Human Metabolome Database: Showing metabocard for Octanoyl-CoA (HMDB0001070)

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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (112)transporters (1) Show 113 proteins XML

enzymes (112)transporters (1) Show 113 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:08 UTC

HMDB ID

HMDB0001070

Secondary Accession Numbers

HMDB0006257
HMDB01070
HMDB06257

Metabolite Identification

Common Name

Octanoyl-CoA

Description

Octanoyl-CoA is a substrate for Trifunctional enzyme beta subunit (mitochondrial), Acyl-coenzyme A oxidase 1 (peroxisomal), 3-ketoacyl-CoA thiolase (mitochondrial), 3-ketoacyl-CoA thiolase (peroxisomal), Nuclear receptor-binding factor 1, Acyl-CoA dehydrogenase (long-chain specific, mitochondrial), Acyl-coenzyme A oxidase 3 (peroxisomal), HPDHase, Acyl-CoA dehydrogenase (medium-chain specific, mitochondrial), Acyl-coenzyme A oxidase 2 (peroxisomal) and Peroxisomal carnitine O-octanoyltransferase.

Structure

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


  Mrv1652307191923392D          

 57 59  0  0  0  0            999 V2000
   31.4458  -20.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1686  -19.9812    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.7430  -21.0039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.1643  -20.8571    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6518  -22.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6155  -20.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5580  -22.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0746  -21.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217  -19.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5564  -19.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4112  -20.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7807  -20.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9175  -21.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2267  -21.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2592  -20.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1768  -22.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5012  -20.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8274  -21.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6754  -20.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5182  -19.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2838  -21.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6105  -23.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6105  -24.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1153  -23.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4008  -24.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1153  -25.8114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5134  -21.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3561  -20.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8690  -21.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3830  -22.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6532  -21.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8667  -22.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3215  -21.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8298  -23.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0919  -24.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8298  -24.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3388  -21.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1153  -24.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0919  -21.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5857  -20.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6757  -20.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0019  -21.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4008  -23.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7602  -20.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1817  -20.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9347  -21.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0417  -20.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2886  -20.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7100  -19.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6203  -20.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6030  -20.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4631  -20.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8672  -20.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0244  -20.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1314  -19.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1989  -20.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7775  -20.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
 19 44  2  0  0  0  0
 20 51  2  0  0  0  0
 21 56  2  0  0  0  0
 22 32  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  2  0  0  0  0
 24 43  1  0  0  0  0
 25 38  1  0  0  0  0
 25 43  2  0  0  0  0
 26 38  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 51  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 36  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  END

HMDB0001070
     RDKit          3D
Octanoyl-CoA
107109  0  0  0  0  0  0  0  0999 V2000
   11.3552   -0.2986   -1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637    0.6132   -2.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3075    0.9484   -2.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9438    1.6626   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    1.0339    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203   -0.0059    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -1.2803    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9885   -1.2360   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -0.1990   -1.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -2.6965   -2.1534 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -2.4653   -3.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -2.2084   -3.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -3.3295   -2.3101 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -3.3997   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -2.4129   -2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -4.5578   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -4.6430   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -3.8667    1.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -2.4969    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -1.6794    0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -1.9668    2.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -3.0611    3.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.8198    2.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -1.1012    2.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -0.6451    4.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    0.4992    2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    0.5935    1.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    2.0814    0.6041 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0726    3.1527    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    2.2529   -1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    2.2618    1.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    1.5561   -0.0329 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6255    2.4479   -1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.0110   -0.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    1.3749    0.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8237    0.8583   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    0.6736    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6639    1.8999    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138    1.6347    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6905    2.8840    1.3648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0923    4.0505    1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0020    5.0411    1.7467 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1934    4.5527    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4611    5.0544    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6932    6.4470    1.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4718    4.2471    0.8428 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2348    2.9253    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9995    2.4340    0.7796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9862    3.2018    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5028    0.7385    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0530   -0.4096    0.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2163    0.3165   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2274   -1.0221   -0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0031   -1.2195   -2.5269 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2306   -1.7061   -3.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7918   -2.3866   -2.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4755    0.2100   -3.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1162   -0.9491   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0187    0.1788   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6562   -0.9734   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790    0.1701   -3.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3609    1.5780   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    0.0692   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    1.6802   -3.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5494    2.6608   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923    2.1355   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1581    0.7436    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821    1.9025    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441   -0.2652    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252    0.5123    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3257   -1.9372    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335   -1.9288   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725   -1.6718   -4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448   -3.4113   -4.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990   -1.2654   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -2.0784   -4.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -4.1225   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -5.4185   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -4.9432   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -5.7671    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -4.4697   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -4.4878    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -1.6700    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -3.4050    3.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -2.1825    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -0.7876    3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -0.5233    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.1637    4.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -0.2806    4.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -1.6105    5.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    1.3367    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.7133    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    2.6616   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -0.6080    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    1.4260   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625   -0.1734   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1787   -0.0162    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9666    1.1075    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496    4.1907    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9876    7.0683    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5570    6.8187    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0918    2.3418    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1417    1.2094   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6245   -0.5921    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0679    0.9187   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638   -2.9391   -3.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8932    0.3451   -4.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
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 32 34  1  0
 32 35  1  0
 35 36  1  0
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 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
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 49 43  1  0
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 11 73  1  0
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 30 93  1  0
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 45100  1  0
 45101  1  0
 47102  1  0
 50103  1  0
 51104  1  0
 52105  1  0
 56106  1  0
 57107  1  0
M  END


  Mrv1652307191923392D          

 57 59  0  0  0  0            999 V2000
   31.4458  -20.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1686  -19.9812    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.7430  -21.0039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.1643  -20.8571    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6518  -22.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6155  -20.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5580  -22.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0746  -21.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217  -19.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5564  -19.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4112  -20.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7807  -20.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9175  -21.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2267  -21.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2592  -20.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1768  -22.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5012  -20.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8274  -21.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6754  -20.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5182  -19.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2838  -21.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6105  -23.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6105  -24.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1153  -23.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4008  -24.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1153  -25.8114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5134  -21.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3561  -20.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8690  -21.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3830  -22.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6532  -21.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8667  -22.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3215  -21.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8298  -23.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0919  -24.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8298  -24.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3388  -21.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1153  -24.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0919  -21.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5857  -20.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6757  -20.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0019  -21.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4008  -23.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7602  -20.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1817  -20.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9347  -21.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0417  -20.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2886  -20.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7100  -19.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6203  -20.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6030  -20.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4631  -20.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8672  -20.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0244  -20.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1314  -19.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1989  -20.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7775  -20.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
 19 44  2  0  0  0  0
 20 51  2  0  0  0  0
 21 56  2  0  0  0  0
 22 32  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  2  0  0  0  0
 24 43  1  0  0  0  0
 25 38  1  0  0  0  0
 25 43  2  0  0  0  0
 26 38  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 51  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 36  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001070

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=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=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)

> <INCHI_KEY>
KQMZYOXOBSXMII-UHFFFAOYSA-N

> <FORMULA>
C29H50N7O17P3S

> <MOLECULAR_WEIGHT>
893.73

> <EXACT_MASS>
893.219673435

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
83.59193792001628

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

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-2.958239941147962

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776185

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398193

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
199.83990000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanoyl-coenzyme A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001070
     RDKit          3D
Octanoyl-CoA
107109  0  0  0  0  0  0  0  0999 V2000
   11.3552   -0.2986   -1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637    0.6132   -2.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3075    0.9484   -2.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9438    1.6626   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    1.0339    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203   -0.0059    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -1.2803    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9885   -1.2360   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -0.1990   -1.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -2.6965   -2.1534 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -2.4653   -3.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -2.2084   -3.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -3.3295   -2.3101 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -3.3997   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -2.4129   -2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -4.5578   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -4.6430   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -3.8667    1.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -2.4969    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -1.6794    0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -1.9668    2.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -3.0611    3.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.8198    2.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -1.1012    2.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -0.6451    4.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    0.4992    2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    0.5935    1.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    2.0814    0.6041 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0726    3.1527    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    2.2529   -1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    2.2618    1.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    1.5561   -0.0329 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6255    2.4479   -1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.0110   -0.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    1.3749    0.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8237    0.8583   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    0.6736    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6639    1.8999    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138    1.6347    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6905    2.8840    1.3648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0923    4.0505    1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0020    5.0411    1.7467 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1934    4.5527    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4611    5.0544    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6932    6.4470    1.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4718    4.2471    0.8428 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2348    2.9253    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9995    2.4340    0.7796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9862    3.2018    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5028    0.7385    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0530   -0.4096    0.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2163    0.3165   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2274   -1.0221   -0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0031   -1.2195   -2.5269 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2306   -1.7061   -3.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7918   -2.3866   -2.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4755    0.2100   -3.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1162   -0.9491   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0187    0.1788   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6562   -0.9734   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790    0.1701   -3.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3609    1.5780   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8923    2.1355   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8478    1.4260   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9638   -2.9391   -3.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8932    0.3451   -4.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-19         0                                  
HETATM    1  S   UNK     0      58.699 -37.917   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      33.915 -37.298   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      38.720 -39.207   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      41.373 -38.933   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      34.817 -41.925   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      32.882 -38.441   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      30.908 -41.148   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      37.473 -40.110   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      34.947 -36.155   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      32.772 -36.266   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      39.968 -38.304   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      35.057 -38.331   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      42.779 -39.562   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      39.623 -40.455   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      37.817 -37.960   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      46.997 -41.448   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      42.002 -37.527   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      40.744 -40.339   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      47.927 -37.482   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      53.234 -36.933   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      60.263 -40.077   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      32.873 -43.862   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      32.873 -46.341   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      30.082 -43.561   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      28.748 -45.871   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      30.082 -48.181   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      49.492 -39.642   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      54.798 -39.094   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      33.355 -39.906   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.448 -41.150   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.819 -40.385   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.351 -42.398   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.067 -39.482   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.416 -44.331   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.772 -45.101   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.416 -45.871   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      45.432 -39.288   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.082 -46.641   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      46.838 -39.917   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      44.027 -38.659   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      46.061 -37.882   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      44.804 -40.694   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.748 -44.331   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      48.086 -39.014   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      50.739 -38.739   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      52.145 -39.368   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      65.411 -37.997   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      64.005 -37.368   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      66.659 -37.094   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      62.758 -38.271   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      53.392 -38.465   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      68.064 -37.723   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      61.352 -37.642   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      56.046 -38.191   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      69.312 -36.820   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      60.105 -38.546   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      57.451 -38.820   0.000  0.00  0.00           C+0
CONECT    1   56   57                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   15                                             
CONECT    4   11   13   17   18                                             
CONECT    5   31   32                                                       
CONECT    6    2   29                                                       
CONECT    7   30                                                            
CONECT    8    3   33                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   40                                                       
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16   39                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   44                                                            
CONECT   20   51                                                            
CONECT   21   56                                                            
CONECT   22   32   34   35                                                  
CONECT   23   35   36                                                       
CONECT   24   34   43                                                       
CONECT   25   38   43                                                       
CONECT   26   38                                                            
CONECT   27   44   45                                                       
CONECT   28   51   54                                                       
CONECT   29    6   30   31                                                  
CONECT   30    7   29   32                                                  
CONECT   31    5   29   33                                                  
CONECT   32    5   22   30                                                  
CONECT   33    8   31                                                       
CONECT   34   22   24   36                                                  
CONECT   35   22   23                                                       
CONECT   36   23   34   38                                                  
CONECT   37   39   40   41   42                                             
CONECT   38   25   26   36                                                  
CONECT   39   16   37   44                                                  
CONECT   40   13   37                                                       
CONECT   41   37                                                            
CONECT   42   37                                                            
CONECT   43   24   25                                                       
CONECT   44   19   27   39                                                  
CONECT   45   27   46                                                       
CONECT   46   45   51                                                       
CONECT   47   48   49                                                       
CONECT   48   47   50                                                       
CONECT   49   47   52                                                       
CONECT   50   48   53                                                       
CONECT   51   20   28   46                                                  
CONECT   52   49   55                                                       
CONECT   53   50   56                                                       
CONECT   54   28   57                                                       
CONECT   55   52                                                            
CONECT   56    1   21   53                                                  
CONECT   57    1   54                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

COMPND    HMDB0001070
HETATM    1  C1  UNL     1      11.355  -0.299  -1.577  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.764   0.613  -2.566  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.308   0.948  -2.421  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.944   1.663  -1.185  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.071   1.034   0.107  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.220  -0.006   0.631  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.873  -1.280   0.010  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.988  -1.236  -1.177  1.00  0.00           C  
HETATM    9  O1  UNL     1       6.432  -0.199  -1.467  1.00  0.00           O  
HETATM   10  S1  UNL     1       6.758  -2.697  -2.153  1.00  0.00           S  
HETATM   11  C9  UNL     1       5.636  -2.465  -3.533  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.192  -2.208  -3.086  1.00  0.00           C  
HETATM   13  N1  UNL     1       3.740  -3.330  -2.310  1.00  0.00           N  
HETATM   14  C11 UNL     1       2.388  -3.400  -1.748  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.698  -2.413  -2.015  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.034  -4.558  -0.982  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.880  -4.643  -0.108  1.00  0.00           C  
HETATM   18  N2  UNL     1       0.784  -3.867   1.055  1.00  0.00           N  
HETATM   19  C14 UNL     1       0.643  -2.497   1.274  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.550  -1.679   0.352  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.598  -1.967   2.692  1.00  0.00           C  
HETATM   22  O4  UNL     1       0.833  -3.061   3.530  1.00  0.00           O  
HETATM   23  C16 UNL     1       1.476  -0.820   2.972  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.942  -1.101   2.665  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.420  -0.645   4.556  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.005   0.499   2.473  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.838   0.593   1.131  1.00  0.00           O  
HETATM   28  P1  UNL     1       0.289   2.081   0.604  1.00  0.00           P  
HETATM   29  O6  UNL     1       1.073   3.153   1.341  1.00  0.00           O  
HETATM   30  O7  UNL     1       0.409   2.253  -1.057  1.00  0.00           O  
HETATM   31  O8  UNL     1      -1.335   2.262   1.052  1.00  0.00           O  
HETATM   32  P2  UNL     1      -2.397   1.556  -0.033  1.00  0.00           P  
HETATM   33  O9  UNL     1      -2.625   2.448  -1.246  1.00  0.00           O  
HETATM   34  O10 UNL     1      -1.904   0.011  -0.517  1.00  0.00           O  
HETATM   35  O11 UNL     1      -3.902   1.375   0.741  1.00  0.00           O  
HETATM   36  C20 UNL     1      -4.824   0.858  -0.163  1.00  0.00           C  
HETATM   37  C21 UNL     1      -6.169   0.674   0.463  1.00  0.00           C  
HETATM   38  O12 UNL     1      -6.664   1.900   0.927  1.00  0.00           O  
HETATM   39  C22 UNL     1      -8.014   1.635   1.252  1.00  0.00           C  
HETATM   40  N3  UNL     1      -8.691   2.884   1.365  1.00  0.00           N  
HETATM   41  C23 UNL     1      -8.092   4.050   1.735  1.00  0.00           C  
HETATM   42  N4  UNL     1      -9.002   5.041   1.747  1.00  0.00           N  
HETATM   43  C24 UNL     1     -10.193   4.553   1.391  1.00  0.00           C  
HETATM   44  C25 UNL     1     -11.461   5.054   1.226  1.00  0.00           C  
HETATM   45  N5  UNL     1     -11.693   6.447   1.466  1.00  0.00           N  
HETATM   46  N6  UNL     1     -12.472   4.247   0.843  1.00  0.00           N  
HETATM   47  C26 UNL     1     -12.235   2.925   0.619  1.00  0.00           C  
HETATM   48  N7  UNL     1     -10.999   2.434   0.780  1.00  0.00           N  
HETATM   49  C27 UNL     1      -9.986   3.202   1.155  1.00  0.00           C  
HETATM   50  C28 UNL     1      -8.503   0.738   0.154  1.00  0.00           C  
HETATM   51  O13 UNL     1      -9.053  -0.410   0.725  1.00  0.00           O  
HETATM   52  C29 UNL     1      -7.216   0.316  -0.571  1.00  0.00           C  
HETATM   53  O14 UNL     1      -7.227  -1.022  -0.872  1.00  0.00           O  
HETATM   54  P3  UNL     1      -7.003  -1.219  -2.527  1.00  0.00           P  
HETATM   55  O15 UNL     1      -8.231  -1.706  -3.238  1.00  0.00           O  
HETATM   56  O16 UNL     1      -5.792  -2.387  -2.757  1.00  0.00           O  
HETATM   57  O17 UNL     1      -6.475   0.210  -3.263  1.00  0.00           O  
HETATM   58  H1  UNL     1      12.116  -0.949  -2.170  1.00  0.00           H  
HETATM   59  H2  UNL     1      12.019   0.179  -0.812  1.00  0.00           H  
HETATM   60  H3  UNL     1      10.656  -0.973  -1.076  1.00  0.00           H  
HETATM   61  H4  UNL     1      10.879   0.170  -3.607  1.00  0.00           H  
HETATM   62  H5  UNL     1      11.361   1.578  -2.563  1.00  0.00           H  
HETATM   63  H6  UNL     1       8.722   0.069  -2.705  1.00  0.00           H  
HETATM   64  H7  UNL     1       9.053   1.680  -3.302  1.00  0.00           H  
HETATM   65  H8  UNL     1       9.549   2.661  -1.133  1.00  0.00           H  
HETATM   66  H9  UNL     1       7.892   2.135  -1.322  1.00  0.00           H  
HETATM   67  H10 UNL     1      10.158   0.744   0.362  1.00  0.00           H  
HETATM   68  H11 UNL     1       8.982   1.902   0.925  1.00  0.00           H  
HETATM   69  H12 UNL     1       8.644  -0.265   1.682  1.00  0.00           H  
HETATM   70  H13 UNL     1       7.225   0.512   0.985  1.00  0.00           H  
HETATM   71  H14 UNL     1       7.326  -1.937   0.784  1.00  0.00           H  
HETATM   72  H15 UNL     1       8.734  -1.929  -0.272  1.00  0.00           H  
HETATM   73  H16 UNL     1       5.973  -1.672  -4.228  1.00  0.00           H  
HETATM   74  H17 UNL     1       5.645  -3.411  -4.127  1.00  0.00           H  
HETATM   75  H18 UNL     1       4.199  -1.265  -2.487  1.00  0.00           H  
HETATM   76  H19 UNL     1       3.595  -2.078  -4.003  1.00  0.00           H  
HETATM   77  H20 UNL     1       4.382  -4.123  -2.135  1.00  0.00           H  
HETATM   78  H21 UNL     1       1.900  -5.419  -1.759  1.00  0.00           H  
HETATM   79  H22 UNL     1       2.968  -4.943  -0.396  1.00  0.00           H  
HETATM   80  H23 UNL     1       0.711  -5.767   0.134  1.00  0.00           H  
HETATM   81  H24 UNL     1      -0.064  -4.470  -0.763  1.00  0.00           H  
HETATM   82  H25 UNL     1       0.838  -4.488   1.981  1.00  0.00           H  
HETATM   83  H26 UNL     1      -0.471  -1.670   2.899  1.00  0.00           H  
HETATM   84  H27 UNL     1       0.032  -3.405   3.968  1.00  0.00           H  
HETATM   85  H28 UNL     1       3.061  -2.182   2.470  1.00  0.00           H  
HETATM   86  H29 UNL     1       3.585  -0.788   3.498  1.00  0.00           H  
HETATM   87  H30 UNL     1       3.163  -0.523   1.740  1.00  0.00           H  
HETATM   88  H31 UNL     1       2.127   0.164   4.784  1.00  0.00           H  
HETATM   89  H32 UNL     1       0.395  -0.281   4.727  1.00  0.00           H  
HETATM   90  H33 UNL     1       1.639  -1.611   5.020  1.00  0.00           H  
HETATM   91  H34 UNL     1       1.672   1.337   2.859  1.00  0.00           H  
HETATM   92  H35 UNL     1       0.003   0.713   2.961  1.00  0.00           H  
HETATM   93  H36 UNL     1       1.276   2.662  -1.337  1.00  0.00           H  
HETATM   94  H37 UNL     1      -2.095  -0.608   0.246  1.00  0.00           H  
HETATM   95  H38 UNL     1      -4.848   1.426  -1.097  1.00  0.00           H  
HETATM   96  H39 UNL     1      -4.463  -0.173  -0.457  1.00  0.00           H  
HETATM   97  H40 UNL     1      -6.179  -0.016   1.305  1.00  0.00           H  
HETATM   98  H41 UNL     1      -7.967   1.107   2.247  1.00  0.00           H  
HETATM   99  H42 UNL     1      -7.050   4.191   1.986  1.00  0.00           H  
HETATM  100  H43 UNL     1     -11.988   7.068   0.692  1.00  0.00           H  
HETATM  101  H44 UNL     1     -11.557   6.819   2.444  1.00  0.00           H  
HETATM  102  H45 UNL     1     -13.092   2.342   0.315  1.00  0.00           H  
HETATM  103  H46 UNL     1      -9.142   1.209  -0.591  1.00  0.00           H  
HETATM  104  H47 UNL     1      -8.625  -0.592   1.602  1.00  0.00           H  
HETATM  105  H48 UNL     1      -7.068   0.919  -1.473  1.00  0.00           H  
HETATM  106  H49 UNL     1      -5.964  -2.939  -3.554  1.00  0.00           H  
HETATM  107  H50 UNL     1      -6.893   0.345  -4.156  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7   69   70
CONECT    7    8   71   72
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77
CONECT   14   15   15   16
CONECT   16   17   78   79
CONECT   17   18   80   81
CONECT   18   19   82
CONECT   19   20   20   21
CONECT   21   22   23   83
CONECT   22   84
CONECT   23   24   25   26
CONECT   24   85   86   87
CONECT   25   88   89   90
CONECT   26   27   91   92
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   93
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   94
CONECT   35   36
CONECT   36   37   95   96
CONECT   37   38   52   97
CONECT   38   39
CONECT   39   40   50   98
CONECT   40   41   49
CONECT   41   42   42   99
CONECT   42   43
CONECT   43   44   44   49
CONECT   44   45   46
CONECT   45  100  101
CONECT   46   47   47
CONECT   47   48  102
CONECT   48   49   49
CONECT   50   51   52  103
CONECT   51  104
CONECT   52   53  105
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  106
CONECT   57  107
END

HMDB0001070
     RDKit          3D
Octanoyl-CoA
107109  0  0  0  0  0  0  0  0999 V2000
   11.3552   -0.2986   -1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637    0.6132   -2.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3075    0.9484   -2.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9438    1.6626   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    1.0339    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203   -0.0059    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -1.2803    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9885   -1.2360   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -0.1990   -1.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -2.6965   -2.1534 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -2.4653   -3.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -2.2084   -3.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -3.3295   -2.3101 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -3.3997   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -2.4129   -2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -4.5578   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -4.6430   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -3.8667    1.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -2.4969    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -1.6794    0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -1.9668    2.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -3.0611    3.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.8198    2.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -1.1012    2.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -0.6451    4.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    0.4992    2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    0.5935    1.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    2.0814    0.6041 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0726    3.1527    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    2.2529   -1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    2.2618    1.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    1.5561   -0.0329 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6255    2.4479   -1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.0110   -0.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    1.3749    0.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8237    0.8583   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    0.6736    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6639    1.8999    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138    1.6347    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6905    2.8840    1.3648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0923    4.0505    1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0020    5.0411    1.7467 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1934    4.5527    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4611    5.0544    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6932    6.4470    1.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4718    4.2471    0.8428 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2348    2.9253    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9995    2.4340    0.7796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9862    3.2018    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5028    0.7385    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0530   -0.4096    0.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2163    0.3165   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2274   -1.0221   -0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0031   -1.2195   -2.5269 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2306   -1.7061   -3.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7918   -2.3866   -2.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4755    0.2100   -3.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1162   -0.9491   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0187    0.1788   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6562   -0.9734   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790    0.1701   -3.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3609    1.5780   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    0.0692   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    1.6802   -3.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5494    2.6608   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923    2.1355   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1581    0.7436    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821    1.9025    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441   -0.2652    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252    0.5123    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3257   -1.9372    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335   -1.9288   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725   -1.6718   -4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448   -3.4113   -4.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990   -1.2654   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -2.0784   -4.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -4.1225   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -5.4185   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -4.9432   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -5.7671    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -4.4697   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -4.4878    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -1.6700    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -3.4050    3.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -2.1825    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -0.7876    3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -0.5233    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.1637    4.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -0.2806    4.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -1.6105    5.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    1.3367    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.7133    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    2.6616   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -0.6080    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    1.4260   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625   -0.1734   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1787   -0.0162    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9666    1.1075    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496    4.1907    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9876    7.0683    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5570    6.8187    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0918    2.3418    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1417    1.2094   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6245   -0.5921    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0679    0.9187   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638   -2.9391   -3.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8932    0.3451   -4.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
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 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
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 39 40  1  0
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 47 48  1  0
 48 49  2  0
 39 50  1  0
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  1 60  1  0
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 30 93  1  0
 34 94  1  0
 36 95  1  0
 36 96  1  0
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 39 98  1  0
 41 99  1  0
 45100  1  0
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 47102  1  0
 50103  1  0
 51104  1  0
 52105  1  0
 56106  1  0
 57107  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Capryloyl-CoA	HMDB
Capryloyl-coenzyme A	HMDB
Octanoyl-coenzyme A	HMDB

Chemical Formula

C₂₉H₅₀N₇O₁₇P₃S

Average Molecular Weight

893.73

Monoisotopic Molecular Weight

893.219673435

IUPAC Name

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

Traditional Name

octanoyl-coenzyme A

CAS Registry Number

1264-52-4

SMILES

CCCCCCCC(=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=C(N)N=CN=C12

InChI Identifier

InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)

InChI Key

KQMZYOXOBSXMII-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class