Hmdb loader

Showing metabocard for Octanoyl-CoA (HMDB0001070)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (112)transporters (1) Show 113 proteinsXML
enzymes (112)transporters (1) Show 113 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:08 UTC
HMDB IDHMDB0001070
Secondary Accession Numbers
  • HMDB0006257
  • HMDB01070
  • HMDB06257
Metabolite Identification
Common NameOctanoyl-CoA
DescriptionOctanoyl-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
Data?1582752174
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001070 (Octanoyl-CoA)


  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
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 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
Download

3D MOL for HMDB0001070 (Octanoyl-CoA)

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
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 17 18  1  0
 18 19  1  0
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 39 50  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
Download

3D SDF for HMDB0001070 (Octanoyl-CoA)


  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

$$$$
Download

3D-SDF for HMDB0001070 (Octanoyl-CoA)

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
 28 31  1  0
 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
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  5 67  1  0
  5 68  1  0
  6 69  1  0
  6 70  1  0
  7 71  1  0
  7 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  0
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 18 82  1  0
 21 83  1  0
 22 84  1  0
 24 85  1  0
 24 86  1  0
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 25 88  1  0
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 25 90  1  0
 26 91  1  0
 26 92  1  0
 30 93  1  0
 34 94  1  0
 36 95  1  0
 36 96  1  0
 37 97  1  0
 39 98  1  0
 41 99  1  0
 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
Download

PDB for HMDB0001070 (Octanoyl-CoA)

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
Download

3D PDB for HMDB0001070 (Octanoyl-CoA)

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
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SMILES for HMDB0001070 (Octanoyl-CoA)

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
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INCHI for HMDB0001070 (Octanoyl-CoA)

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)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Capryloyl-CoAHMDB
Capryloyl-coenzyme AHMDB
Octanoyl-coenzyme AHMDB
Chemical FormulaC29H50N7O17P3S
Average Molecular Weight893.73
Monoisotopic Molecular Weight893.219673435
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 Nameoctanoyl-coenzyme A
CAS Registry Number1264-52-4
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 KeyKQMZYOXOBSXMII-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent2,3,4-saturated fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Pyrimidine
  • Alkyl phosphate
  • Fatty amide
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg268.72330932474
[M-H]-Not Available268.723http://allccs.zhulab.cn/database/detail?ID=AllCCS00000234
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.47 g/LALOGPS
logP0.45ALOGPS
logP-3ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity199.84 m³·mol⁻¹ChemAxon
Polarizability83.59 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+294.35931661259
DarkChem[M-H]-274.66831661259
AllCCS[M+H]+267.11632859911
AllCCS[M-H]-266.1632859911
DeepCCS[M-2H]-238.07330932474
DeepCCS[M+Na]+212.26730932474
AllCCS[M+H]+267.132859911
AllCCS[M+H-H2O]+267.632859911
AllCCS[M+NH4]+266.632859911
AllCCS[M+Na]+266.432859911
AllCCS[M-H]-266.232859911
AllCCS[M+Na-2H]-271.132859911
AllCCS[M+HCOO]-276.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.55 minutes32390414
Predicted by Siyang on May 30, 202211.1635 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20229.22 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid453.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1804.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid147.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid130.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid160.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid111.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid409.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid517.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)954.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid749.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid461.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid746.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid274.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid248.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate395.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA215.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water270.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Octanoyl-CoACCCCCCCC(=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=C125887.7Standard polar33892256
Octanoyl-CoACCCCCCCC(=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=C124889.8Standard non polar33892256
Octanoyl-CoACCCCCCCC(=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=C126694.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanoyl-CoA 10V, Positive-QTOFsplash10-000i-1912000220-9b11519b56edd2ee2e362015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanoyl-CoA 20V, Positive-QTOFsplash10-000i-0933000000-e284a1608276fcd6d82a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanoyl-CoA 40V, Positive-QTOFsplash10-000i-1920000000-55d461927db02990f66b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanoyl-CoA 10V, Negative-QTOFsplash10-0059-3911030340-f67f4b81132c4f9643142015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanoyl-CoA 20V, Negative-QTOFsplash10-003r-2911010010-808f2ca30f372f07c2572015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanoyl-CoA 40V, Negative-QTOFsplash10-057i-6900100000-fa25044ba9d73d317f9e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanoyl-CoA 10V, Positive-QTOFsplash10-0006-0000000090-f44680cdef99cbcf2e1a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanoyl-CoA 20V, Positive-QTOFsplash10-004l-0010100890-e02b1335b66645baa7792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanoyl-CoA 40V, Positive-QTOFsplash10-000i-0119000000-ddc6371111371aea35ac2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanoyl-CoA 10V, Negative-QTOFsplash10-0006-0000000090-b13a15ce3a6a0b95fb752021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanoyl-CoA 20V, Negative-QTOFsplash10-0096-5100302590-b8c368142a42ee60f3a42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanoyl-CoA 40V, Negative-QTOFsplash10-00p3-6105712940-045236c3e4d4e3a8e5d12021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue Locations
  • Fibroblasts
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022409
KNApSAcK IDNot Available
Chemspider ID371
KEGG Compound IDC01944
BioCyc IDNot Available
BiGG ID38747
Wikipedia LinkOctanoyl-CoA
METLIN ID5982
PubChem Compound380
PDB IDNot Available
ChEBI ID15533
Food Biomarker OntologyNot Available
VMH IDOCCOA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceMilne, K. G.; Mehlert, A.; Ferguson, M. A. J. The use of Pseudomonas acyl-CoA synthetase to form acyl-CoAs from dicarboxylic fatty acids. Biochimica et Biophysica Acta, Molecular and Cell Biology of Lipids (2001), 1531(1-2), 1-3.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Partanen ST, Novikov DK, Popov AN, Mursula AM, Hiltunen JK, Wierenga RK: The 1.3 A crystal structure of human mitochondrial Delta3-Delta2-enoyl-CoA isomerase shows a novel mode of binding for the fatty acyl group. J Mol Biol. 2004 Sep 24;342(4):1197-208. [PubMed:15351645 ]
  2. Schowalter DB, Matern D, Vockley J: In vitro correction of medium chain acyl CoA dehydrogenase deficiency with a recombinant adenoviral vector. Mol Genet Metab. 2005 Jun;85(2):88-95. Epub 2005 Mar 19. [PubMed:15896652 ]
  3. Gargus JJ, Boyle K, Bocian M, Roe DS, Vianey-Saban C, Roe CR: Respiratory complex II defect in siblings associated with a symptomatic secondary block in fatty acid oxidation. J Inherit Metab Dis. 2003;26(7):659-70. [PubMed:14707514 ]
  4. Parker AR: Binding of the human "electron transferring flavoprotein" (ETF) to the medium chain acyl-CoA dehydrogenase (MCAD) involves an arginine and histidine residue. J Enzyme Inhib Med Chem. 2003 Oct;18(5):453-62. [PubMed:14692513 ]

Only showing the first 10 proteins. There are 113 proteins in total.

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Enzymes

Enzyme Details
1. 3-ketoacyl-CoA thiolase, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Abolishes BNIP3-mediated apoptosis and mitochondrial damage.
Gene Name:
ACAA2
Uniprot ID:
P42765
Molecular weight:
41923.82
Reactions
Octanoyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxodecanoyl-CoAdetails
Enzyme Details
2. 3-ketoacyl-CoA thiolase, peroxisomal
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
ACAA1
Uniprot ID:
P09110
Molecular weight:
34664.46
Reactions
Octanoyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxodecanoyl-CoAdetails
Enzyme Details
3. Trifunctional enzyme subunit beta, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
HADHB
Uniprot ID:
P55084
Molecular weight:
51293.955
Reactions
Octanoyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxodecanoyl-CoAdetails
Enzyme Details
4. Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Plays a role in valine and pyrimidine metabolism. Binds fatty acyl-CoA.
Gene Name:
ALDH6A1
Uniprot ID:
Q02252
Molecular weight:
57839.31
Enzyme Details
5. Long-chain specific acyl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Not Available
Gene Name:
ACADL
Uniprot ID:
P28330
Molecular weight:
47655.275
Reactions
Octanoyl-CoA + FAD → (2E)-Octenoyl-CoA + FADHdetails
Enzyme Details
6. Short-chain specific acyl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Not Available
Gene Name:
ACADS
Uniprot ID:
P16219
Molecular weight:
44296.705
Enzyme Details
7. Medium-chain specific acyl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
This enzyme is specific for acyl chain lengths of 4 to 16.
Gene Name:
ACADM
Uniprot ID:
P11310
Molecular weight:
46587.98
Reactions
Octanoyl-CoA + FAD → (2E)-Octenoyl-CoA + FADHdetails
Enzyme Details
8. Peroxisomal acyl-coenzyme A oxidase 1
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 is active against a much broader range of substrates and shows activity towards very long-chain acyl-CoAs. Isoform 2 is twice as active as isoform 1 against 16-hydroxy-palmitoyl-CoA and is 25% more active against 1,16-hexadecanodioyl-CoA.
Gene Name:
ACOX1
Uniprot ID:
Q15067
Molecular weight:
70135.205
Reactions
Octanoyl-CoA + FAD → (2E)-Octenoyl-CoA + FADHdetails
Enzyme Details
9. Peroxisomal acyl-coenzyme A oxidase 2
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Oxidizes the CoA esters of the bile acid intermediates di- and tri-hydroxycholestanoic acids.
Gene Name:
ACOX2
Uniprot ID:
Q99424
Molecular weight:
76826.14
Enzyme Details
10. Isovaleryl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Not Available
Gene Name:
IVD
Uniprot ID:
P26440
Molecular weight:
43055.325

Transporters

Enzyme Details
1. Long-chain fatty acid transport protein 1
General function:
Lipid transport and metabolism
Specific function:
Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:
SLC27A1
Uniprot ID:
Q6PCB7
Molecular weight:
71107.5

Only showing the first 10 proteins. There are 113 proteins in total.

Show all enzymes and transporters