Hmdb loader

Showing metabocard for 3-Oxohexadecanoyl-CoA (HMDB0006402)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (9) Show 9 proteinsXML
enzymes (9) Show 9 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-23 05:35:22 UTC
Update Date2022-03-07 02:49:31 UTC
HMDB IDHMDB0006402
Secondary Accession Numbers
  • HMDB06402
Metabolite Identification
Common Name3-Oxohexadecanoyl-CoA
Description3-Oxohexadecanoyl-CoA has a role in the synthesis and oxidation of fatty acid. It is involved in the pathway, fatty acid elongation in mitochondria. In this pathway 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. It assists in transferring fatty acids from the cytoplasm to the mitochondria. 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
Data?1582752383
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006402 (3-Oxohexadecanoyl-CoA)


  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
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  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
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 33 23  1  1  0  0  0
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 60 62  1  0  0  0  0
 62 64  1  0  0  0  0
 65 66  1  0  0  0  0
M  END
Download

3D MOL for HMDB0006402 (3-Oxohexadecanoyl-CoA)

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
    6.0408   -1.8997   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276   -4.5489   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169   -4.0508   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3357   -3.8141    2.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0899   -1.5405    3.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    0.3062    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.5257    3.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -1.7530    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743    0.6151   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.3233   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    0.1153   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -1.5877   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -0.2609   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313   -0.9276    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899   -2.1178    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694   -1.7479    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    1.9140   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    1.3613    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9762    2.9202   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0361    0.3277    4.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7932   -0.0799   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5747   -1.5694    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7488    1.9153    2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2358   -2.8584   -3.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56125  1  0
 59126  1  1
 60127  1  0
 61128  1  6
 65129  1  0
 66130  1  0
M  END
Download

3D SDF for HMDB0006402 (3-Oxohexadecanoyl-CoA)


  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
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 33 23  1  1  0  0  0
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 28 58  1  0  0  0  0
 29 63  1  0  0  0  0
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 35 37  1  0  0  0  0
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 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
> <DATABASE_ID>
HMDB0006402

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0006402 (3-Oxohexadecanoyl-CoA)

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
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M  END
Download

PDB for HMDB0006402 (3-Oxohexadecanoyl-CoA)

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      37.137  -8.438   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      12.353  -7.820   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      17.158  -9.729   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      19.811  -9.455   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      13.255 -12.446   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      11.321  -8.962   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.346 -11.669   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      15.911 -10.632   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      11.210  -6.787   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.385  -6.677   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      18.406  -8.826   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.496  -8.852   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      18.061 -10.976   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      21.217 -10.083   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      16.255  -8.481   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      25.435 -11.970   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      20.440  -8.049   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      19.183 -10.860   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      26.366  -8.003   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      41.354 -10.324   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      31.672  -7.455   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      38.701 -10.599   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      11.311 -14.383   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      11.311 -16.862   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       8.520 -14.082   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       7.187 -16.393   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       8.520 -18.702   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      27.930 -10.164   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      33.236  -9.615   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      11.794 -10.427   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.886 -11.672   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.258 -10.906   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.789 -12.919   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.505 -10.003   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.854 -14.853   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.210 -15.623   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.854 -16.393   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.520 -17.163   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.871  -9.809   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.276 -10.438   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.465  -9.180   0.000  0.00  0.00           C+0
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
Download

3D PDB for HMDB0006402 (3-Oxohexadecanoyl-CoA)

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
Download

SMILES for HMDB0006402 (3-Oxohexadecanoyl-CoA)

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
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INCHI for HMDB0006402 (3-Oxohexadecanoyl-CoA)

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
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Synonyms
ValueSource
3-Ketopalmitoleoyl-CoAHMDB
3-Ketopalmitoleoyl-coenzyme AHMDB
3-Ketopalmitoyl-CoAHMDB
3-Ketopalmitoyl-coenzyme AHMDB
3-oxo-cis-9-Hexadecenoyl-CoAHMDB
3-oxo-cis-9-Hexadecenoyl-coenzyme AHMDB
3-Oxohexadec-9Z-enoyl-CoAHMDB
3-Oxohexadec-9Z-enoyl-coenzyme AHMDB
3-Oxohexadec-cis-9-enoyl-CoAHMDB
3-Oxohexadec-cis-9-enoyl-coenzyme AHMDB
3-Oxopalmitoleoyl-CoAHMDB
3-Oxopalmitoleoyl-coenzyme AHMDB
3-Oxopalmitoyl-CoAHMDB
3-Oxopalmitoyl-coenzyme AHMDB
Chemical FormulaC37H64N7O18P3S
Average Molecular Weight1019.926
Monoisotopic Molecular Weight1019.324138505
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 Number34619-89-1
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 KeyNQMPLXPCRJOSHL-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.01 g/LALOGPS
logP1.96ALOGPS
logP-1.2ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area380.7 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity237.34 m³·mol⁻¹ChemAxon
Polarizability99.31 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-277.60930932474
DeepCCS[M+Na]+251.0630932474
AllCCS[M+H]+293.532859911
AllCCS[M+H-H2O]+294.132859911
AllCCS[M+NH4]+292.932859911
AllCCS[M+Na]+292.732859911
AllCCS[M-H]-296.732859911
AllCCS[M+Na-2H]-302.432859911
AllCCS[M+HCOO]-308.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.71 minutes32390414
Predicted by Siyang on May 30, 202213.4349 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.63 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid308.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2701.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid122.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid190.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid160.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid198.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid500.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid668.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)970.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid976.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid639.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid915.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid366.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid356.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate266.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA95.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water122.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxohexadecanoyl-CoA 10V, Positive-QTOFsplash10-000i-4902010200-41e4cf6d39eaf589148e2015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxohexadecanoyl-CoA 20V, Positive-QTOFsplash10-000i-0913030000-3702c3a476f36f0326562015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxohexadecanoyl-CoA 40V, Positive-QTOFsplash10-000i-1900000100-43ec495f5ad7705f76eb2015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxohexadecanoyl-CoA 10V, Negative-QTOFsplash10-0kyi-9681231300-516949aaf17232c14bfe2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxohexadecanoyl-CoA 20V, Negative-QTOFsplash10-001i-4931200000-62f23b99716fb50af5ed2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxohexadecanoyl-CoA 40V, Negative-QTOFsplash10-057i-6900100000-442610dbd007f04999352015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxohexadecanoyl-CoA 10V, Negative-QTOFsplash10-014i-9000000000-8f826cb8a38928a200632021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxohexadecanoyl-CoA 20V, Negative-QTOFsplash10-0gdi-9100201221-351eb07b3c2306a152902021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxohexadecanoyl-CoA 40V, Negative-QTOFsplash10-00ou-5103302309-00758ac6087c66a8bf442021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxohexadecanoyl-CoA 10V, Positive-QTOFsplash10-0fk9-9000000001-cc7259714e43689e48742021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxohexadecanoyl-CoA 20V, Positive-QTOFsplash10-0kcu-3000100279-758282d51e6f10e96ce12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxohexadecanoyl-CoA 40V, Positive-QTOFsplash10-03di-0001590000-eca59e9531b61253687b2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
  • Peroxisome
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023908
KNApSAcK IDNot Available
Chemspider ID389499
KEGG Compound IDC05259
BioCyc IDNot Available
BiGG ID45445
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440601
PDB IDNot Available
ChEBI ID15491
Food Biomarker OntologyNot Available
VMH ID3OHDCOA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. 3-ketoacyl-CoA thiolase, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Abolishes BNIP3-mediated apoptosis and mitochondrial damage.
Gene Name:
ACAA2
Uniprot ID:
P42765
Molecular weight:
41923.82
Reactions
Tetradecanoyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxohexadecanoyl-CoAdetails
Enzyme Details
2. 3-ketoacyl-CoA thiolase, peroxisomal
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
ACAA1
Uniprot ID:
P09110
Molecular weight:
34664.46
Reactions
Tetradecanoyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxohexadecanoyl-CoAdetails
Enzyme Details
3. Trifunctional enzyme subunit beta, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
HADHB
Uniprot ID:
P55084
Molecular weight:
51293.955
Reactions
Tetradecanoyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxohexadecanoyl-CoAdetails
Enzyme Details
4. 3-hydroxyacyl-CoA dehydrogenase type-2
General function:
Involved in oxidoreductase activity
Specific function:
Functions in mitochondrial tRNA maturation. Part of mitochondrial ribonuclease P, an enzyme composed of MRPP1/TRMT10C, MRPP2/HSD17B10 and MRPP3/KIAA0391, which cleaves tRNA molecules in their 5'-ends. By interacting with intracellular amyloid-beta, it may contribute to the neuronal dysfunction associated with Alzheimer disease (AD).
Gene Name:
HSD17B10
Uniprot ID:
Q99714
Molecular weight:
25983.695
Enzyme Details
5. Peroxisomal bifunctional enzyme
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
EHHADH
Uniprot ID:
Q08426
Molecular weight:
69153.26
Reactions
(S)-3-Hydroxyhexadecanoyl-CoA + NAD → 3-Oxohexadecanoyl-CoA + NADH + Hydrogen Iondetails
Enzyme Details
6. Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial
General function:
Involved in 3-hydroxyacyl-CoA dehydrogenase activity
Specific function:
Plays an essential role in the mitochondrial beta-oxidation of short chain fatty acids. Exerts it highest activity toward 3-hydroxybutyryl-CoA.
Gene Name:
HADH
Uniprot ID:
Q16836
Molecular weight:
36035.11
Reactions
(S)-3-Hydroxyhexadecanoyl-CoA + NAD → 3-Oxohexadecanoyl-CoA + NADH + Hydrogen Iondetails
Enzyme Details
7. Trifunctional enzyme subunit alpha, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Bifunctional subunit.
Gene Name:
HADHA
Uniprot ID:
P40939
Molecular weight:
82998.97
Reactions
(S)-3-Hydroxyhexadecanoyl-CoA + NAD → 3-Oxohexadecanoyl-CoA + NADH + Hydrogen Iondetails
Enzyme Details
8. Peroxisomal multifunctional enzyme type 2
General function:
Involved in oxidoreductase activity
Specific function:
Bifunctional enzyme acting on the peroxisomal beta-oxidation pathway for fatty acids. Catalyzes the formation of 3-ketoacyl-CoA intermediates from both straight-chain and 2-methyl-branched-chain fatty acids.
Gene Name:
HSD17B4
Uniprot ID:
P51659
Molecular weight:
79685.715
Enzyme Details
9. Estradiol 17-beta-dehydrogenase 12
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the transformation of estrone (E1) into estradiol (E2), suggesting a central role in estrogen formation. Its strong expression in ovary and mammary gland suggest that it may constitute the major enzyme responsible for the conversion of E1 to E2 in women. Also has 3-ketoacyl-CoA reductase activity, reducing both long chain 3-ketoacyl-CoAs and long chain fatty acyl-CoAs, suggesting a role in long fatty acid elongation.
Gene Name:
HSD17B12
Uniprot ID:
Q53GQ0
Molecular weight:
34323.875