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Showing metabocard for 3-Oxodecanoyl-CoA (HMDB0003939)

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enzymes (9) Show 9 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 07:47:56 UTC
Update Date2022-03-07 02:49:20 UTC
HMDB IDHMDB0003939
Secondary Accession Numbers
  • HMDB0006349
  • HMDB03939
  • HMDB06349
Metabolite Identification
Common Name3-Oxodecanoyl-CoA
Description3-oxodecanoyl-coa, also known as 3-ketodecanoyl-CoA is an acyl-CoA or acyl-coenzyme A. More specifically, it is a 3-oxodecanoic acid thioester of coenzyme A. 3-oxodecanoyl-coa is an acyl-CoA with 10 fatty acid group as the acyl moiety attached to coenzyme A. Coenzyme A was discovered in 1946 by Fritz Lipmann (Journal of Biological Chemistry (1946) 162 (3): 743–744) and its structure was determined in the early 1950s at the Lister Institute in London. Coenzyme A is a complex, thiol-containing molecule that is naturally synthesized from pantothenate (vitamin B5), which is found in various foods such as meat, vegetables, cereal grains, legumes, eggs, and milk. More specifically, coenzyme A (CoASH or CoA) consists of a beta-mercaptoethylamine group linked to the vitamin pantothenic acid (B5) through an amide linkage and 3'-phosphorylated ADP. Coenzyme A is synthesized in a five-step process that requires four molecules of ATP, pantothenate and cysteine. It is believed that there are more than 1100 types of acyl-CoA’s in the human body, which also corresponds to the number of acylcarnitines in the human body. Acyl-CoAs exists in all living species, ranging from bacteria to plants to humans. The general role of acyl-CoA’s is to assist in transferring fatty acids from the cytoplasm to mitochondria. This process facilitates the production of fatty acids in cells, which are essential in cell membrane structure. Acyl-CoA's are also susceptible to beta oxidation, forming, ultimately, acetyl-CoA. Acetyl-CoA can enter the citric acid cycle, eventually forming several equivalents of ATP. In this way, fats are converted to ATP -- or biochemical energy. Acyl-CoAs can be classified into 9 different categories depending on the size of their acyl-group: 1) short-chain acyl-CoAs; 2) medium-chain acyl-CoAs; 3) long-chain acyl-CoAs; and 4) very long-chain acyl-CoAs; 5) hydroxy acyl-CoAs; 6) branched chain acyl-CoAs; 7) unsaturated acyl-CoAs; 8) dicarboxylic acyl-CoAs and 9) miscellaneous acyl-CoAs. Short-chain acyl-CoAs have acyl-groups with two to four carbons (C2-C4), medium-chain acyl-CoAs have acyl-groups with five to eleven carbons (C5-C11), long-chain acyl-CoAs have acyl-groups with twelve to twenty carbons (C12-C20) while very long-chain acyl-CoAs have acyl groups with more than 20 carbons. 3-oxodecanoyl-coa is therefore classified as a medium chain acyl-CoA. The oxidative degradation of fatty acids is a two-step process, catalyzed by acyl-CoA synthetase/synthase. Fatty acids are first converted to their acyl phosphate, the precursor to acyl-CoA. The latter conversion is mediated by acyl-CoA synthase. Three types of acyl-CoA synthases are employed, depending on the chain length of the fatty acid. 3-oxodecanoyl-coa, being a medium chain acyl-CoA is a substrate for medium chain acyl-CoA synthase. The second step of fatty acid degradation is beta oxidation. Beta oxidation occurs in mitochondria and, in the case of very long chain acyl-CoAs, the peroxisome. After its formation in the cytosol, 3-Oxodecanoyl-CoA is transported into the mitochondria, the locus of beta oxidation. Transport of 3-Oxodecanoyl-CoA into the mitochondria requires carnitine palmitoyltransferase 1 (CPT1), which converts 3-Oxodecanoyl-CoA into 3-oxodecanoylcarnitine, which gets transported into the mitochondrial matrix. Once in the matrix, 3-oxodecanoylcarnitine is converted back to 3-Oxodecanoyl-CoA by CPT2, whereupon beta-oxidation can begin. Beta oxidation of 3-Oxodecanoyl-CoA occurs in four steps. First, since 3-Oxodecanoyl-CoA is a medium chain acyl-CoA it is the substrate for a medium chain acyl-CoA dehydrogenase, which catalyzes dehydrogenation of 3-Oxodecanoyl-CoA, creating a double bond between the alpha and beta carbons. FAD is the hydrogen acceptor, yielding FADH2. Second, Enoyl-CoA hydrase catalyzes the addition of water across the newly formed double bond to make an alcohol. Third, 3-hydroxyacyl-CoA dehydrogenase oxidizes the alcohol group to a ketone and NADH is produced from NAD+. Finally, Thiolase cleaves between the alpha carbon and ketone to release one molecule of acetyl-CoA and a new acyl-CoA which is now 2 carbons shorter. This four-step process repeats until 3-Oxodecanoyl-CoA has had all its carbons removed from the chain, leaving only acetyl-CoA. Beta oxidation, as well as alpha-oxidation, also occurs in the peroxisome. The peroxisome handles beta oxidation of fatty acids that have more than 20 carbons in their chain because the peroxisome contains very-long-chain Acyl-CoA synthetases and dehydrogenases. The heart primarily metabolizes fat for energy and Acyl-CoA metabolism has been identified as a critical molecule in early-stage heart muscle pump failure. Cellular acyl-CoA content also correlates with insulin resistance, suggesting that it can mediate lipotoxicity in non-adipose tissues. Acyl-CoA: diacylglycerol acyltransferase (DGAT) plays an important role in energy metabolism on account of key enzyme in triglyceride biosynthesis. The study of acyl-CoAs is an active area of research and it is likely that many novel acyl-CoAs will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered for these molecules.
Structure
Data?1582752291
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003939 (3-Oxodecanoyl-CoA)


  Mrv0541 02231219492D          

 60 62  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0003939 (3-Oxodecanoyl-CoA)

HMDB0003939
     RDKit          3D
3-Oxodecanoyl-CoA
112114  0  0  0  0  0  0  0  0999 V2000
   13.1613    1.4136   -2.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9125    0.9490   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5843   -0.5339   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466   -0.8980    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958   -2.3668    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7686   -2.6773    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6563   -1.8516    2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606   -2.0700    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1906   -2.9588    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2172   -1.1565    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932   -1.5296    1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3262    0.7615    2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    1.8919    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    2.2454    0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    2.7661    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    2.8987    1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    3.1032   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013    3.4241   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    2.4417   -1.6583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908    1.6324   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    1.5828    0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    0.6900   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    0.8651   -2.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5264   -1.2766   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3396   -3.1942   -1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2643    0.3579   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6282    1.0474   -0.4772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5982    0.1486   -0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5379    0.0155    0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2662   -1.2012    0.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8800   -2.4065    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8730   -3.3103    0.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8836   -2.6793   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1038   -3.1183   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5427   -4.4469   -0.7476 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9134   -2.1929   -1.4209 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5626   -0.9178   -1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3690   -0.5150   -1.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4921   -1.3556   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6630    0.1161    1.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4271    0.3476    2.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8679    1.3724    0.9703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7236    2.4228    1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1726    3.5311    2.3154 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.5310    2.9612    3.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5145    3.7340    2.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0134    5.0088    2.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2520    0.5522   -3.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0570    2.0578   -2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2775    2.0276   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0173    1.4818   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7819    1.1762   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6367   -0.7418   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4218   -1.1184   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4940   -0.2806    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2354   -0.6162    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1133   -2.6352   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8417   -2.9706   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7058   -2.5148    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5031   -3.7599    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9640   -0.7811    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6080   -2.1576    3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556   -1.1508    3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611   -0.1331    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    1.0975    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    0.6241    3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152    2.7738    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250    1.7575    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    2.1374   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    3.9273   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    2.2081   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    4.3610   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    3.8862   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    2.2725   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    1.0669   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.0091   -3.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -0.8563   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175   -1.0783   -2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -2.3763   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -1.8064    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -0.0428    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -0.6944    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -2.6186   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378   -1.5298   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -3.0107   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254    2.5999   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0695    0.0885   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432   -0.5859   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6357    1.8854   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1843    0.9220    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9695   -2.7120    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8973   -5.2208   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5009   -4.6869   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2241   -0.2067   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9522   -0.7126    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8307    0.2387    3.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9624    1.4721    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2562    4.3671    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7617    4.9019    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
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 29 30  1  0
 30 31  1  0
 31 32  2  0
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 34 35  1  0
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 51 52  2  0
 42 53  1  0
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 10 76  1  0
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 33 98  1  0
 37 99  1  0
 39100  1  0
 39101  1  0
 40102  1  6
 42103  1  1
 44104  1  0
 48105  1  0
 48106  1  0
 50107  1  0
 53108  1  1
 54109  1  0
 55110  1  1
 59111  1  0
 60112  1  0
M  END
Download

3D SDF for HMDB0003939 (3-Oxodecanoyl-CoA)


  Mrv0541 02231219492D          

 60 62  0  0  1  0            999 V2000
   21.1724   -5.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8954   -5.3360    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4698   -6.3588    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.8911   -6.2119    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3786   -7.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -5.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -7.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014   -6.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485   -4.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2833   -4.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1380   -5.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5076   -5.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6442   -6.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9535   -7.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9860   -5.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9035   -7.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2279   -5.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542   -6.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4021   -5.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2449   -5.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4317   -6.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0104   -6.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -8.8523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373  -10.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422   -8.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -9.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422  -11.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2401   -6.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0828   -6.2980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959   -6.7332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1099   -7.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3800   -6.9895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5936   -8.0681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0484   -6.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -9.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8188   -9.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -9.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0655   -6.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422  -10.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8187   -6.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3125   -6.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4025   -5.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7287   -7.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -9.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4869   -6.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9083   -6.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6614   -6.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4366   -5.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1897   -5.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7683   -5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8580   -5.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0152   -5.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3297   -5.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6110   -5.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3469   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2793   -4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7511   -5.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5938   -5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5042   -6.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9256   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
 13 41  1  0  0  0  0
 16 40  1  0  0  0  0
 19 45  2  0  0  0  0
 20 53  2  0  0  0  0
 21 55  2  0  0  0  0
 22 60  2  0  0  0  0
 33 23  1  1  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 36  2  0  0  0  0
 24 37  1  0  0  0  0
 25 35  2  0  0  0  0
 25 44  1  0  0  0  0
 26 39  1  0  0  0  0
 26 44  2  0  0  0  0
 27 39  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 53  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 40 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 53  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003939

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

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

> <INCHI_KEY>
AZCVXMAPLHSIKY-BOJFXZHGSA-N

> <FORMULA>
C31H52N7O18P3S

> <MOLECULAR_WEIGHT>
935.767

> <EXACT_MASS>
935.230238121

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
85.79199249983307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-3.8299777323679947

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045157335392

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479623287816

> <JCHEM_PKA_STRONGEST_BASIC>
4.946041888096896

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
209.73510000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0003939 (3-Oxodecanoyl-CoA)

HMDB0003939
     RDKit          3D
3-Oxodecanoyl-CoA
112114  0  0  0  0  0  0  0  0999 V2000
   13.1613    1.4136   -2.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9125    0.9490   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5843   -0.5339   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466   -0.8980    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958   -2.3668    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7686   -2.6773    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6563   -1.8516    2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606   -2.0700    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1906   -2.9588    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2172   -1.1565    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932   -1.5296    1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -2.5513    0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -0.7354    1.2967 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262    0.7615    2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    1.8919    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6787    2.8987    1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0003939 (3-Oxodecanoyl-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      39.522 -10.579   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      14.738  -9.961   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      19.544 -11.870   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      22.197 -11.596   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      15.640 -14.587   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      13.706 -11.103   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      11.732 -13.810   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      18.296 -12.773   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      15.771  -8.818   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.595  -8.928   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      20.791 -10.967   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      15.881 -10.993   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      23.603 -12.224   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      20.447 -13.117   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      18.641 -10.622   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      27.820 -14.111   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      22.825 -10.190   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      21.568 -13.001   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      28.751 -10.144   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      34.057  -9.596   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      43.739 -12.465   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      41.086 -12.740   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      13.696 -16.524   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      13.696 -19.003   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      10.905 -16.224   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       9.572 -18.534   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      10.905 -20.844   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      30.315 -12.305   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      35.621 -11.756   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      14.179 -12.569   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.272 -13.813   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.643 -13.047   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.175 -15.060   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.890 -12.144   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.239 -16.994   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.595 -17.764   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.239 -18.534   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.256 -11.950   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.905 -19.304   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.662 -12.579   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.850 -11.321   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.885 -10.544   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.627 -13.356   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.572 -16.994   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.909 -11.676   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      31.562 -11.402   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.968 -12.030   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      47.482  -9.756   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      48.887 -10.385   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      46.234 -10.659   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      50.135  -9.482   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      44.828 -10.031   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      34.215 -11.127   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      51.541 -10.111   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      43.581 -10.934   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      52.788  -9.208   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      36.869 -10.853   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      42.175 -10.305   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      38.275 -11.482   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      40.928 -11.208   0.000  0.00  0.00           C+0
CONECT    1   59   60                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   15                                             
CONECT    4   11   13   17   18                                             
CONECT    5   32   33                                                       
CONECT    6    2   30                                                       
CONECT    7   31                                                            
CONECT    8    3   34                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   41                                                       
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16   40                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   45                                                            
CONECT   20   53                                                            
CONECT   21   55                                                            
CONECT   22   60                                                            
CONECT   23   33   35   36                                                  
CONECT   24   36   37                                                       
CONECT   25   35   44                                                       
CONECT   26   39   44                                                       
CONECT   27   39                                                            
CONECT   28   45   46                                                       
CONECT   29   53   57                                                       
CONECT   30    6   31   32                                                  
CONECT   31    7   30   33                                                  
CONECT   32    5   30   34                                                  
CONECT   33    5   23   31                                                  
CONECT   34    8   32                                                       
CONECT   35   23   25   37                                                  
CONECT   36   23   24                                                       
CONECT   37   24   35   39                                                  
CONECT   38   40   41   42   43                                             
CONECT   39   26   27   37                                                  
CONECT   40   16   38   45                                                  
CONECT   41   13   38                                                       
CONECT   42   38                                                            
CONECT   43   38                                                            
CONECT   44   25   26                                                       
CONECT   45   19   28   40                                                  
CONECT   46   28   47                                                       
CONECT   47   46   53                                                       
CONECT   48   49   50                                                       
CONECT   49   48   51                                                       
CONECT   50   48   52                                                       
CONECT   51   49   54                                                       
CONECT   52   50   55                                                       
CONECT   53   20   29   47                                                  
CONECT   54   51   56                                                       
CONECT   55   21   52   58                                                  
CONECT   56   54                                                            
CONECT   57   29   59                                                       
CONECT   58   55   60                                                       
CONECT   59    1   57                                                       
CONECT   60    1   22   58                                                  
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END
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3D PDB for HMDB0003939 (3-Oxodecanoyl-CoA)

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

CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
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INCHI for HMDB0003939 (3-Oxodecanoyl-CoA)

InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26?,30-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Ketodecanoyl-CoAHMDB
3-Ketodecanoyl-coenzyme AHMDB
3-Oxodecanoyl-coenzyme AHMDB
Chemical FormulaC31H52N7O18P3S
Average Molecular Weight935.767
Monoisotopic Molecular Weight935.230238121
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
CAS Registry Number50411-91-1
SMILES
CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26?,30-/m1/s1
InChI KeyAZCVXMAPLHSIKY-BOJFXZHGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent3-oxo-acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • 1,3-dicarbonyl compound
  • Imidolactam
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Pyrimidine
  • Alkyl phosphate
  • Fatty amide
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Secondary alcohol
  • Ketone
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
LogP-1.264Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.05 g/LALOGPS
logP0.55ALOGPS
logP-3.8ChemAxon
logS-2.5ALOGPS
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 Count28ChemAxon
Refractivity209.74 m³·mol⁻¹ChemAxon
Polarizability85.79 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]-274.2530932474
DeepCCS[M+Na]+248.11930932474
AllCCS[M+H]+274.632859911
AllCCS[M+H-H2O]+275.232859911
AllCCS[M+NH4]+274.032859911
AllCCS[M+Na]+273.832859911
AllCCS[M-H]-277.432859911
AllCCS[M+Na-2H]-282.532859911
AllCCS[M+HCOO]-288.232859911

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-Oxodecanoyl-CoA 10V, Positive-QTOFsplash10-000i-1911101102-e06b0f3c790ac5de2cf72015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxodecanoyl-CoA 20V, Positive-QTOFsplash10-000i-0930300000-468d6ac4051e951130312015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxodecanoyl-CoA 40V, Positive-QTOFsplash10-000i-1900001000-7d857d21b9e6c7e00b4e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxodecanoyl-CoA 10V, Negative-QTOFsplash10-00lr-2921020203-2abd973dd8ae330350ea2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxodecanoyl-CoA 20V, Negative-QTOFsplash10-001i-2910110000-3091cc38be83b51016752015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxodecanoyl-CoA 40V, Negative-QTOFsplash10-057i-6900000000-fa898eed68c64a749b712015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxodecanoyl-CoA 10V, Negative-QTOFsplash10-001i-0000000009-a356ebd17848ebff21b42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxodecanoyl-CoA 20V, Negative-QTOFsplash10-017i-4100200229-28f322070650a52a02752021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxodecanoyl-CoA 40V, Negative-QTOFsplash10-014i-9303300812-c62567c43c0bf1ab2d522021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxodecanoyl-CoA 10V, Positive-QTOFsplash10-00kr-0000000009-cfe37852080282d05ada2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxodecanoyl-CoA 20V, Positive-QTOFsplash10-03yi-0001100296-97a99564552e41e4ce542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxodecanoyl-CoA 40V, Positive-QTOFsplash10-004i-0013900000-ffa2873d5ed52d4ed0cc2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB023258
KNApSAcK IDNot Available
Chemspider ID389504
KEGG Compound IDC05265
BioCyc IDNot Available
BiGG ID45458
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440606
PDB IDNot Available
ChEBI ID28528
Food Biomarker OntologyNot Available
VMH ID3ODCOA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNagi, Mahmoud N.; Cook, Lynda; Suneja, Sanoj K.; Osei, Peter; Cinti, Dominick L. Spectrophotometric assay for the condensing enzyme activity of the microsomal fatty acid chain elongation system. Analytical Biochemistry (1989), 179(2), 251-61.
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
Octanoyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxodecanoyl-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
Octanoyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxodecanoyl-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
Octanoyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxodecanoyl-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)-Hydroxydecanoyl-CoA + NAD → 3-Oxodecanoyl-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)-Hydroxydecanoyl-CoA + NAD → 3-Oxodecanoyl-CoA + NADH + Hydrogen Iondetails
Enzyme Details
7. Enoyl-CoA hydratase, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Straight-chain enoyl-CoA thioesters from C4 up to at least C16 are processed, although with decreasing catalytic rate.
Gene Name:
ECHS1
Uniprot ID:
P30084
Molecular weight:
31387.085
Enzyme Details
8. 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)-Hydroxydecanoyl-CoA + NAD → 3-Oxodecanoyl-CoA + NADH + Hydrogen Iondetails
Enzyme Details
9. 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