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Showing metabocard for 3-Oxododecanoyl-CoA (HMDB0003937)

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enzymes (8) Show 8 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 07:46:24 UTC
Update Date2022-03-07 02:49:20 UTC
HMDB IDHMDB0003937
Secondary Accession Numbers
  • HMDB0006350
  • HMDB03937
  • HMDB06350
Metabolite Identification
Common Name3-Oxododecanoyl-CoA
Description3-oxododecanoyl-coa, also known as 3-oxolauroyl-CoA is an acyl-CoA or acyl-coenzyme A. More specifically, it is a 3-oxododecanoic acid thioester of coenzyme A. 3-oxododecanoyl-coa is an acyl-CoA with 12 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-oxododecanoyl-coa is therefore classified as a long 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-oxododecanoyl-coa, being a long chain acyl-CoA is a substrate for long 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-Oxododecanoyl-CoA is transported into the mitochondria, the locus of beta oxidation. Transport of 3-Oxododecanoyl-CoA into the mitochondria requires carnitine palmitoyltransferase 1 (CPT1), which converts 3-Oxododecanoyl-CoA into 3-oxododecanoylcarnitine, which gets transported into the mitochondrial matrix. Once in the matrix, 3-oxododecanoylcarnitine is converted back to 3-Oxododecanoyl-CoA by CPT2, whereupon beta-oxidation can begin. Beta oxidation of 3-Oxododecanoyl-CoA occurs in four steps. First, since 3-Oxododecanoyl-CoA is a long chain acyl-CoA it is the substrate for a long chain acyl-CoA dehydrogenase, which catalyzes dehydrogenation of 3-Oxododecanoyl-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-Oxododecanoyl-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 HMDB0003937 (3-Oxododecanoyl-CoA)


  Mrv0541 02231219492D          

 62 64  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0003937 (3-Oxododecanoyl-CoA)

HMDB0003937
     RDKit          3D
3-Oxododecanoyl-CoA
118120  0  0  0  0  0  0  0  0999 V2000
   18.0948   -0.4771    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9761   -0.7038    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7802    0.5618   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6135    0.3084   -1.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4561    1.5726   -2.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4989    1.6597   -3.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0552    1.4050   -3.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6737    0.0239   -3.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1992   -0.2182   -2.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629    0.5317   -1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1929    1.4773   -1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4771   -1.9796    0.7202 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2875    0.2947    1.4848 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -0.5880    2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5788   -1.6815    2.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -0.1418    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -1.1523    2.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -0.6645    2.5604 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0846    0.3271    0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0637    0.2263    1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6680    0.4887    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0543    1.1154    0.9679 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -13.2693    0.4534   -1.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.5942    0.2612   -3.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7574    0.3779   -4.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.9671   -0.9218    0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8855    0.0878    1.6794 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.8121    0.6518    2.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7353   -0.0674    4.0975 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.8823    0.9230    5.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3298   -0.9941    4.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0468   -1.1292    4.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9478    0.0775    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7386    0.1007    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4724   -1.4371    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0193   -0.8335    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1455   -1.5828   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5335    1.4381   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6751    0.6956   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7719    0.1167   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8702   -0.5776   -2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4890    1.8185   -2.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2973    2.3894   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6143    2.7077   -4.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8383    1.0104   -4.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5887    1.5755   -4.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5428    2.2151   -2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2287   -0.4419   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8791   -0.6738   -4.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1207   -1.3295   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5898   -0.0395   -3.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8882    0.9499   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6514   -0.2736   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859   -2.1931    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4314   -1.2016   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    0.6737    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540   -0.2970    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    1.2099    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733    0.7694    2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    0.1930    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -1.4217    3.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118   -2.0848    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -0.5375    3.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295    1.0323    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    0.0709   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -1.9664    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621   -2.9975    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -1.7470   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -2.2865    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -2.3050    2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -0.9172    3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864   -1.1408    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    0.3168    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131    0.7090   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6016   -1.9427    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0469    1.2437    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7459   -0.4545    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8645    2.0160    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5554    1.4589    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5362   -0.3792   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5257    0.5197   -6.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2778   -0.9955   -5.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6440    1.7516   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1190   -1.2625    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2870   -0.7088    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5824   -0.4586    4.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8637   -0.5929    4.4794 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
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 50112  1  0
 52113  1  0
 55114  1  6
 56115  1  0
 57116  1  1
 61117  1  0
 62118  1  0
M  END
Download

3D SDF for HMDB0003937 (3-Oxododecanoyl-CoA)


  Mrv0541 02231219492D          

 62 64  0  0  1  0            999 V2000
   21.7752  -12.2875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980  -11.9562    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0724  -12.9789    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.4937  -12.8321    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812  -14.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449  -12.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8874  -14.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4040  -13.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0511  -11.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8858  -11.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406  -12.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1101  -12.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2469  -13.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5561  -13.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5886  -12.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5062  -14.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8306  -12.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568  -13.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0048  -12.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0345  -13.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8476  -11.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6132  -13.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9399  -15.4725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9399  -16.8003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447  -15.3113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302  -16.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447  -17.7864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8428  -13.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6855  -12.9181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1984  -13.3533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7124  -14.0199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9826  -13.6097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1961  -14.6883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6509  -13.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592  -15.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4213  -16.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592  -16.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6682  -13.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447  -16.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4213  -13.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9151  -12.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0051  -12.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3313  -13.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302  -15.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0896  -12.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7925  -12.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4608  -11.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0394  -11.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2139  -12.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5110  -12.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3711  -12.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8822  -11.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2641  -13.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6180  -11.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6353  -11.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9497  -12.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9324  -12.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3036  -11.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1966  -12.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3538  -12.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1069  -12.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5283  -12.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 61  1  0  0  0  0
  1 62  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 56  2  0  0  0  0
 21 57  2  0  0  0  0
 22 62  2  0  0  0  0
 33 23  1  1  0  0  0
 23 35  1  0  0  0  0
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 25 35  2  0  0  0  0
 25 44  1  0  0  0  0
 26 39  1  0  0  0  0
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 27 39  1  0  0  0  0
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 30 31  1  0  0  0  0
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 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
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 38 40  1  0  0  0  0
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 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
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
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 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 57  1  0  0  0  0
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 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 62  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003937

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(=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/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26-,27-,28?,32-/m1/s1

> <INCHI_KEY>
HQANBZHVWIDNQZ-IIZVUBDFSA-N

> <FORMULA>
C33H56N7O18P3S

> <MOLECULAR_WEIGHT>
963.82

> <EXACT_MASS>
963.261538249

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
89.71807801275196

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

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
-2.940840402367994

> <ALOGPS_LOGS>
-2.53

> <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>
218.93710000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e+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-oxododecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0003937 (3-Oxododecanoyl-CoA)

HMDB0003937
     RDKit          3D
3-Oxododecanoyl-CoA
118120  0  0  0  0  0  0  0  0999 V2000
   18.0948   -0.4771    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9761   -0.7038    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0003937 (3-Oxododecanoyl-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                                  
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HETATM    4  P   UNK     0      23.322 -23.953   0.000  0.00  0.00           P+0
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HETATM    6  O   UNK     0      14.830 -23.461   0.000  0.00  0.00           O+0
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HETATM   48  C   UNK     0      48.607 -22.114   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      52.666 -22.469   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.687 -23.759   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      47.359 -23.017   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      53.913 -21.565   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      34.093 -24.388   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      45.954 -22.388   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      55.319 -22.194   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      44.706 -23.291   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      35.340 -23.485   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      56.567 -21.291   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      43.300 -22.662   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      37.994 -23.211   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      39.400 -23.840   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      42.053 -23.566   0.000  0.00  0.00           C+0
CONECT    1   61   62                                                       
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   56                                                            
CONECT   21   57                                                            
CONECT   22   62                                                            
CONECT   23   33   35   36                                                  
CONECT   24   36   37                                                       
CONECT   25   35   44                                                       
CONECT   26   39   44                                                       
CONECT   27   39                                                            
CONECT   28   45   50                                                       
CONECT   29   57   60                                                       
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   47   48                                                       
CONECT   47   46   49                                                       
CONECT   48   46   51                                                       
CONECT   49   47   52                                                       
CONECT   50   28   53                                                       
CONECT   51   48   54                                                       
CONECT   52   49   55                                                       
CONECT   53   50   57                                                       
CONECT   54   51   56                                                       
CONECT   55   52   58                                                       
CONECT   56   20   54   59                                                  
CONECT   57   21   29   53                                                  
CONECT   58   55                                                            
CONECT   59   56   62                                                       
CONECT   60   29   61                                                       
CONECT   61    1   60                                                       
CONECT   62    1   22   59                                                  
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END
Download

3D PDB for HMDB0003937 (3-Oxododecanoyl-CoA)

COMPND    HMDB0003937
HETATM    1  C1  UNL     1      18.095  -0.477   1.030  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.976  -0.704   0.038  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.780   0.562  -0.788  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.614   0.308  -1.790  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.456   1.573  -2.554  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.499   1.660  -3.658  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.055   1.405  -3.471  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.674   0.024  -3.121  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.199  -0.218  -2.860  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.663   0.532  -1.718  1.00  0.00           C  
HETATM   11  O1  UNL     1      11.193   1.477  -1.211  1.00  0.00           O  
HETATM   12  C11 UNL     1       9.342   0.079  -1.114  1.00  0.00           C  
HETATM   13  C12 UNL     1       9.599  -1.046  -0.194  1.00  0.00           C  
HETATM   14  O2  UNL     1      10.818  -1.346  -0.081  1.00  0.00           O  
HETATM   15  S1  UNL     1       8.477  -1.980   0.720  1.00  0.00           S  
HETATM   16  C13 UNL     1       6.792  -1.394   0.681  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.683  -0.121   1.492  1.00  0.00           C  
HETATM   18  N1  UNL     1       5.287   0.295   1.485  1.00  0.00           N  
HETATM   19  C15 UNL     1       4.334  -0.588   2.071  1.00  0.00           C  
HETATM   20  O3  UNL     1       4.579  -1.682   2.597  1.00  0.00           O  
HETATM   21  C16 UNL     1       2.905  -0.142   2.042  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.976  -1.152   2.620  1.00  0.00           C  
HETATM   23  N2  UNL     1       0.623  -0.664   2.560  1.00  0.00           N  
HETATM   24  C18 UNL     1      -0.034  -0.336   1.348  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.624  -0.487   0.268  1.00  0.00           O  
HETATM   26  C19 UNL     1      -1.440   0.171   1.303  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.672   0.590  -0.035  1.00  0.00           O  
HETATM   28  C20 UNL     1      -2.446  -0.959   1.501  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.227  -1.953   0.389  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.296  -1.677   2.801  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.817  -0.327   1.482  1.00  0.00           C  
HETATM   32  O6  UNL     1      -4.085   0.327   0.296  1.00  0.00           O  
HETATM   33  P1  UNL     1      -5.648   0.998   0.386  1.00  0.00           P  
HETATM   34  O7  UNL     1      -5.550   2.486   0.167  1.00  0.00           O  
HETATM   35  O8  UNL     1      -6.560   0.267  -0.862  1.00  0.00           O  
HETATM   36  O9  UNL     1      -6.302   0.689   1.887  1.00  0.00           O  
HETATM   37  P2  UNL     1      -7.548  -0.451   1.819  1.00  0.00           P  
HETATM   38  O10 UNL     1      -7.337  -1.357   3.039  1.00  0.00           O  
HETATM   39  O11 UNL     1      -7.442  -1.417   0.455  1.00  0.00           O  
HETATM   40  O12 UNL     1      -9.064   0.226   1.969  1.00  0.00           O  
HETATM   41  C24 UNL     1      -9.668   0.489   0.737  1.00  0.00           C  
HETATM   42  C25 UNL     1     -11.054   1.115   0.968  1.00  0.00           C  
HETATM   43  O13 UNL     1     -11.592   1.351  -0.267  1.00  0.00           O  
HETATM   44  C26 UNL     1     -12.851   0.774  -0.317  1.00  0.00           C  
HETATM   45  N3  UNL     1     -13.269   0.453  -1.664  1.00  0.00           N  
HETATM   46  C27 UNL     1     -12.573  -0.091  -2.648  1.00  0.00           C  
HETATM   47  N4  UNL     1     -13.363  -0.212  -3.742  1.00  0.00           N  
HETATM   48  C28 UNL     1     -14.594   0.261  -3.467  1.00  0.00           C  
HETATM   49  C29 UNL     1     -15.757   0.378  -4.193  1.00  0.00           C  
HETATM   50  N5  UNL     1     -15.855  -0.049  -5.538  1.00  0.00           N  
HETATM   51  N6  UNL     1     -16.825   0.914  -3.578  1.00  0.00           N  
HETATM   52  C30 UNL     1     -16.778   1.328  -2.296  1.00  0.00           C  
HETATM   53  N7  UNL     1     -15.637   1.209  -1.599  1.00  0.00           N  
HETATM   54  C31 UNL     1     -14.508   0.680  -2.135  1.00  0.00           C  
HETATM   55  C32 UNL     1     -12.722  -0.466   0.541  1.00  0.00           C  
HETATM   56  O14 UNL     1     -13.967  -0.922   0.975  1.00  0.00           O  
HETATM   57  C33 UNL     1     -11.886   0.088   1.679  1.00  0.00           C  
HETATM   58  O15 UNL     1     -12.812   0.652   2.580  1.00  0.00           O  
HETATM   59  P3  UNL     1     -12.735  -0.067   4.097  1.00  0.00           P  
HETATM   60  O16 UNL     1     -12.882   0.923   5.226  1.00  0.00           O  
HETATM   61  O17 UNL     1     -11.330  -0.994   4.241  1.00  0.00           O  
HETATM   62  O18 UNL     1     -14.047  -1.129   4.217  1.00  0.00           O  
HETATM   63  H1  UNL     1      18.948   0.078   0.606  1.00  0.00           H  
HETATM   64  H2  UNL     1      17.739   0.101   1.914  1.00  0.00           H  
HETATM   65  H3  UNL     1      18.472  -1.437   1.456  1.00  0.00           H  
HETATM   66  H4  UNL     1      16.019  -0.833   0.609  1.00  0.00           H  
HETATM   67  H5  UNL     1      17.146  -1.583  -0.595  1.00  0.00           H  
HETATM   68  H6  UNL     1      16.533   1.438  -0.194  1.00  0.00           H  
HETATM   69  H7  UNL     1      17.675   0.696  -1.422  1.00  0.00           H  
HETATM   70  H8  UNL     1      14.772   0.117  -1.056  1.00  0.00           H  
HETATM   71  H9  UNL     1      15.870  -0.578  -2.371  1.00  0.00           H  
HETATM   72  H10 UNL     1      16.489   1.819  -2.959  1.00  0.00           H  
HETATM   73  H11 UNL     1      15.297   2.389  -1.785  1.00  0.00           H  
HETATM   74  H12 UNL     1      14.614   2.708  -4.110  1.00  0.00           H  
HETATM   75  H13 UNL     1      14.838   1.010  -4.532  1.00  0.00           H  
HETATM   76  H14 UNL     1      12.589   1.576  -4.524  1.00  0.00           H  
HETATM   77  H15 UNL     1      12.543   2.215  -2.874  1.00  0.00           H  
HETATM   78  H16 UNL     1      13.229  -0.442  -2.298  1.00  0.00           H  
HETATM   79  H17 UNL     1      12.879  -0.674  -4.025  1.00  0.00           H  
HETATM   80  H18 UNL     1      11.121  -1.329  -2.687  1.00  0.00           H  
HETATM   81  H19 UNL     1      10.590  -0.040  -3.783  1.00  0.00           H  
HETATM   82  H20 UNL     1       8.888   0.950  -0.610  1.00  0.00           H  
HETATM   83  H21 UNL     1       8.651  -0.274  -1.910  1.00  0.00           H  
HETATM   84  H22 UNL     1       6.086  -2.193   1.042  1.00  0.00           H  
HETATM   85  H23 UNL     1       6.431  -1.202  -0.367  1.00  0.00           H  
HETATM   86  H24 UNL     1       7.279   0.674   1.031  1.00  0.00           H  
HETATM   87  H25 UNL     1       6.954  -0.297   2.558  1.00  0.00           H  
HETATM   88  H26 UNL     1       4.995   1.210   1.066  1.00  0.00           H  
HETATM   89  H27 UNL     1       2.873   0.769   2.710  1.00  0.00           H  
HETATM   90  H28 UNL     1       2.613   0.193   1.057  1.00  0.00           H  
HETATM   91  H29 UNL     1       2.220  -1.422   3.670  1.00  0.00           H  
HETATM   92  H30 UNL     1       2.012  -2.085   1.992  1.00  0.00           H  
HETATM   93  H31 UNL     1       0.081  -0.537   3.457  1.00  0.00           H  
HETATM   94  H32 UNL     1      -1.629   1.032   1.938  1.00  0.00           H  
HETATM   95  H33 UNL     1      -1.057   0.071  -0.631  1.00  0.00           H  
HETATM   96  H34 UNL     1      -1.177  -1.966   0.018  1.00  0.00           H  
HETATM   97  H35 UNL     1      -2.462  -2.997   0.706  1.00  0.00           H  
HETATM   98  H36 UNL     1      -2.872  -1.747  -0.490  1.00  0.00           H  
HETATM   99  H37 UNL     1      -3.224  -2.286   3.032  1.00  0.00           H  
HETATM  100  H38 UNL     1      -1.396  -2.305   2.889  1.00  0.00           H  
HETATM  101  H39 UNL     1      -2.272  -0.917   3.605  1.00  0.00           H  
HETATM  102  H40 UNL     1      -4.586  -1.141   1.612  1.00  0.00           H  
HETATM  103  H41 UNL     1      -3.897   0.317   2.376  1.00  0.00           H  
HETATM  104  H42 UNL     1      -6.413   0.709  -1.727  1.00  0.00           H  
HETATM  105  H43 UNL     1      -6.602  -1.943   0.475  1.00  0.00           H  
HETATM  106  H44 UNL     1      -9.047   1.244   0.222  1.00  0.00           H  
HETATM  107  H45 UNL     1      -9.746  -0.454   0.188  1.00  0.00           H  
HETATM  108  H46 UNL     1     -10.865   2.016   1.581  1.00  0.00           H  
HETATM  109  H47 UNL     1     -13.555   1.459   0.194  1.00  0.00           H  
HETATM  110  H48 UNL     1     -11.536  -0.379  -2.556  1.00  0.00           H  
HETATM  111  H49 UNL     1     -15.526   0.520  -6.346  1.00  0.00           H  
HETATM  112  H50 UNL     1     -16.278  -0.996  -5.794  1.00  0.00           H  
HETATM  113  H51 UNL     1     -17.644   1.752  -1.833  1.00  0.00           H  
HETATM  114  H52 UNL     1     -12.119  -1.262   0.055  1.00  0.00           H  
HETATM  115  H53 UNL     1     -13.881  -1.783   1.419  1.00  0.00           H  
HETATM  116  H54 UNL     1     -11.287  -0.709   2.170  1.00  0.00           H  
HETATM  117  H55 UNL     1     -10.582  -0.459   4.542  1.00  0.00           H  
HETATM  118  H56 UNL     1     -14.864  -0.593   4.479  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6   72   73
CONECT    6    7   74   75
CONECT    7    8   76   77
CONECT    8    9   78   79
CONECT    9   10   80   81
CONECT   10   11   11   12
CONECT   12   13   82   83
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   84   85
CONECT   17   18   86   87
CONECT   18   19   88
CONECT   19   20   20   21
CONECT   21   22   89   90
CONECT   22   23   91   92
CONECT   23   24   93
CONECT   24   25   25   26
CONECT   26   27   28   94
CONECT   27   95
CONECT   28   29   30   31
CONECT   29   96   97   98
CONECT   30   99  100  101
CONECT   31   32  102  103
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35  104
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  105
CONECT   40   41
CONECT   41   42  106  107
CONECT   42   43   57  108
CONECT   43   44
CONECT   44   45   55  109
CONECT   45   46   54
CONECT   46   47   47  110
CONECT   47   48
CONECT   48   49   49   54
CONECT   49   50   51
CONECT   50  111  112
CONECT   51   52   52
CONECT   52   53  113
CONECT   53   54   54
CONECT   55   56   57  114
CONECT   56  115
CONECT   57   58  116
CONECT   58   59
CONECT   59   60   60   61   62
CONECT   61  117
CONECT   62  118
END
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SMILES for HMDB0003937 (3-Oxododecanoyl-CoA)

CCCCCCCCCC(=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 HMDB0003937 (3-Oxododecanoyl-CoA)

InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26-,27-,28?,32-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Oxododecanoyl-coenzyme AHMDB
3-Oxolauroyl-CoAHMDB
Chemical FormulaC33H56N7O18P3S
Average Molecular Weight963.82
Monoisotopic Molecular Weight963.261538249
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-oxododecanoyl)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-oxododecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
CAS Registry Number78303-19-2
SMILES
CCCCCCCCCC(=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/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26-,27-,28?,32-/m1/s1
InChI KeyHQANBZHVWIDNQZ-IIZVUBDFSA-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-0.364Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.82 g/LALOGPS
logP0.98ALOGPS
logP-2.9ChemAxon
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 Count30ChemAxon
Refractivity218.94 m³·mol⁻¹ChemAxon
Polarizability89.72 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]-278.98730932474
DeepCCS[M+Na]+252.73230932474
AllCCS[M+H]+280.932859911
AllCCS[M+H-H2O]+281.532859911
AllCCS[M+NH4]+280.232859911
AllCCS[M+Na]+280.132859911
AllCCS[M-H]-285.132859911
AllCCS[M+Na-2H]-290.532859911
AllCCS[M+HCOO]-296.432859911

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, 2022.5.51 minutes32390414
Predicted by Siyang on May 30, 202211.9244 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.59 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid412.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2160.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid138.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid153.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid162.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid138.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid434.6 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 Acid569.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)996.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid826.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid524.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid806.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid306.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid292.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate346.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA194.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water216.1 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-Oxododecanoyl-CoA 10V, Positive-QTOFsplash10-000i-1911101102-28c1a77e39e689b9d6ec2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxododecanoyl-CoA 20V, Positive-QTOFsplash10-000i-0920300000-fe0fcd490fad648c21fd2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxododecanoyl-CoA 40V, Positive-QTOFsplash10-000i-1900001000-b14c48fd7f94587c46c52015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxododecanoyl-CoA 10V, Negative-QTOFsplash10-02cs-2921121203-f382e032b417ee8f5e342015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxododecanoyl-CoA 20V, Negative-QTOFsplash10-001i-2910100001-796e51294930a7b170772015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxododecanoyl-CoA 40V, Negative-QTOFsplash10-057i-6900000000-cd1cef9797873819f2542015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxododecanoyl-CoA 10V, Positive-QTOFsplash10-03dj-0000000009-9e0d753ed4e9cdf2ccd22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxododecanoyl-CoA 20V, Positive-QTOFsplash10-01ta-0000100169-558f24771bf9d4460e242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxododecanoyl-CoA 40V, Positive-QTOFsplash10-0a4i-0002900000-99e2a0a8c5a0c89bda612021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxododecanoyl-CoA 10V, Negative-QTOFsplash10-03di-0000000009-0903d17cf8900802a9742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxododecanoyl-CoA 20V, Negative-QTOFsplash10-03fu-4100201219-5158c1816903dcb83f162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxododecanoyl-CoA 40V, Negative-QTOFsplash10-00mw-8205511829-87bcdd149e37f6683ffb2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart 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 IDFDB023256
KNApSAcK IDNot Available
Chemspider ID389502
KEGG Compound IDC05263
BioCyc IDNot Available
BiGG ID45453
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440604
PDB IDNot Available
ChEBI ID27868
Food Biomarker OntologyNot Available
VMH ID3ODDCOA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceKrahling, Jeffrey B.; Tolbert, N. E. Peroxisomal b-ketothiolase. Archives of Biochemistry and Biophysics (1981), 209(1), 100-10. CODEN: ABBIA4 ISSN:0003-9861. CAN 95:37869 AN 1981:437869
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
Decanoyl-CoA (n-C10:0CoA) + Acetyl-CoA → Coenzyme A + 3-Oxododecanoyl-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
Decanoyl-CoA (n-C10:0CoA) + Acetyl-CoA → Coenzyme A + 3-Oxododecanoyl-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
Decanoyl-CoA (n-C10:0CoA) + Acetyl-CoA → Coenzyme A + 3-Oxododecanoyl-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-Hydroxydodecanoyl-CoA + NAD → 3-Oxododecanoyl-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-Hydroxydodecanoyl-CoA + NAD → 3-Oxododecanoyl-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-Hydroxydodecanoyl-CoA + NAD → 3-Oxododecanoyl-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