   -5.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -4.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1539   -5.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9671   -3.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7326   -5.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596   -7.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596   -9.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -7.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   -8.7817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644  -10.0191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9623   -5.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8049   -5.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181   -5.5861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8320   -6.2527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1024   -5.8426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3158   -6.9211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7706   -5.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -7.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410   -8.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -8.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -9.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7878   -5.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5408   -5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0347   -4.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   -7.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1247   -4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4509   -6.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3332   -4.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0015   -3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5801   -3.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7545   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2092   -5.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9118   -4.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4228   -3.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1587   -4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1759   -3.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4904   -4.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8441   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7373   -4.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5972   -3.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6305   -4.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3836   -5.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0691   -4.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2656   -3.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3160   -4.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0519   -4.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6477   -4.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4732   -4.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2264   -5.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 64  1  0  0  0  0
  1 66  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 13  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 14  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
 14 41  1  0  0  0  0
 16 40  1  0  0  0  0
 19 49  2  0  0  0  0
 20 60  2  0  0  0  0
 21 63  2  0  0  0  0
 22 64  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 42  1  0  0  0  0
 26 38  1  0  0  0  0
 26 42  2  0  0  0  0
 27 38  1  0  0  0  0
 28 49  1  0  0  0  0
 28 58  1  0  0  0  0
 29 63  1  0  0  0  0
 29 65  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 38  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 40 49  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 60  1  0  0  0  0
 57 61  1  0  0  0  0
 58 59  1  0  0  0  0
 59 63  1  0  0  0  0
 60 62  1  0  0  0  0
 62 64  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

HMDB0006402
     RDKit          3D
3-Oxohexadecanoyl-CoA
130132  0  0  0  0  0  0  0  0999 V2000
   16.4768    0.7207   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0866   -0.1353   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9351    0.5049    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4831    0.7101    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7699   -0.6140    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2910   -0.4740    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    0.3498    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1159    0.4707    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    1.2899   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9718    1.4529    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3412    2.2474   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    1.5030   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165    0.1370   -2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587    0.1427   -2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    1.1544   -2.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803   -1.1575   -1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.0319   -1.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.0629   -2.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -2.3060   -1.3231 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -3.6867   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355   -3.4189    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -3.1071    1.8154 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -1.9948    1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -1.1122    0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -1.7907    2.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400   -0.6140    2.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -0.8516    1.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630    0.0862    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    1.1447    1.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   -0.1857   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -1.3962   -1.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -0.1974   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432   -0.5098   -1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828   -1.3178    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463    1.1380   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342    0.9594    0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9407    2.3536    0.4542 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0359    3.2095    1.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2292    3.3037   -0.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4408    2.0827    1.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5382    0.6670    2.0395 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.3948   -0.2413    1.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5172    1.0247    3.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9906   -0.1688    1.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5085    0.2175    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8073   -0.4838    0.2098 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7270   -0.1757    1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9404    0.0474    0.5612 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.8965    0.7443    1.3580 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7349    1.6231    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9316    2.0288    2.8200 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8976    1.4324    2.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2807    1.4104    2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9784    2.2269    3.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9447    0.6369    1.2151 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3006   -0.1437    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9555   -0.1305    0.3487 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2420    0.6198    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5261    0.8362   -0.6716 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5183    0.8041   -1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3035    0.0515   -1.0935 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7274   -0.9444   -1.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0122   -0.8139   -3.4836 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.5037    0.5791   -3.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2253   -1.1438   -4.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7990   -1.9708   -3.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5620    0.2136   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1874    0.8249   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1946    1.7339   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1745   -0.2469   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6769   -1.1480   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5056    1.4599    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3607   -0.2199    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4332    1.1844    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0008    1.4035    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7973   -1.0867    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2735   -1.2633    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2147    0.0364    2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8406   -1.4941    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7113   -0.0603   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9998    1.3935    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0412    0.9614    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812   -0.5475    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6164    0.6591   -1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9328    2.2697   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8899    2.0817    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    0.4642    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8864    3.2129   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.3883   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182    2.0682   -3.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5840    1.4207   -2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -0.5177   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0751   -0.3342   -3.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316   -1.5578   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
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 66130  1  0
M  END


  Mrv0541 02231220382D          

 66 68  0  0  1  0            999 V2000
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 31  7  1  6  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0029829

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCC(=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/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32?,36-/m1/s1

> <INCHI_KEY>
NQMPLXPCRJOSHL-TZIIWEFPSA-N

> <FORMULA>
C37H64N7O18P3S

> <MOLECULAR_WEIGHT>
1019.926

> <EXACT_MASS>
1019.324138505

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
99.31337315022088

> <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-oxohexadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
-1.1625657423679936

> <ALOGPS_LOGS>
-2.70

> <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>
380.6999999999998

> <JCHEM_REFRACTIVITY>
237.34110000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+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-oxohexadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006402
     RDKit          3D
3-Oxohexadecanoyl-CoA
130132  0  0  0  0  0  0  0  0999 V2000
   16.4768    0.7207   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0866   -0.1353   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9351    0.5049    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4831    0.7101    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7699   -0.6140    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2910   -0.4740    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    0.3498    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1159    0.4707    0.8986 C   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                                  
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HETATM   42  C   UNK     0       7.187 -14.853   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.499  -8.403   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.242 -11.215   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      49.155  -7.970   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      50.403  -7.067   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      47.750  -7.341   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      51.808  -7.696   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.524  -9.535   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      46.502  -8.244   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      53.056  -6.793   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      45.096  -7.615   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      54.462  -7.421   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      43.849  -8.518   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      55.709  -6.518   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      42.443  -7.890   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      57.115  -7.147   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.177  -9.261   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      30.583  -9.889   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      41.196  -8.793   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      58.362  -6.244   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      39.790  -8.164   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      31.830  -8.987   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      38.542  -9.067   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      34.483  -8.712   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      35.889  -9.341   0.000  0.00  0.00           C+0
CONECT    1   64   66                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   13   15                                             
CONECT    4   11   14   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    3                                                            
CONECT   14    4   41                                                       
CONECT   15    3                                                            
CONECT   16   40                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   49                                                            
CONECT   20   60                                                            
CONECT   21   63                                                            
CONECT   22   64                                                            
CONECT   23   33   35   36                                                  
CONECT   24   36   37                                                       
CONECT   25   35   42                                                       
CONECT   26   38   42                                                       
CONECT   27   38                                                            
CONECT   28   49   58                                                       
CONECT   29   63   65                                                       
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   38                                                  
CONECT   38   26   27   37                                                  
CONECT   39   40   41   43   44                                             
CONECT   40   16   39   49                                                  
CONECT   41   14   39                                                       
CONECT   42   25   26                                                       
CONECT   43   39                                                            
CONECT   44   39                                                            
CONECT   45   46   47                                                       
CONECT   46   45   48                                                       
CONECT   47   45   50                                                       
CONECT   48   46   51                                                       
CONECT   49   19   28   40                                                  
CONECT   50   47   52                                                       
CONECT   51   48   53                                                       
CONECT   52   50   54                                                       
CONECT   53   51   55                                                       
CONECT   54   52   56                                                       
CONECT   55   53   57                                                       
CONECT   56   54   60                                                       
CONECT   57   55   61                                                       
CONECT   58   28   59                                                       
CONECT   59   58   63                                                       
CONECT   60   20   56   62                                                  
CONECT   61   57                                                            
CONECT   62   60   64                                                       
CONECT   63   21   29   59                                                  
CONECT   64    1   22   62                                                  
CONECT   65   29   66                                                       
CONECT   66    1   65                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

COMPND    HMDB0006402
HETATM    1  C1  UNL     1      16.477   0.721  -1.485  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.087  -0.135  -0.398  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.935   0.505   0.944  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.483   0.710   1.255  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.770  -0.614   1.285  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.291  -0.474   1.604  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.609   0.350   0.557  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.116   0.471   0.899  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.448   1.290  -0.212  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.972   1.453   0.073  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.341   2.247  -1.052  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.529   1.503  -2.365  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.916   0.137  -2.320  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.459   0.143  -2.102  1.00  0.00           C  
HETATM   15  O1  UNL     1       5.825   1.154  -2.130  1.00  0.00           O  
HETATM   16  C15 UNL     1       5.780  -1.158  -1.841  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.308  -1.032  -1.805  1.00  0.00           C  
HETATM   18  O2  UNL     1       3.825   0.063  -2.139  1.00  0.00           O  
HETATM   19  S1  UNL     1       3.202  -2.306  -1.323  1.00  0.00           S  
HETATM   20  C17 UNL     1       3.955  -3.687  -0.524  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.436  -3.419   0.863  1.00  0.00           C  
HETATM   22  N1  UNL     1       3.438  -3.107   1.815  1.00  0.00           N  
HETATM   23  C19 UNL     1       2.587  -1.995   1.793  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.610  -1.112   0.918  1.00  0.00           O  
HETATM   25  C20 UNL     1       1.550  -1.791   2.866  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.640  -0.614   2.527  1.00  0.00           C  
HETATM   27  N2  UNL     1      -0.044  -0.852   1.286  1.00  0.00           N  
HETATM   28  C22 UNL     1      -0.963   0.086   0.727  1.00  0.00           C  
HETATM   29  O4  UNL     1      -1.159   1.145   1.358  1.00  0.00           O  
HETATM   30  C23 UNL     1      -1.657  -0.186  -0.548  1.00  0.00           C  
HETATM   31  O5  UNL     1      -1.227  -1.396  -1.111  1.00  0.00           O  
HETATM   32  C24 UNL     1      -3.163  -0.197  -0.443  1.00  0.00           C  
HETATM   33  C25 UNL     1      -3.743  -0.510  -1.829  1.00  0.00           C  
HETATM   34  C26 UNL     1      -3.583  -1.318   0.479  1.00  0.00           C  
HETATM   35  C27 UNL     1      -3.746   1.138  -0.024  1.00  0.00           C  
HETATM   36  O6  UNL     1      -5.134   0.959   0.016  1.00  0.00           O  
HETATM   37  P1  UNL     1      -5.941   2.354   0.454  1.00  0.00           P  
HETATM   38  O7  UNL     1      -5.036   3.209   1.339  1.00  0.00           O  
HETATM   39  O8  UNL     1      -6.229   3.304  -0.942  1.00  0.00           O  
HETATM   40  O9  UNL     1      -7.441   2.083   1.158  1.00  0.00           O  
HETATM   41  P2  UNL     1      -7.538   0.667   2.040  1.00  0.00           P  
HETATM   42  O10 UNL     1      -6.395  -0.241   1.680  1.00  0.00           O  
HETATM   43  O11 UNL     1      -7.517   1.025   3.701  1.00  0.00           O  
HETATM   44  O12 UNL     1      -8.991  -0.169   1.754  1.00  0.00           O  
HETATM   45  C28 UNL     1      -9.508   0.218   0.539  1.00  0.00           C  
HETATM   46  C29 UNL     1     -10.807  -0.484   0.210  1.00  0.00           C  
HETATM   47  O13 UNL     1     -11.727  -0.176   1.202  1.00  0.00           O  
HETATM   48  C30 UNL     1     -12.940   0.047   0.561  1.00  0.00           C  
HETATM   49  N3  UNL     1     -13.896   0.744   1.358  1.00  0.00           N  
HETATM   50  C31 UNL     1     -13.735   1.623   2.363  1.00  0.00           C  
HETATM   51  N4  UNL     1     -14.932   2.029   2.820  1.00  0.00           N  
HETATM   52  C32 UNL     1     -15.898   1.432   2.133  1.00  0.00           C  
HETATM   53  C33 UNL     1     -17.281   1.410   2.101  1.00  0.00           C  
HETATM   54  N5  UNL     1     -17.978   2.227   3.026  1.00  0.00           N  
HETATM   55  N6  UNL     1     -17.945   0.637   1.215  1.00  0.00           N  
HETATM   56  C34 UNL     1     -17.301  -0.144   0.327  1.00  0.00           C  
HETATM   57  N7  UNL     1     -15.955  -0.130   0.349  1.00  0.00           N  
HETATM   58  C35 UNL     1     -15.242   0.620   1.209  1.00  0.00           C  
HETATM   59  C36 UNL     1     -12.526   0.836  -0.672  1.00  0.00           C  
HETATM   60  O14 UNL     1     -13.518   0.804  -1.649  1.00  0.00           O  
HETATM   61  C37 UNL     1     -11.303   0.052  -1.094  1.00  0.00           C  
HETATM   62  O15 UNL     1     -11.727  -0.944  -1.965  1.00  0.00           O  
HETATM   63  P3  UNL     1     -11.012  -0.814  -3.484  1.00  0.00           P  
HETATM   64  O16 UNL     1     -10.504   0.579  -3.768  1.00  0.00           O  
HETATM   65  O17 UNL     1     -12.225  -1.144  -4.627  1.00  0.00           O  
HETATM   66  O18 UNL     1      -9.799  -1.971  -3.696  1.00  0.00           O  
HETATM   67  H1  UNL     1      15.562   0.214  -1.872  1.00  0.00           H  
HETATM   68  H2  UNL     1      17.187   0.825  -2.324  1.00  0.00           H  
HETATM   69  H3  UNL     1      16.195   1.734  -1.102  1.00  0.00           H  
HETATM   70  H4  UNL     1      18.175  -0.247  -0.634  1.00  0.00           H  
HETATM   71  H5  UNL     1      16.677  -1.148  -0.413  1.00  0.00           H  
HETATM   72  H6  UNL     1      17.506   1.460   1.008  1.00  0.00           H  
HETATM   73  H7  UNL     1      17.361  -0.220   1.696  1.00  0.00           H  
HETATM   74  H8  UNL     1      15.433   1.184   2.275  1.00  0.00           H  
HETATM   75  H9  UNL     1      15.001   1.404   0.527  1.00  0.00           H  
HETATM   76  H10 UNL     1      14.797  -1.087   0.267  1.00  0.00           H  
HETATM   77  H11 UNL     1      15.274  -1.263   2.032  1.00  0.00           H  
HETATM   78  H12 UNL     1      13.215   0.036   2.569  1.00  0.00           H  
HETATM   79  H13 UNL     1      12.841  -1.494   1.608  1.00  0.00           H  
HETATM   80  H14 UNL     1      12.711  -0.060  -0.464  1.00  0.00           H  
HETATM   81  H15 UNL     1      13.000   1.393   0.524  1.00  0.00           H  
HETATM   82  H16 UNL     1      11.041   0.961   1.881  1.00  0.00           H  
HETATM   83  H17 UNL     1      10.681  -0.548   0.857  1.00  0.00           H  
HETATM   84  H18 UNL     1      10.616   0.659  -1.134  1.00  0.00           H  
HETATM   85  H19 UNL     1      10.933   2.270  -0.364  1.00  0.00           H  
HETATM   86  H20 UNL     1       8.890   2.082   0.990  1.00  0.00           H  
HETATM   87  H21 UNL     1       8.489   0.464   0.211  1.00  0.00           H  
HETATM   88  H22 UNL     1       8.886   3.213  -1.125  1.00  0.00           H  
HETATM   89  H23 UNL     1       7.275   2.388  -0.809  1.00  0.00           H  
HETATM   90  H24 UNL     1       8.018   2.068  -3.191  1.00  0.00           H  
HETATM   91  H25 UNL     1       9.584   1.421  -2.662  1.00  0.00           H  
HETATM   92  H26 UNL     1       8.412  -0.518  -1.567  1.00  0.00           H  
HETATM   93  H27 UNL     1       8.075  -0.334  -3.326  1.00  0.00           H  
HETATM   94  H28 UNL     1       6.232  -1.558  -0.920  1.00  0.00           H  
HETATM   95  H29 UNL     1       6.041  -1.900  -2.658  1.00  0.00           H  
HETATM   96  H30 UNL     1       3.228  -4.549  -0.463  1.00  0.00           H  
HETATM   97  H31 UNL     1       4.817  -4.051  -1.172  1.00  0.00           H  
HETATM   98  H32 UNL     1       5.029  -4.331   1.217  1.00  0.00           H  
HETATM   99  H33 UNL     1       5.237  -2.617   0.878  1.00  0.00           H  
HETATM  100  H34 UNL     1       3.336  -3.814   2.647  1.00  0.00           H  
HETATM  101  H35 UNL     1       0.976  -2.712   2.966  1.00  0.00           H  
HETATM  102  H36 UNL     1       2.090  -1.540   3.794  1.00  0.00           H  
HETATM  103  H37 UNL     1       1.252   0.306   2.456  1.00  0.00           H  
HETATM  104  H38 UNL     1      -0.059  -0.526   3.387  1.00  0.00           H  
HETATM  105  H39 UNL     1       0.147  -1.753   0.779  1.00  0.00           H  
HETATM  106  H40 UNL     1      -1.374   0.615  -1.269  1.00  0.00           H  
HETATM  107  H41 UNL     1      -0.358  -1.323  -1.559  1.00  0.00           H  
HETATM  108  H42 UNL     1      -4.629   0.115  -2.026  1.00  0.00           H  
HETATM  109  H43 UNL     1      -4.038  -1.588  -1.890  1.00  0.00           H  
HETATM  110  H44 UNL     1      -2.989  -0.261  -2.598  1.00  0.00           H  
HETATM  111  H45 UNL     1      -3.731  -0.928   1.523  1.00  0.00           H  
HETATM  112  H46 UNL     1      -2.790  -2.118   0.466  1.00  0.00           H  
HETATM  113  H47 UNL     1      -4.569  -1.748   0.165  1.00  0.00           H  
HETATM  114  H48 UNL     1      -3.458   1.914  -0.757  1.00  0.00           H  
HETATM  115  H49 UNL     1      -3.398   1.361   0.988  1.00  0.00           H  
HETATM  116  H50 UNL     1      -6.976   2.920  -1.488  1.00  0.00           H  
HETATM  117  H51 UNL     1      -7.036   0.328   4.192  1.00  0.00           H  
HETATM  118  H52 UNL     1      -8.793  -0.080  -0.285  1.00  0.00           H  
HETATM  119  H53 UNL     1      -9.620   1.331   0.424  1.00  0.00           H  
HETATM  120  H54 UNL     1     -10.575  -1.569   0.177  1.00  0.00           H  
HETATM  121  H55 UNL     1     -13.292  -0.939   0.198  1.00  0.00           H  
HETATM  122  H56 UNL     1     -12.749   1.915   2.704  1.00  0.00           H  
HETATM  123  H57 UNL     1     -17.597   3.126   3.419  1.00  0.00           H  
HETATM  124  H58 UNL     1     -18.933   1.945   3.354  1.00  0.00           H  
HETATM  125  H59 UNL     1     -17.852  -0.752  -0.373  1.00  0.00           H  
HETATM  126  H60 UNL     1     -12.289   1.863  -0.323  1.00  0.00           H  
HETATM  127  H61 UNL     1     -13.836   1.733  -1.767  1.00  0.00           H  
HETATM  128  H62 UNL     1     -10.568   0.718  -1.615  1.00  0.00           H  
HETATM  129  H63 UNL     1     -11.794  -1.391  -5.504  1.00  0.00           H  
HETATM  130  H64 UNL     1     -10.236  -2.858  -3.556  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7   78   79
CONECT    7    8   80   81
CONECT    8    9   82   83
CONECT    9   10   84   85
CONECT   10   11   86   87
CONECT   11   12   88   89
CONECT   12   13   90   91
CONECT   13   14   92   93
CONECT   14   15   15   16
CONECT   16   17   94   95
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   96   97
CONECT   21   22   98   99
CONECT   22   23  100
CONECT   23   24   24   25
CONECT   25   26  101  102
CONECT   26   27  103  104
CONECT   27   28  105
CONECT   28   29   29   30
CONECT   30   31   32  106
CONECT   31  107
CONECT   32   33   34   35
CONECT   33  108  109  110
CONECT   34  111  112  113
CONECT   35   36  114  115
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  116
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43  117
CONECT   44   45
CONECT   45   46  118  119
CONECT   46   47   61  120
CONECT   47   48
CONECT   48   49   59  121
CONECT   49   50   58
CONECT   50   51   51  122
CONECT   51   52
CONECT   52   53   53   58
CONECT   53   54   55
CONECT   54  123  124
CONECT   55   56   56
CONECT   56   57  125
CONECT   57   58   58
CONECT   59   60   61  126
CONECT   60  127
CONECT   61   62  128
CONECT   62   63
CONECT   63   64   64   65   66
CONECT   65  129
CONECT   66  130
END

HMDB0006402
     RDKit          3D
3-Oxohexadecanoyl-CoA
130132  0  0  0  0  0  0  0  0999 V2000
   16.4768    0.7207   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0866   -0.1353   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9351    0.5049    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4831    0.7101    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7699   -0.6140    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2910   -0.4740    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    0.3498    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1159    0.4707    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    1.2899   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
3-Ketopalmitoleoyl-CoA	HMDB
3-Ketopalmitoleoyl-coenzyme A	HMDB
3-Ketopalmitoyl-CoA	HMDB
3-Ketopalmitoyl-coenzyme A	HMDB
3-oxo-cis-9-Hexadecenoyl-CoA	HMDB
3-oxo-cis-9-Hexadecenoyl-coenzyme A	HMDB
3-Oxohexadec-9Z-enoyl-CoA	HMDB
3-Oxohexadec-9Z-enoyl-coenzyme A	HMDB
3-Oxohexadec-cis-9-enoyl-CoA	HMDB
3-Oxohexadec-cis-9-enoyl-coenzyme A	HMDB
3-Oxopalmitoleoyl-CoA	HMDB
3-Oxopalmitoleoyl-coenzyme A	HMDB
3-Oxopalmitoyl-CoA	HMDB
3-Oxopalmitoyl-coenzyme A	HMDB

Molecular Formula

C₃₇H₆₄N₇O₁₈P₃S

Average Mass

1019.926

Monoisotopic Mass

1019.324138505

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-oxohexadecanoyl)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-oxohexadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

34619-89-1

SMILES

CCCCCCCCCCCCCC(=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/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32?,36-/m1/s1

InChI Key

NQMPLXPCRJOSHL-TZIIWEFPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain 3-oxoacyl 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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.01 g/L	ALOGPS
logP	1.96	ALOGPS
logP	-1.2	ChemAxon
logS	-2.7	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	34	ChemAxon
Refractivity	237.34 m³·mol⁻¹	ChemAxon
Polarizability	99.31 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-4902010200-41e4cf6d39eaf589148e	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0913030000-3702c3a476f36f032656	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000100-43ec495f5ad7705f76eb	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0kyi-9681231300-516949aaf17232c14bfe	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-4931200000-62f23b99716fb50af5ed	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-442610dbd007f0499935	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9000000000-8f826cb8a38928a20063	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gdi-9100201221-351eb07b3c2306a15290	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ou-5103302309-00758ac6087c66a8bf44	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-9000000001-cc7259714e43689e4874	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kcu-3000100279-758282d51e6f10e96ce1	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0001590000-eca59e9531b61253687b	2021-09-25	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane
Peroxisome

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
MMDBp0192056	Trifunctional enzyme subunit alpha, mitochondrial	Unknown	P40939	Homo sapiens
MMDBp0192134	Peroxisomal multifunctional enzyme type 2	Unknown	P51659	Homo sapiens
MMDBp0195627	Estradiol 17-beta-dehydrogenase 12	Unknown	Q53GQ0	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000156	3-Oxohexadecanoyl-CoA	Acetyl-CoA	Acetyl-coa acyltransferase 1	Acetyl Coenzyme A Acyltransferase (Tetradecanoyl Coenzyme A), Peroxisomal	VMH	1679347
MMDBr0002650	3-Oxohexadecanoyl-CoA	Acetyl-CoA	Acetyl-coa acyltransferase 1	Myristoyl Coenzyme A:Acetylcoa C-Myristoyltransferase	VMH	10706581 1121274 1679347 3194209 6378901 8241273
MMDBr0002671	(S)-3-Hydroxyhexadecanoyl-CoA	3-Oxohexadecanoyl-CoA	Enoyl-coa, hydratase/3-hydroxyacyl coa dehydrogenase	(S)-3-Hydroxyhexadecanoyl Coenzyme A:NAD+ Oxidoreductase	VMH	10231530 10329704 1550553 1651711 7150615 8188243 8687463 9553139
MMDBr0002672	(S)-3-Hydroxyhexadecanoyl-CoA	3-Oxohexadecanoyl-CoA	Enoyl-coa, hydratase/3-hydroxyacyl coa dehydrogenase	(S)-3-Hydroxyhexadecanoyl Coenzyme A:NAD+ Oxidoreductase	VMH	10231530 10329704 1550553 1651711 7150615 8188243 8687463 9553139
MMDBr0007237	Acetyl-CoA	3-Oxohexadecanoyl-CoA	Not Available	Acetyl-CoA C-acyltransferase (tetradecanoyl-CoA) (r)	VMH	30371894
MMDBr0007859	3-Oxohexadecanoyl-CoA	(S)-3-Hydroxyhexadecanoyl-CoA	Not Available	3-hydroxyacyl-CoA dehydrogenase (3-oxohexadecanoyl-CoA)	VMH	30371894
MMDBr0015669	Hydrogen Ion	3-Oxohexadecanoyl-CoA	Elongation of fatty acids protein 1	Fatty acid elongation	RHEA	34755880
MMDBr0015670	Hydrogen Ion	3-Oxohexadecanoyl-CoA	Elongation of fatty acids protein 1	Fatty acid elongation	RHEA	34755880
MMDBr0018717	NAD	Hydrogen Ion	2,3-dehydroadipyl-CoA hydratase	Hydration/dehydration of C-O bond	PathBank	31602464
MMDBr0019708	NAD	Hydrogen Ion	3-ketoacyl-CoA thiolase, peroxisomal	Carbon‚Äìcarbon-bond formation	PathBank	31602464
MMDBr0019709	Acetyl-CoA	Coenzyme A	3-ketoacyl-CoA thiolase, peroxisomal	Carbon‚Äìcarbon-bond formation	PathBank	31602464
MMDBr0023314	Coenzyme A	Acetyl-CoA	3-ketoacyl-CoA thiolase FadA	Carbon‚Äìcarbon-bond formation	PathBank	31602464
MMDBr0038750	3-Oxohexadecanoyl-CoA	3-Oxohexadecanoic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880

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	274	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	63	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	2	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

HMDB0006402

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023908

KNApSAcK ID

Not Available

Chemspider ID

389499

KEGG Compound ID

C05259

BioCyc ID

Not Available

BiGG ID

45445

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440601

PDB ID

Not Available

ChEBI ID

15491

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-Oxohexadecanoyl-CoA (MMDBc0029829)

MOL for #<Metabolite:0x00007fe2b8556b60>

3D MOL for #<Metabolite:0x00007fe2b8556b60>

3D SDF for #<Metabolite:0x00007fe2b8556b60>

3D-SDF for #<Metabolite:0x00007fe2b8556b60>

PDB for #<Metabolite:0x00007fe2b8556b60>

3D PDB for #<Metabolite:0x00007fe2b8556b60>

SMILES for #<Metabolite:0x00007fe2b8556b60>

INCHI for #<Metabolite:0x00007fe2b8556b60>

Structure for #<Metabolite:0x00007fe2b8556b60>

3D Structure for #<Metabolite:0x00007fe2b8556b60>