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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-21 20:22:04 UTC

Update Date

2021-10-01 16:52:14 UTC

HMDB ID

HMDB0300995

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(4E,6E)-Undeca-4,6,9-trienoyl-CoA

Description

(4e,6e)-undeca-4,6,9-trienoyl-coa is an acyl-CoA or acyl-coenzyme A. More specifically, it is a (4E_6E)-undeca-4_6_9-trienoic acid thioester of coenzyme A. (4e,6e)-undeca-4,6,9-trienoyl-coa is an acyl-CoA with 11 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. (4e,6e)-undeca-4,6,9-trienoyl-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. (4e,6e)-undeca-4,6,9-trienoyl-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, (4E,6E)-Undeca-4,6,9-trienoyl-CoA is transported into the mitochondria, the locus of beta oxidation. Transport of (4E,6E)-Undeca-4,6,9-trienoyl-CoA into the mitochondria requires carnitine palmitoyltransferase 1 (CPT1), which converts (4E,6E)-Undeca-4,6,9-trienoyl-CoA into (4E_6E)-Undeca-4_6_9-trienoylcarnitine, which gets transported into the mitochondrial matrix. Once in the matrix, (4E_6E)-Undeca-4_6_9-trienoylcarnitine is converted back to (4E,6E)-Undeca-4,6,9-trienoyl-CoA by CPT2, whereupon beta-oxidation can begin. Beta oxidation of (4E,6E)-Undeca-4,6,9-trienoyl-CoA occurs in four steps. First, since (4E,6E)-Undeca-4,6,9-trienoyl-CoA is a medium chain acyl-CoA it is the substrate for a medium chain acyl-CoA dehydrogenase, which catalyzes dehydrogenation of (4E,6E)-Undeca-4,6,9-trienoyl-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 (4E,6E)-Undeca-4,6,9-trienoyl-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

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


  Mrv1652304102100552D          

 60 62  0  0  0  0            999 V2000
   14.1781   -7.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1781   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4637   -6.7082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7492   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0347   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3202   -7.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058   -5.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1768   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624   -7.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -5.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0334   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0334   -7.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7315   -5.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045   -6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -6.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755   -6.2957    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630   -7.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -5.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -5.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -6.2957    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -7.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -5.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -6.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -7.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256   -8.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -9.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -9.7815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -9.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -9.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -9.2965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537   -8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -8.1405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -8.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587  -10.6019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -6.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -6.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -5.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -5.0136    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -5.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -4.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -4.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8926   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6071   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3215   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0360   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7505   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4650   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1794   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1794   -5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8939   -5.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8939   -4.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 36 41  2  0  0  0  0
 33 41  1  0  0  0  0
 37 42  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 30 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  4  0  0  0
 53 54  2  0  0  0  0
 55 54  1  4  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  4  0  0  0
M  END

HMDB0300995
     RDKit          3D
(4E,6E)-Undeca-4,6,9-trienoyl-CoA
110112  0  0  0  0  0  0  0  0999 V2000
   12.2740   -6.2636    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7289   -4.9344    1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8719   -3.9430    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3195   -2.6282    2.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1956   -1.5604    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3981   -0.5354    1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2953    0.4936    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4990    1.5429    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4042    2.5808   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9536    2.6657   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479    1.3527   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8829    0.3646   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708    1.0031   -2.8832 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293    2.2959   -3.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    2.8018   -3.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5827    3.3313   -1.9917 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585    3.8765   -1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    3.8949   -2.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    4.4034   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    5.1727    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    4.5213    0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    3.3774    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    2.8918    1.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    2.8121    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    3.5054   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    1.3581    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    0.5355    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    1.1317   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290    0.7946    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -0.5368   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158   -1.2549   -0.5674 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3002   -0.3841   -1.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -2.7847   -1.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -1.3731    0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   -0.0845    1.1141 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4525    1.0055    0.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840    0.5279    2.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394   -0.7063    1.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191   -0.6182   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0259   -1.1330   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1849   -2.4678   -0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0061   -2.5864    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0946   -3.5463    0.8967 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1994   -4.7830    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3460   -5.3585    1.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9987   -4.4793    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2079   -4.4919   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0394   -5.6334   -0.3759 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5441   -3.3837   -1.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7912   -2.2841   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6231   -2.2822   -0.5486 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2232   -3.3559    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4585   -1.2343    1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7922   -1.1492    1.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0553   -0.3255    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6101    0.9225    0.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5149    2.1867    0.0869 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.9493    1.6607   -1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6020    3.5587   -0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9161    2.4627    0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1471   -6.8008    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8492   -6.8764    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5384   -6.0655    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7488   -4.8375    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8452   -4.0634    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3828   -2.6902    2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6616   -2.3621    3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7616   -1.6591    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8361   -0.4379    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8659    0.4257   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9285    1.6368    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7617    3.5774   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0142    2.2528   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3804    2.9416    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8196    3.4757   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6272    3.2036   -3.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423    2.0298   -4.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    1.9405   -3.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529    3.5011   -4.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    3.3522   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302    3.5074    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    4.9658    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    6.0581   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    5.5944    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    4.8963   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    2.9035    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645    3.2622   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -0.4927    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    0.3877    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    0.9619    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    0.9946   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    1.9359   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    0.1782   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    0.8400    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    1.3824   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -2.8382   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -0.2552    3.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6270    0.4581   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462   -1.1376   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2234   -1.0921   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3847   -2.9981    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4292   -5.2239    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5049   -5.9101    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1856   -6.1972   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1357   -1.4262   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8917   -0.8662    2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0397   -1.9095    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9006   -0.1203   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0741    4.4061    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7391    2.2600    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 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
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
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 49 50  2  0
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 40100  1  0
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 44102  1  0
 48103  1  0
 48104  1  0
 50105  1  0
 53106  1  0
 54107  1  0
 55108  1  0
 59109  1  0
 60110  1  0
M  END


  Mrv1652304102100552D          

 60 62  0  0  0  0            999 V2000
   14.1781   -7.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1781   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4637   -6.7082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7492   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0347   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3202   -7.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058   -5.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1768   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624   -7.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -5.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0334   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0334   -7.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7315   -5.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045   -6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -6.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755   -6.2957    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630   -7.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -5.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -5.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -6.2957    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -7.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -5.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -6.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -7.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256   -8.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -9.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -9.7815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -9.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -9.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -9.2965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537   -8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -8.1405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -8.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587  -10.6019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -6.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -6.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -5.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -5.0136    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -5.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -4.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -4.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8926   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6071   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3215   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0360   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7505   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4650   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1794   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1794   -5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8939   -5.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8939   -4.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 36 41  2  0  0  0  0
 33 41  1  0  0  0  0
 37 42  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 30 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  4  0  0  0
 53 54  2  0  0  0  0
 55 54  1  4  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  4  0  0  0
M  END
> <DATABASE_ID>
HMDB0300995

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=CCC=CC=CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C32H50N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h4-5,7-10,19-21,25-27,31,42-43H,6,11-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)

> <INCHI_KEY>
ZUKHHJHBEYANOX-UHFFFAOYSA-N

> <FORMULA>
C32H50N7O17P3S

> <MOLECULAR_WEIGHT>
929.77

> <EXACT_MASS>
929.219675346

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
88.92417658295153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
-2.710298916147962

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978781339821

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.63

> <JCHEM_REFRACTIVITY>
216.99270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0300995
     RDKit          3D
(4E,6E)-Undeca-4,6,9-trienoyl-CoA
110112  0  0  0  0  0  0  0  0999 V2000
   12.2740   -6.2636    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7289   -4.9344    1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8719   -3.9430    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3195   -2.6282    2.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1956   -1.5604    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3981   -0.5354    1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2953    0.4936    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4990    1.5429    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4042    2.5808   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9536    2.6657   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479    1.3527   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8829    0.3646   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708    1.0031   -2.8832 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293    2.2959   -3.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    2.8018   -3.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5827    3.3313   -1.9917 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585    3.8765   -1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6616   -2.3621    3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5564    2.9035    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8920    0.3877    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    0.9619    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7060    1.9359   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    0.1782   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    0.8400    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 10-APR-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-APR-21         0                                  
HETATM    1  O   UNK     0      26.466 -14.832   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      26.466 -13.292   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      25.132 -12.522   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      23.798 -13.292   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.465 -12.522   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      21.131 -13.292   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      19.797 -12.522   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      19.797 -10.982   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      18.464 -13.292   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.130 -12.522   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      15.796 -13.292   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      14.463 -12.522   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.463 -10.982   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.129 -13.292   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.129 -14.832   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.795 -12.522   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.025 -13.856   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.565 -11.188   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.462 -11.752   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.128 -12.522   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0       7.794 -11.752   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0       7.024 -13.086   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.564 -10.418   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.461 -10.982   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0       5.127 -11.752   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0       5.897 -13.086   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.357 -10.418   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.793 -12.522   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.460 -11.752   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.126 -12.522   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.965 -14.054   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.541 -14.374   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -1.168 -15.781   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -0.398 -17.114   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -1.428 -18.259   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -2.835 -17.632   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.242 -18.259   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -5.488 -17.354   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -5.327 -15.822   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -3.920 -15.196   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -2.674 -16.101   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -4.403 -19.790   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -1.311 -13.040   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.843 -12.879   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.281 -11.896   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.601 -10.389   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0       0.543  -9.359   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0       1.574 -10.503   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.487  -8.214   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.688  -8.328   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      27.800 -12.522   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.133 -13.292   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.467 -12.522   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      31.801 -13.292   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      33.134 -12.522   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      34.468 -13.292   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      35.802 -12.522   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      35.802 -10.982   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      37.135 -10.212   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      37.135  -8.672   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   45                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   33                                                  
CONECT   42   37                                                            
CONECT   43   32   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   30   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47                                                            
CONECT   51    2   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

COMPND    HMDB0300995
HETATM    1  C1  UNL     1      12.274  -6.264   1.064  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.729  -4.934   1.624  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.872  -3.943   1.669  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.319  -2.628   2.225  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.196  -1.560   1.203  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.398  -0.535   1.448  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.295   0.494   0.433  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.499   1.543   0.626  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.404   2.581  -0.414  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.954   2.666  -0.887  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.548   1.353  -1.418  1.00  0.00           C  
HETATM   12  O1  UNL     1       8.883   0.365  -0.725  1.00  0.00           O  
HETATM   13  S1  UNL     1       7.671   1.003  -2.883  1.00  0.00           S  
HETATM   14  C12 UNL     1       6.929   2.296  -3.804  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.621   2.802  -3.307  1.00  0.00           C  
HETATM   16  N1  UNL     1       5.583   3.331  -1.992  1.00  0.00           N  
HETATM   17  C14 UNL     1       4.359   3.877  -1.450  1.00  0.00           C  
HETATM   18  O2  UNL     1       3.299   3.895  -2.159  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.377   4.403  -0.071  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.139   5.173   0.235  1.00  0.00           C  
HETATM   21  N2  UNL     1       1.900   4.521   0.127  1.00  0.00           N  
HETATM   22  C17 UNL     1       1.434   3.377   0.850  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.236   2.892   1.683  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.099   2.812   0.632  1.00  0.00           C  
HETATM   25  O4  UNL     1      -0.514   3.505  -0.417  1.00  0.00           O  
HETATM   26  C19 UNL     1       0.172   1.358   0.300  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.816   0.535   1.402  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.968   1.132  -0.982  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.229   0.795   0.037  1.00  0.00           C  
HETATM   30  O5  UNL     1      -1.106  -0.537  -0.265  1.00  0.00           O  
HETATM   31  P1  UNL     1      -2.616  -1.255  -0.567  1.00  0.00           P  
HETATM   32  O6  UNL     1      -3.300  -0.384  -1.616  1.00  0.00           O  
HETATM   33  O7  UNL     1      -2.461  -2.785  -1.236  1.00  0.00           O  
HETATM   34  O8  UNL     1      -3.497  -1.373   0.848  1.00  0.00           O  
HETATM   35  P2  UNL     1      -4.546  -0.085   1.114  1.00  0.00           P  
HETATM   36  O9  UNL     1      -4.453   1.006   0.109  1.00  0.00           O  
HETATM   37  O10 UNL     1      -4.284   0.528   2.693  1.00  0.00           O  
HETATM   38  O11 UNL     1      -6.139  -0.706   1.101  1.00  0.00           O  
HETATM   39  C23 UNL     1      -6.619  -0.618  -0.189  1.00  0.00           C  
HETATM   40  C24 UNL     1      -8.026  -1.133  -0.353  1.00  0.00           C  
HETATM   41  O12 UNL     1      -8.185  -2.468  -0.017  1.00  0.00           O  
HETATM   42  C25 UNL     1      -9.006  -2.586   1.072  1.00  0.00           C  
HETATM   43  N3  UNL     1     -10.095  -3.546   0.897  1.00  0.00           N  
HETATM   44  C26 UNL     1     -10.199  -4.783   1.406  1.00  0.00           C  
HETATM   45  N4  UNL     1     -11.346  -5.358   1.021  1.00  0.00           N  
HETATM   46  C27 UNL     1     -11.999  -4.479   0.247  1.00  0.00           C  
HETATM   47  C28 UNL     1     -13.208  -4.492  -0.430  1.00  0.00           C  
HETATM   48  N5  UNL     1     -14.039  -5.633  -0.376  1.00  0.00           N  
HETATM   49  N6  UNL     1     -13.544  -3.384  -1.128  1.00  0.00           N  
HETATM   50  C29 UNL     1     -12.791  -2.284  -1.207  1.00  0.00           C  
HETATM   51  N7  UNL     1     -11.623  -2.282  -0.549  1.00  0.00           N  
HETATM   52  C30 UNL     1     -11.223  -3.356   0.170  1.00  0.00           C  
HETATM   53  C31 UNL     1      -9.458  -1.234   1.498  1.00  0.00           C  
HETATM   54  O13 UNL     1     -10.792  -1.149   1.814  1.00  0.00           O  
HETATM   55  C32 UNL     1      -9.055  -0.326   0.361  1.00  0.00           C  
HETATM   56  O14 UNL     1      -8.610   0.922   0.788  1.00  0.00           O  
HETATM   57  P3  UNL     1      -9.515   2.187   0.087  1.00  0.00           P  
HETATM   58  O15 UNL     1      -9.949   1.661  -1.287  1.00  0.00           O  
HETATM   59  O16 UNL     1      -8.602   3.559  -0.185  1.00  0.00           O  
HETATM   60  O17 UNL     1     -10.916   2.463   0.977  1.00  0.00           O  
HETATM   61  H1  UNL     1      13.147  -6.801   0.673  1.00  0.00           H  
HETATM   62  H2  UNL     1      11.849  -6.876   1.896  1.00  0.00           H  
HETATM   63  H3  UNL     1      11.538  -6.065   0.260  1.00  0.00           H  
HETATM   64  H4  UNL     1      13.749  -4.837   1.969  1.00  0.00           H  
HETATM   65  H5  UNL     1      10.845  -4.063   1.312  1.00  0.00           H  
HETATM   66  H6  UNL     1      13.383  -2.690   2.545  1.00  0.00           H  
HETATM   67  H7  UNL     1      11.662  -2.362   3.089  1.00  0.00           H  
HETATM   68  H8  UNL     1      12.762  -1.659   0.287  1.00  0.00           H  
HETATM   69  H9  UNL     1      10.836  -0.438   2.354  1.00  0.00           H  
HETATM   70  H10 UNL     1      11.866   0.426  -0.505  1.00  0.00           H  
HETATM   71  H11 UNL     1       9.929   1.637   1.523  1.00  0.00           H  
HETATM   72  H12 UNL     1      10.762   3.577  -0.053  1.00  0.00           H  
HETATM   73  H13 UNL     1      11.014   2.253  -1.299  1.00  0.00           H  
HETATM   74  H14 UNL     1       8.380   2.942   0.050  1.00  0.00           H  
HETATM   75  H15 UNL     1       8.820   3.476  -1.638  1.00  0.00           H  
HETATM   76  H16 UNL     1       7.627   3.204  -3.830  1.00  0.00           H  
HETATM   77  H17 UNL     1       6.842   2.030  -4.918  1.00  0.00           H  
HETATM   78  H18 UNL     1       4.863   1.941  -3.300  1.00  0.00           H  
HETATM   79  H19 UNL     1       5.153   3.501  -4.063  1.00  0.00           H  
HETATM   80  H20 UNL     1       6.395   3.352  -1.390  1.00  0.00           H  
HETATM   81  H21 UNL     1       4.430   3.507   0.610  1.00  0.00           H  
HETATM   82  H22 UNL     1       5.308   4.966   0.155  1.00  0.00           H  
HETATM   83  H23 UNL     1       3.136   6.058  -0.473  1.00  0.00           H  
HETATM   84  H24 UNL     1       3.292   5.594   1.283  1.00  0.00           H  
HETATM   85  H25 UNL     1       1.183   4.896  -0.571  1.00  0.00           H  
HETATM   86  H26 UNL     1      -0.556   2.904   1.529  1.00  0.00           H  
HETATM   87  H27 UNL     1      -0.065   3.262  -1.278  1.00  0.00           H  
HETATM   88  H28 UNL     1       0.362  -0.493   1.427  1.00  0.00           H  
HETATM   89  H29 UNL     1       1.892   0.388   1.119  1.00  0.00           H  
HETATM   90  H30 UNL     1       0.691   0.962   2.395  1.00  0.00           H  
HETATM   91  H31 UNL     1       0.293   0.995  -1.822  1.00  0.00           H  
HETATM   92  H32 UNL     1       1.706   1.936  -1.050  1.00  0.00           H  
HETATM   93  H33 UNL     1       1.570   0.178  -0.903  1.00  0.00           H  
HETATM   94  H34 UNL     1      -1.750   0.840   1.041  1.00  0.00           H  
HETATM   95  H35 UNL     1      -1.767   1.382  -0.713  1.00  0.00           H  
HETATM   96  H36 UNL     1      -2.706  -2.838  -2.194  1.00  0.00           H  
HETATM   97  H37 UNL     1      -4.385  -0.255   3.320  1.00  0.00           H  
HETATM   98  H38 UNL     1      -6.627   0.458  -0.537  1.00  0.00           H  
HETATM   99  H39 UNL     1      -5.946  -1.138  -0.930  1.00  0.00           H  
HETATM  100  H40 UNL     1      -8.223  -1.092  -1.466  1.00  0.00           H  
HETATM  101  H41 UNL     1      -8.385  -2.998   1.926  1.00  0.00           H  
HETATM  102  H42 UNL     1      -9.429  -5.224   2.043  1.00  0.00           H  
HETATM  103  H43 UNL     1     -14.505  -5.910   0.504  1.00  0.00           H  
HETATM  104  H44 UNL     1     -14.186  -6.197  -1.229  1.00  0.00           H  
HETATM  105  H45 UNL     1     -13.136  -1.426  -1.797  1.00  0.00           H  
HETATM  106  H46 UNL     1      -8.892  -0.866   2.408  1.00  0.00           H  
HETATM  107  H47 UNL     1     -11.040  -1.910   2.380  1.00  0.00           H  
HETATM  108  H48 UNL     1      -9.901  -0.120  -0.329  1.00  0.00           H  
HETATM  109  H49 UNL     1      -9.074   4.406   0.023  1.00  0.00           H  
HETATM  110  H50 UNL     1     -11.739   2.260   0.468  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3    3   64
CONECT    3    4   65
CONECT    4    5   66   67
CONECT    5    6    6   68
CONECT    6    7   69
CONECT    7    8    8   70
CONECT    8    9   71
CONECT    9   10   72   73
CONECT   10   11   74   75
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   80
CONECT   17   18   18   19
CONECT   19   20   81   82
CONECT   20   21   83   84
CONECT   21   22   85
CONECT   22   23   23   24
CONECT   24   25   26   86
CONECT   25   87
CONECT   26   27   28   29
CONECT   27   88   89   90
CONECT   28   91   92   93
CONECT   29   30   94   95
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   96
CONECT   34   35
CONECT   35   36   36   37   38
CONECT   37   97
CONECT   38   39
CONECT   39   40   98   99
CONECT   40   41   55  100
CONECT   41   42
CONECT   42   43   53  101
CONECT   43   44   52
CONECT   44   45   45  102
CONECT   45   46
CONECT   46   47   47   52
CONECT   47   48   49
CONECT   48  103  104
CONECT   49   50   50
CONECT   50   51  105
CONECT   51   52   52
CONECT   53   54   55  106
CONECT   54  107
CONECT   55   56  108
CONECT   56   57
CONECT   57   58   58   59   60
CONECT   59  109
CONECT   60  110
END

HMDB0300995
     RDKit          3D
(4E,6E)-Undeca-4,6,9-trienoyl-CoA
110112  0  0  0  0  0  0  0  0999 V2000
   12.2740   -6.2636    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7289   -4.9344    1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8719   -3.9430    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3195   -2.6282    2.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1956   -1.5604    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3981   -0.5354    1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2953    0.4936    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4990    1.5429    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4042    2.5808   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9536    2.6657   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479    1.3527   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8829    0.3646   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708    1.0031   -2.8832 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293    2.2959   -3.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    2.8018   -3.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5827    3.3313   -1.9917 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585    3.8765   -1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    3.8949   -2.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    4.4034   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    5.1727    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    4.5213    0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    3.3774    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    2.8918    1.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    2.8121    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    3.5054   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    1.3581    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    0.5355    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    1.1317   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290    0.7946    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -0.5368   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158   -1.2549   -0.5674 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3002   -0.3841   -1.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -2.7847   -1.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -1.3731    0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   -0.0845    1.1141 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4525    1.0055    0.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840    0.5279    2.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394   -0.7063    1.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191   -0.6182   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0259   -1.1330   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1849   -2.4678   -0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0061   -2.5864    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0946   -3.5463    0.8967 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1994   -4.7830    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3460   -5.3585    1.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9987   -4.4793    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2079   -4.4919   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0394   -5.6334   -0.3759 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5441   -3.3837   -1.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7912   -2.2841   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6231   -2.2822   -0.5486 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2232   -3.3559    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4585   -1.2343    1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7922   -1.1492    1.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0553   -0.3255    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6101    0.9225    0.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5149    2.1867    0.0869 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.9493    1.6607   -1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6020    3.5587   -0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9161    2.4627    0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1471   -6.8008    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8492   -6.8764    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5384   -6.0655    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7488   -4.8375    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8452   -4.0634    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3828   -2.6902    2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6616   -2.3621    3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7616   -1.6591    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8361   -0.4379    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8659    0.4257   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9285    1.6368    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7617    3.5774   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0142    2.2528   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3804    2.9416    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8196    3.4757   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6272    3.2036   -3.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423    2.0298   -4.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    1.9405   -3.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529    3.5011   -4.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    3.3522   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302    3.5074    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    4.9658    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    6.0581   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    5.5944    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    4.8963   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    2.9035    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645    3.2622   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -0.4927    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    0.3877    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    0.9619    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    0.9946   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    1.9359   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    0.1782   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    0.8400    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    1.3824   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -2.8382   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -0.2552    3.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6270    0.4581   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462   -1.1376   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2234   -1.0921   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3847   -2.9981    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4292   -5.2239    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5049   -5.9101    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1856   -6.1972   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1357   -1.4262   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8917   -0.8662    2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0397   -1.9095    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9006   -0.1203   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0741    4.4061    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7391    2.2600    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(undeca-4,6,9-trienoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidate	HMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(undeca-4,6,9-trienoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidate	HMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(undeca-4,6,9-trienoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid	HMDB

Chemical Formula

C₃₂H₅₀N₇O₁₇P₃S

Average Molecular Weight

929.77

Monoisotopic Molecular Weight

929.219675346

IUPAC Name

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

Traditional Name

[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(undeca-4,6,9-trienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC=CCC=CC=CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C32H50N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h4-5,7-10,19-21,25-27,31,42-43H,6,11-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)

InChI Key

ZUKHHJHBEYANOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a medium aliphatic chain of 6 to 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Medium-chain fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Beta amino acid or derivatives
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
6-aminopurine
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
N-acyl-amine
Monosaccharide
Fatty amide
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.3	ALOGPS
logP	-2.7	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	216.99 m³·mol⁻¹	ChemAxon
Polarizability	88.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	278.075	32859911
AllCCS	[M+H-H2O]+	278.572	32859911
AllCCS	[M+Na]+	277.414	32859911
AllCCS	[M+NH4]+	277.568	32859911
AllCCS	[M-H]-	278.659	32859911
AllCCS	[M+Na-2H]-	284.16	32859911
AllCCS	[M+HCOO]-	290.192	32859911
DeepCCS	[M+H]+	245.347	30932474
DeepCCS	[M-H]-	243.451	30932474
DeepCCS	[M-2H]-	276.688	30932474
DeepCCS	[M+Na]+	251.602	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.72 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.57 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2208.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	151.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	132.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	113.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	465.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	487.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	789.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	917.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	525.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	752.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	345.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	404.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	225.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	21.9 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,6E)-Undeca-4,6,9-trienoyl-CoA 10V, Positive-QTOF	splash10-001i-0000000139-39d686f7a2a79d717aa8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,6E)-Undeca-4,6,9-trienoyl-CoA 20V, Positive-QTOF	splash10-000i-3701000394-e2a52485cd27b640e8b0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,6E)-Undeca-4,6,9-trienoyl-CoA 40V, Positive-QTOF	splash10-00di-2101900000-3e305534a6554dd4b4ab	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,6E)-Undeca-4,6,9-trienoyl-CoA 10V, Negative-QTOF	splash10-004i-0000000009-6ff9e67b30dcc6acc6e9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,6E)-Undeca-4,6,9-trienoyl-CoA 20V, Negative-QTOF	splash10-004i-4300302439-a1a1fdad8fa8481da5c1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,6E)-Undeca-4,6,9-trienoyl-CoA 40V, Negative-QTOF	splash10-00pr-2002300912-a108f86fb08c5503112d	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Abe T, Fujino T, Fukuyama R, Minoshima S, Shimizu N, Toh H, Suzuki H, Yamamoto T: Human long-chain acyl-CoA synthetase: structure and chromosomal location. J Biochem. 1992 Jan;111(1):123-8. [PubMed:1607358 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for (4E,6E)-Undeca-4,6,9-trienoyl-CoA (HMDB0300995)

MOL for HMDB0300995 ((4E,6E)-Undeca-4,6,9-trienoyl-CoA)

3D MOL for HMDB0300995 ((4E,6E)-Undeca-4,6,9-trienoyl-CoA)

3D SDF for HMDB0300995 ((4E,6E)-Undeca-4,6,9-trienoyl-CoA)

3D-SDF for HMDB0300995 ((4E,6E)-Undeca-4,6,9-trienoyl-CoA)

PDB for HMDB0300995 ((4E,6E)-Undeca-4,6,9-trienoyl-CoA)

3D PDB for HMDB0300995 ((4E,6E)-Undeca-4,6,9-trienoyl-CoA)

SMILES for HMDB0300995 ((4E,6E)-Undeca-4,6,9-trienoyl-CoA)

INCHI for HMDB0300995 ((4E,6E)-Undeca-4,6,9-trienoyl-CoA)

Structure for HMDB0300995 ((4E,6E)-Undeca-4,6,9-trienoyl-CoA)

3D Structure for HMDB0300995 ((4E,6E)-Undeca-4,6,9-trienoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra