MiMeDB: Showing metabocard for Arachidonyl-CoA (MMDBc0048693)

Microbial

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:07:07 UTC

Update Date

2025-01-15 20:59:14 UTC

Metabolite ID

MMDBc0048693

Metabolite Identification

Common Name

Arachidonyl-CoA

Description

Arachidonyl-CoA is an intermediate in Biosynthesis of unsaturated fatty acids. Arachidonyl-CoA is produced from 8,11,14-Eicosatrienoyl-CoA via the enzyme fatty acid desaturase 1 (EC 1.14.19.-). It is then converted to Arachidonic acid via the enzymepalmitoyl-CoA hydrolase (EC 3.1.2.2).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304302200072D          

131133  0  0  1  0            999 V2000
    3.9352    7.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    7.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260    8.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5205    7.5440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186    8.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168    9.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131    7.7728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5419    6.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    8.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6422    8.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234    8.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1637    6.8029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8825    6.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    7.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6910    8.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0873    7.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8891    6.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8799    7.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4164    7.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    8.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    6.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9379    6.1164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6568    5.9385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2670    6.9720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8615    6.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    5.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6542    6.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9287    5.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4421    6.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8523    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6633    7.2783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4580    7.9898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2578    8.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4468    8.1529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6522    7.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4560    8.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8615    9.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2486    9.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4468    9.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8431    8.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2969    7.7702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0413    9.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6357    8.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2078    9.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2302    8.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0229    8.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0321    7.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3066    6.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8200    7.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2394    7.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5167    6.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0413    6.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6715    5.5480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6357    5.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0992    5.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8181    4.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4284    5.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1511    6.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0229    5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8155    5.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8247    4.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0137    4.7207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2191    4.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4192    3.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2302    3.8461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0248    4.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2210    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4100    3.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6154    2.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8155    2.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6265    2.4732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4211    3.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6173    1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8165    2.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4192    1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4182    1.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    8.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370    9.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    9.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    9.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    8.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    9.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    8.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    9.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   10.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    8.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    7.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    7.4880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586    8.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    7.6973    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    7.1252    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7921    8.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    7.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    7.3010    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155    6.5001    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2119    8.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    7.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    6.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    6.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    6.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    7.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2933    7.8082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0969    7.6211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6476    8.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690    7.9798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    9.1446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    9.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997   10.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720   10.8891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   10.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438   10.8418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    9.6287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   10.9365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   11.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   10.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    7.0073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5619    6.1853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559    6.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711    6.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    6.5714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8501    7.3943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    5.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    5.2859    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983    4.8234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9526    4.6028    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8777    5.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 37 38  1  0  0  0  0
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  3 78  1  0  0  0  0
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 99100  1  0  0  0  0
 99101  1  0  0  0  0
102 99  1  6  0  0  0
102103  1  1  0  0  0
102104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  1  0  0  0
105107  1  6  0  0  0
107108  1  0  0  0  0
108109  1  0  0  0  0
108110  2  0  0  0  0
110111  1  0  0  0  0
111112  2  0  0  0  0
112113  1  0  0  0  0
113114  2  0  0  0  0
114115  1  0  0  0  0
114116  1  0  0  0  0
116117  2  0  0  0  0
107117  1  0  0  0  0
111117  1  0  0  0  0
112118  1  0  0  0  0
118119  1  0  0  0  0
118120  1  0  0  0  0
105121  1  0  0  0  0
121122  1  6  0  0  0
121123  1  1  0  0  0
123124  1  0  0  0  0
121125  1  0  0  0  0
102125  1  0  0  0  0
125126  1  6  0  0  0
125127  1  6  0  0  0
127128  1  0  0  0  0
128129  1  0  0  0  0
128130  1  0  0  0  0
128131  2  0  0  0  0
M  CHG  4  92  -1  96  -1 129  -1 130  -1
M  END


  Mrv1652304302200072D          

131133  0  0  1  0            999 V2000
    3.9352    7.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    7.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260    8.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5205    7.5440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186    8.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168    9.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131    7.7728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5419    6.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    8.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6422    8.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234    8.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8825    6.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5167    6.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4100    3.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8155    2.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6265    2.4732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6173    1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8165    2.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4192    1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4182    1.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    8.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370    9.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    9.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    9.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    8.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    9.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    8.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    9.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   10.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    8.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    7.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 99100  1  0  0  0  0
 99101  1  0  0  0  0
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118120  1  0  0  0  0
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128129  1  0  0  0  0
128130  1  0  0  0  0
128131  2  0  0  0  0
M  CHG  4  92  -1  96  -1 129  -1 130  -1
M  END
> <DATABASE_ID>
MMDBc0048693

> <DATABASE_NAME>
MIME

> <SMILES>
[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP([O-])(=O)OP([O-])(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C(N=C([H])N=C23)N([H])[H])[C@]([H])(O[H])[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1

> <INCHI_KEY>
JDEPVTUUCBFJIW-YQVDHACTSA-J

> <FORMULA>
C41H62N7O17P3S

> <MOLECULAR_WEIGHT>
1049.96

> <EXACT_MASS>
1049.315770052

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
102.44370123980913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-3-{[2-({2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
0.9288974121853729

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398224

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
374.95

> <JCHEM_REFRACTIVITY>
255.0315000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-3-{[2-({2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-APR-22         0                                  
HETATM    1  H   UNK     0       7.346  13.228   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0       8.825  13.655   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.195  15.150   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0      10.305  14.082   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      10.675  15.577   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.045  17.072   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      11.784  14.509   0.000  0.00  0.00           N+0
HETATM    8  H   UNK     0      12.212  13.030   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0      13.264  14.936   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      14.265  16.106   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0      12.924  16.438   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      14.374  13.869   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      13.372  12.699   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      14.714  12.367   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      15.853  14.296   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.223  15.791   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      16.963  13.228   0.000  0.00  0.00           N+0
HETATM   18  H   UNK     0      16.593  11.733   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      18.443  13.655   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      19.444  14.825   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      18.102  15.157   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      19.552  12.587   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      18.551  11.417   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      19.893  11.085   0.000  0.00  0.00           H+0
HETATM   25  S   UNK     0      21.032  13.014   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      22.142  11.947   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.772  10.452   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      23.621  12.374   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      24.134  10.921   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      25.092  11.917   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      23.991  13.869   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      25.505  13.586   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      25.122  14.914   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0      22.881  14.936   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      21.367  15.219   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      21.751  13.891   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      23.251  16.431   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      22.142  17.499   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      24.731  16.858   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      25.101  18.353   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0      25.840  15.791   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      26.687  14.504   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      26.210  17.286   0.000  0.00  0.00           H+0
HETATM   44  C   UNK     0      27.320  16.218   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0      28.388  17.327   0.000  0.00  0.00           H+0
HETATM   46  C   UNK     0      28.430  15.150   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0      29.909  15.577   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0      28.060  13.655   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0      28.572  12.203   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      29.531  13.199   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0      26.580  13.228   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0      25.231  12.485   0.000  0.00  0.00           H+0
HETATM   53  C   UNK     0      26.210  11.733   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0      25.520  10.356   0.000  0.00  0.00           H+0
HETATM   55  C   UNK     0      27.320  10.665   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0      26.319   9.495   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      27.660   9.163   0.000  0.00  0.00           H+0
HETATM   58  C   UNK     0      28.800  11.092   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0      30.149  11.835   0.000  0.00  0.00           H+0
HETATM   60  C   UNK     0      29.909  10.024   0.000  0.00  0.00           C+0
HETATM   61  H   UNK     0      31.389  10.452   0.000  0.00  0.00           H+0
HETATM   62  C   UNK     0      29.539   8.530   0.000  0.00  0.00           C+0
HETATM   63  H   UNK     0      28.026   8.812   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      28.409   7.484   0.000  0.00  0.00           H+0
HETATM   65  C   UNK     0      30.649   7.462   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0      32.163   7.179   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      31.780   8.507   0.000  0.00  0.00           H+0
HETATM   68  C   UNK     0      30.279   5.967   0.000  0.00  0.00           C+0
HETATM   69  H   UNK     0      28.765   6.249   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      29.149   4.921   0.000  0.00  0.00           H+0
HETATM   71  C   UNK     0      31.389   4.899   0.000  0.00  0.00           C+0
HETATM   72  H   UNK     0      32.903   4.617   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      32.519   5.945   0.000  0.00  0.00           H+0
HETATM   74  C   UNK     0      31.019   3.404   0.000  0.00  0.00           C+0
HETATM   75  H   UNK     0      29.524   3.774   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      30.649   1.909   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      32.514   3.034   0.000  0.00  0.00           H+0
HETATM   78  C   UNK     0       8.085  16.218   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       6.976  17.286   0.000  0.00  0.00           C+0
HETATM   80  H   UNK     0       8.044  18.395   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.866  18.353   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.908  16.176   0.000  0.00  0.00           H+0
HETATM   83  C   UNK     0       9.153  17.327   0.000  0.00  0.00           C+0
HETATM   84  H   UNK     0       9.770  15.916   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.693  17.357   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.715  18.761   0.000  0.00  0.00           H+0
HETATM   87  C   UNK     0       7.018  15.108   0.000  0.00  0.00           C+0
HETATM   88  H   UNK     0       6.735  13.594   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.063  13.978   0.000  0.00  0.00           H+0
HETATM   90  O   UNK     0       5.523  15.478   0.000  0.00  0.00           O+0
HETATM   91  P   UNK     0       4.455  14.368   0.000  0.00  0.00           P+0
HETATM   92  O   UNK     0       5.565  13.300   0.000  0.00  0.00           O-1
HETATM   93  O   UNK     0       3.345  15.436   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       3.387  13.259   0.000  0.00  0.00           O+0
HETATM   95  P   UNK     0       1.892  13.628   0.000  0.00  0.00           P+0
HETATM   96  O   UNK     0       1.522  12.134   0.000  0.00  0.00           O-1
HETATM   97  O   UNK     0       2.262  15.123   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0       0.397  13.998   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      -0.670  12.889   0.000  0.00  0.00           C+0
HETATM  100  H   UNK     0      -0.953  11.375   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.375  11.758   0.000  0.00  0.00           H+0
HETATM  102  C   UNK     0      -2.165  13.259   0.000  0.00  0.00           C+0
HETATM  103  H   UNK     0      -1.816  11.759   0.000  0.00  0.00           H+0
HETATM  104  O   UNK     0      -2.745  14.685   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0      -4.281  14.575   0.000  0.00  0.00           C+0
HETATM  106  H   UNK     0      -5.781  14.226   0.000  0.00  0.00           H+0
HETATM  107  N   UNK     0      -5.273  15.753   0.000  0.00  0.00           N+0
HETATM  108  C   UNK     0      -6.809  15.643   0.000  0.00  0.00           C+0
HETATM  109  H   UNK     0      -8.155  14.896   0.000  0.00  0.00           H+0
HETATM  110  N   UNK     0      -7.388  17.070   0.000  0.00  0.00           N+0
HETATM  111  C   UNK     0      -6.210  18.062   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      -6.159  19.601   0.000  0.00  0.00           C+0
HETATM  113  N   UNK     0      -4.801  20.326   0.000  0.00  0.00           N+0
HETATM  114  C   UNK     0      -3.494  19.513   0.000  0.00  0.00           C+0
HETATM  115  H   UNK     0      -2.135  20.238   0.000  0.00  0.00           H+0
HETATM  116  N   UNK     0      -3.545  17.973   0.000  0.00  0.00           N+0
HETATM  117  C   UNK     0      -4.903  17.248   0.000  0.00  0.00           C+0
HETATM  118  N   UNK     0      -7.467  20.415   0.000  0.00  0.00           N+0
HETATM  119  H   UNK     0      -7.416  21.954   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.825  19.689   0.000  0.00  0.00           H+0
HETATM  121  C   UNK     0      -4.651  13.080   0.000  0.00  0.00           C+0
HETATM  122  H   UNK     0      -4.782  11.546   0.000  0.00  0.00           H+0
HETATM  123  O   UNK     0      -6.078  12.501   0.000  0.00  0.00           O+0
HETATM  124  H   UNK     0      -7.599  12.264   0.000  0.00  0.00           H+0
HETATM  125  C   UNK     0      -3.343  12.267   0.000  0.00  0.00           C+0
HETATM  126  H   UNK     0      -3.454  13.803   0.000  0.00  0.00           H+0
HETATM  127  O   UNK     0      -3.233  10.730   0.000  0.00  0.00           O+0
HETATM  128  P   UNK     0      -4.508   9.867   0.000  0.00  0.00           P+0
HETATM  129  O   UNK     0      -5.784   9.004   0.000  0.00  0.00           O-1
HETATM  130  O   UNK     0      -3.645   8.592   0.000  0.00  0.00           O-1
HETATM  131  O   UNK     0      -5.372  11.142   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   78                                             
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64   65                                             
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   62   66   67   68                                             
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   65   69   70   71                                             
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   68   72   73   74                                             
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   71   75   76   77                                             
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   74                                                            
CONECT   78    3   79   83   87                                             
CONECT   79   78   80   81   82                                             
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   79                                                            
CONECT   83   78   84   85   86                                             
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   83                                                            
CONECT   87   78   88   89   90                                             
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90   87   91                                                       
CONECT   91   90   92   93   94                                             
CONECT   92   91                                                            
CONECT   93   91                                                            
CONECT   94   91   95                                                       
CONECT   95   94   96   97   98                                             
CONECT   96   95                                                            
CONECT   97   95                                                            
CONECT   98   95   99                                                       
CONECT   99   98  100  101  102                                             
CONECT  100   99                                                            
CONECT  101   99                                                            
CONECT  102   99  103  104  125                                             
CONECT  103  102                                                            
CONECT  104  102  105                                                       
CONECT  105  104  106  107  121                                             
CONECT  106  105                                                            
CONECT  107  105  108  117                                                  
CONECT  108  107  109  110                                                  
CONECT  109  108                                                            
CONECT  110  108  111                                                       
CONECT  111  110  112  117                                                  
CONECT  112  111  113  118                                                  
CONECT  113  112  114                                                       
CONECT  114  113  115  116                                                  
CONECT  115  114                                                            
CONECT  116  114  117                                                       
CONECT  117  116  107  111                                                  
CONECT  118  112  119  120                                                  
CONECT  119  118                                                            
CONECT  120  118                                                            
CONECT  121  105  122  123  125                                             
CONECT  122  121                                                            
CONECT  123  121  124                                                       
CONECT  124  123                                                            
CONECT  125  121  102  126  127                                             
CONECT  126  125                                                            
CONECT  127  125  128                                                       
CONECT  128  127  129  130  131                                             
CONECT  129  128                                                            
CONECT  130  128                                                            
CONECT  131  128                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  266    0
END

Synonyms

Value	Source
(5Z,8Z,11Z,14Z)-5,8,11,14-Eicosatetraenoyl-CoA(4-)	ChEBI
(5Z,8Z,11Z,14Z)-Eicosatetraenoyl-CoA	ChEBI
Arachidonoyl-coenzyme A(4-)	ChEBI
Arachidonyl-coenzyme A(4-)	ChEBI
C20:4-CoA(4-)	ChEBI
cis-Delta(5,8,11,14)-Eicosatetraenoyl-CoA(4-)	ChEBI
cis-Delta(5,8,11,14)-Eicosatetraenoyl-coenzyme A(4-)	ChEBI
cis-Δ(5,8,11,14)-eicosatetraenoyl-CoA(4-)	Generator
cis-Δ(5,8,11,14)-eicosatetraenoyl-coenzyme A(4-)	Generator

Molecular Formula

C₄₁H₆₂N₇O₁₇P₃S

Average Mass

1049.96

Monoisotopic Mass

1049.315770052

IUPAC Name

(3R)-3-hydroxy-3-{[2-({2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate

Traditional Name

(3R)-3-hydroxy-3-{[2-({2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate

CAS Registry Number

17046-56-9

SMILES

[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP([O-])(=O)OP([O-])(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C(N=C([H])N=C23)N([H])[H])[C@]([H])(O[H])[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1

InChI Key

JDEPVTUUCBFJIW-YQVDHACTSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

polyunsaturated fatty acyl-CoA(4-) (CHEBI:57368 )
(11Z)-Delta(11)-fatty acyl-CoA(4-) (CHEBI:57368 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	4.08	ALOGPS
logP	0.93	ChemAxon
logS	-3.6	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	5	ChemAxon
Polar Surface Area	374.95 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	255.03 m³·mol⁻¹	ChemAxon
Polarizability	102.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	102.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	72.7
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	1013.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	899.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	1152.9
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	159.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	5165.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	165.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	466.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	795.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	57.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	182.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	279.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	10.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	215.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	325.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	617.5
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	2492.5
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	2176.3

Retention Indices

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria
Peroxisome

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0038700	Arachidonic acid	Arachidonyl-CoA	Long-chain-fatty-acid--CoA ligase 1	Hydrolysis; Ligation	RHEA	34755880
MMDBr0038835	Arachidonyl-CoA	(5Z,8Z,11Z,14Z)-eicosatetraenoic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites
Bacteria/Eubacteria	Actinobacteria	1	Human
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces
Bacteria	Proteobacteria	1	Human ; Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26330741

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25243941

PDB ID

Not Available

ChEBI ID

57368

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Finocchiaro G, Taroni F, Rocchi M, Martin AL, Colombo I, Tarelli GT, DiDonato S: cDNA cloning, sequence analysis, and chromosomal localization of the gene for human carnitine palmitoyltransferase. Proc Natl Acad Sci U S A. 1991 Jan 15;88(2):661-5. doi: 10.1073/pnas.88.2.661. [PubMed:1988962 ]
Ghosh B, Barbosa E, Singh I: Molecular cloning and sequencing of human palmitoyl-CoA ligase and its tissue specific expression. Mol Cell Biochem. 1995 Oct 4;151(1):77-81. doi: 10.1007/BF01076899. [PubMed:8584017 ]
Leonard AE, Bobik EG, Dorado J, Kroeger PE, Chuang LT, Thurmond JM, Parker-Barnes JM, Das T, Huang YS, Mukerji P: Cloning of a human cDNA encoding a novel enzyme involved in the elongation of long-chain polyunsaturated fatty acids. Biochem J. 2000 Sep 15;350 Pt 3:765-70. [PubMed:10970790 ]
Mashek DG, Bornfeldt KE, Coleman RA, Berger J, Bernlohr DA, Black P, DiRusso CC, Farber SA, Guo W, Hashimoto N, Khodiyar V, Kuypers FA, Maltais LJ, Nebert DW, Renieri A, Schaffer JE, Stahl A, Watkins PA, Vasiliou V, Yamamoto TT: Revised nomenclature for the mammalian long-chain acyl-CoA synthetase gene family. J Lipid Res. 2004 Oct;45(10):1958-61. doi: 10.1194/jlr.E400002-JLR200. Epub 2004 Aug 1. [PubMed:15292367 ]
Tabak HF, van der Zand A, Braakman I: Peroxisomes: minted by the ER. Curr Opin Cell Biol. 2008 Aug;20(4):393-400. doi: 10.1016/j.ceb.2008.05.008. Epub 2008 Jul 9. [PubMed:18619829 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Arachidonyl-CoA (MMDBc0048693)

MOL for #<Metabolite:0x00007f2df57e1f10>

3D MOL for #<Metabolite:0x00007f2df57e1f10>

3D SDF for #<Metabolite:0x00007f2df57e1f10>

3D-SDF for #<Metabolite:0x00007f2df57e1f10>

PDB for #<Metabolite:0x00007f2df57e1f10>

3D PDB for #<Metabolite:0x00007f2df57e1f10>

SMILES for #<Metabolite:0x00007f2df57e1f10>

INCHI for #<Metabolite:0x00007f2df57e1f10>

Structure for #<Metabolite:0x00007f2df57e1f10>

3D Structure for #<Metabolite:0x00007f2df57e1f10>