Hmdb loader

Showing metabocard for OPC8-CoA (HMDB0011115)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-10-16 22:31:21 UTC
Update Date2022-03-07 02:51:03 UTC
HMDB IDHMDB0011115
Secondary Accession Numbers
  • HMDB11115
Metabolite Identification
Common NameOPC8-CoA
Description(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({8-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid 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 (2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({8-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid is a strong basic compound (based on its pKa).
Structure
Data?1582752869
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011115 (OPC8-CoA)


  Mrv0541 02241201192D          

 69 72  0  0  1  0            999 V2000
   32.6663   -8.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6663   -9.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6082   -7.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5501   -8.0655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5501   -9.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6082   -9.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6318   -7.7294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9926   -8.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6318   -9.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6082   -6.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1774  -11.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9281  -11.6622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.5421  -10.8236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.5528  -10.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5957  -10.7850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.1702  -12.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8838  -12.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5342   -9.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3597   -9.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8058  -12.2453    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.8058  -11.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9096  -12.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4143  -13.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4355   -9.4068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.4355   -8.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4833   -9.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8972   -8.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8759  -10.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2855   -8.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7705   -8.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6272   -7.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0429   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1166   -8.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  3 10  1  0  0  0  0
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 68 69  1  0  0  0  0
M  END
Download

3D MOL for HMDB0011115 (OPC8-CoA)

HMDB0011115
     RDKit          3D
OPC8-CoA
132135  0  0  0  0  0  0  0  0999 V2000
   14.2492   -3.0089   -2.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2641   -1.8845   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1947   -0.9303   -1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2054   -0.6201   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0340   -1.1994    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0918   -0.0213    1.2664 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4681    0.5823    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7646    1.2842    0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3813    0.2004    2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6423   -0.8894    2.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2047   -0.4337    2.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025   -1.3972    3.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7688   -0.9375    3.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5744    0.3028    3.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1783    0.8194    3.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    1.1727    2.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4141    2.2131    1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327    2.5470    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5055    3.1822    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    3.4797    1.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    3.5604   -0.7194 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078    2.6697   -2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911    1.2032   -2.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143    0.8510   -2.1815 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    1.1199   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841    1.7385   -0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    0.6636   -1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    1.2246   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    0.8565   -0.4620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -0.4812   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -1.3728   -0.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448   -0.9046   -0.5176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1888   -2.2874   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -0.7628   -1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    0.6284   -2.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1783   -1.0871   -1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0827   -0.6214   -2.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0948    0.9001    0.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5313    1.3915   -0.6446 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.6982    2.8738   -0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4744    1.3685   -2.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8675    0.6057   -0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7658    0.2141   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9636   -0.4916   -0.4400 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7176    0.2596    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9182   -0.4447    0.4510 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.9529    0.1165    1.2417 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2496    0.3520    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8932    0.8876    1.9461 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0398    1.0174    2.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2421    1.5155    4.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5052    2.0097    4.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1733    1.5148    5.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9648    1.0427    4.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8062    0.5640    3.4020 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8288    0.5313    2.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2376   -0.5274   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5653    0.7050   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8625   -0.8985   -1.5819 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5851   -0.2677   -2.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2357   -1.4892   -3.9062 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.4918   -2.0239   -4.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4112   -2.7134   -3.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2057   -0.8222   -5.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9479   -3.8103   -2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2269   -3.3789   -2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5266   -2.5821   -3.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3527   -2.2336   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2359   -1.3325   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2495   -0.4507   -2.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    0.1029   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9904   -1.6369    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7877   -1.9107    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3434    0.7380    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5326    1.0681    2.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3472   -0.2327    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8186   -1.8836    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8530   -0.8902    3.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1165    0.5114    3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3189   -2.4258    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4126   -1.5310    4.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   -1.7378    3.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5221   -0.8119    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2355    1.1408    3.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8865    0.0884    4.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4828    0.0643    4.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0696    1.7283    4.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774    1.5411    2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5018    0.2782    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091    3.1212    2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4863    1.9402    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    3.2984    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8295    1.6628   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    3.0979   -3.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    2.8438   -2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470    0.6728   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    0.7903   -3.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842    0.2977   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385    0.9930   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.4595   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    2.3355   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    0.7893    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    1.6059   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -0.4091    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -2.8307   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606    0.9014   -2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774    1.3819   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    0.6194   -3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -2.2464   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   -2.5203   -3.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3391   -2.0756   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865   -1.0498   -2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9667    0.6438   -2.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2677   -0.5103   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
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 68132  1  0
M  END
Download

3D SDF for HMDB0011115 (OPC8-CoA)


  Mrv0541 02241201192D          

 69 72  0  0  1  0            999 V2000
   32.6663   -8.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6663   -9.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6082   -7.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5501   -8.0655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5501   -9.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6082   -9.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6318   -7.7294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9926   -8.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6318   -9.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6082   -6.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1774  -11.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9281  -11.6622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.5421  -10.8236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.5528  -10.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5957  -10.7850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.1702  -12.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8838  -12.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5342   -9.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3597   -9.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.9096  -12.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4143  -13.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4355   -9.4068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.4355   -8.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7402   -9.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4521   -9.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1691   -9.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0269   -9.4793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7388   -9.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1728   -9.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8898   -9.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6942  -10.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6870  -10.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7337  -10.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0298   -8.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8972   -8.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8759  -10.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0232   -9.8611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3076   -9.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0246   -9.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365   -9.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4535   -9.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1654   -9.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8824   -9.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5943   -9.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3113   -9.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3164   -8.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7705   -9.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855   -8.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7705   -8.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5551   -8.5860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5551   -9.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6272   -7.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4068   -8.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0429   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8108   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5024   -8.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1166   -8.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
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  3 10  1  0  0  0  0
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 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011115

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C[C@@H]1C(=O)CCC1CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-/t25?,26-,28+,32?,33-,34-,38+/m0/s1

> <INCHI_KEY>
JZIQDJLBFKTBAK-BYGLJXPTSA-N

> <FORMULA>
C39H64N7O18P3S

> <MOLECULAR_WEIGHT>
1043.948

> <EXACT_MASS>
1043.324138505

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
101.46511466803622

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({8-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
-1.670142287966357

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.6787711798581504

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216047

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
245.72680000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({8-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0011115 (OPC8-CoA)

HMDB0011115
     RDKit          3D
OPC8-CoA
132135  0  0  0  0  0  0  0  0999 V2000
   14.2492   -3.0089   -2.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2641   -1.8845   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1947   -0.9303   -1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2054   -0.6201   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0340   -1.1994    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0918   -0.0213    1.2664 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4681    0.5823    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7646    1.2842    0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3813    0.2004    2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6423   -0.8894    2.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2047   -0.4337    2.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025   -1.3972    3.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7688   -0.9375    3.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5744    0.3028    3.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1783    0.8194    3.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    1.1727    2.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4141    2.2131    1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327    2.5470    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5055    3.1822    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    3.4797    1.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    3.5604   -0.7194 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078    2.6697   -2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911    1.2032   -2.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143    0.8510   -2.1815 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    1.1199   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841    1.7385   -0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    0.6636   -1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    1.2246   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    0.8565   -0.4620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -0.4812   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -1.3728   -0.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448   -0.9046   -0.5176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1888   -2.2874   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -0.7628   -1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    0.6284   -2.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801   -1.7479   -2.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -1.0871   -1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -0.1376   -0.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731   -0.4194   -0.6923 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.6139   -1.7022    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0827   -0.6214   -2.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0948    0.9001    0.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5313    1.3915   -0.6446 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.6982    2.8738   -0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4744    1.3685   -2.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8675    0.6057   -0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7658    0.2141   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9636   -0.4916   -0.4400 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7176    0.2596    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9182   -0.4447    0.4510 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.9529    0.1165    1.2417 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2496    0.3520    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8932    0.8876    1.9461 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0398    1.0174    2.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2421    1.5155    4.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5052    2.0097    4.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1733    1.5148    5.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9648    1.0427    4.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8062    0.5640    3.4020 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8288    0.5313    2.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2376   -0.5274   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5653    0.7050   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8625   -0.8985   -1.5819 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5851   -0.2677   -2.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2357   -1.4892   -3.9062 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.4918   -2.0239   -4.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4112   -2.7134   -3.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2057   -0.8222   -5.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9479   -3.8103   -2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2269   -3.3789   -2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5266   -2.5821   -3.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3527   -2.2336   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2359   -1.3325   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2495   -0.4507   -2.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    0.1029   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9904   -1.6369    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7877   -1.9107    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3434    0.7380    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5326    1.0681    2.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3472   -0.2327    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8186   -1.8836    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8530   -0.8902    3.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1165    0.5114    3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3189   -2.4258    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4126   -1.5310    4.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   -1.7378    3.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5221   -0.8119    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2355    1.1408    3.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8865    0.0884    4.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4828    0.0643    4.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0696    1.7283    4.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774    1.5411    2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5018    0.2782    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091    3.1212    2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4863    1.9402    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    3.2984    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8295    1.6628   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    3.0979   -3.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    2.8438   -2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470    0.6728   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    0.7903   -3.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842    0.2977   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385    0.9930   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.4595   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    2.3355   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    0.7893    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    1.6059   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -0.4091    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -2.8307   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606    0.9014   -2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774    1.3819   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    0.6194   -3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -2.2464   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   -2.5203   -3.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866   -1.2300   -3.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391   -2.0756   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865   -1.0498   -2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0924   -1.5819   -2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9667    0.6438   -2.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0601    1.0991   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2677   -0.5103   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6233   -1.3993    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6460   -1.4923    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6530    0.1206   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5440    2.8021    5.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4221    1.6165    4.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1735    1.0848    5.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9821   -1.3157   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3581    1.4531   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8309   -2.0109   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0018   -3.5096   -3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0533   -1.4649   -5.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  2  0
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 63130  1  6
 67131  1  0
 68132  1  0
M  END
Download

PDB for HMDB0011115 (OPC8-CoA)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      60.977 -15.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      60.977 -17.086   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      62.735 -14.041   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      64.494 -15.056   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      64.494 -17.086   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      62.735 -18.101   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      59.046 -14.428   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      57.853 -16.071   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      59.046 -17.713   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      62.735 -12.271   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      58.198 -21.769   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      55.866 -21.769   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      55.145 -20.204   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      57.032 -19.016   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      58.979 -20.132   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      58.184 -23.484   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      55.783 -23.484   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      55.131 -18.368   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      52.938 -18.368   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      53.771 -22.858   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      53.771 -21.211   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      52.098 -23.432   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      53.040 -24.714   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      51.213 -17.559   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      51.213 -15.913   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      49.435 -18.421   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      50.482 -19.415   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      47.711 -17.611   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      47.711 -15.965   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      45.933 -18.473   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      46.980 -19.467   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      31.248 -17.646   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.577 -18.424   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      33.916 -17.662   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      35.245 -18.440   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.583 -17.678   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.912 -18.456   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      39.250 -17.695   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      40.579 -18.473   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      41.917 -17.711   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      43.256 -18.473   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      44.594 -17.711   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      42.363 -19.524   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      44.216 -19.576   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      40.570 -20.013   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      42.989 -16.548   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      40.875 -16.548   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0      35.235 -19.980   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0      29.910 -18.407   0.000  0.00  0.00           S+0
HETATM   50  C   UNK     0      19.241 -18.342   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.579 -17.580   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.908 -18.358   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      23.247 -17.596   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.575 -18.374   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.914 -17.613   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      27.243 -18.391   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      28.581 -17.629   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      28.591 -16.089   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      16.372 -18.043   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.466 -16.797   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.372 -15.551   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.836 -16.027   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.836 -17.567   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      16.104 -14.330   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      19.426 -15.422   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      20.613 -16.170   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      22.047 -16.170   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      23.338 -15.425   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      24.484 -16.182   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1    6    9                                                  
CONECT    3    1    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   15                                                  
CONECT   10    3                                                            
CONECT   11   12   15   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11    9                                                  
CONECT   16   11                                                            
CONECT   17   12   20                                                       
CONECT   18   13   19                                                       
CONECT   19   18   24                                                       
CONECT   20   21   17   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   25   19   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   28                                                       
CONECT   27   24                                                            
CONECT   28   29   26   30   31                                             
CONECT   29   28                                                            
CONECT   30   28   42                                                       
CONECT   31   28                                                            
CONECT   32   33   49                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   46   47                                             
CONECT   41   40   42   43   44                                             
CONECT   42   41   30                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   39                                                            
CONECT   46   40                                                            
CONECT   47   40                                                            
CONECT   48   35                                                            
CONECT   49   32   57                                                       
CONECT   50   51   63                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   49   58                                                  
CONECT   58   57                                                            
CONECT   59   60   63                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   64                                                  
CONECT   62   61   63   65                                                  
CONECT   63   62   59   50                                                  
CONECT   64   61                                                            
CONECT   65   62   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  144    0
END
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3D PDB for HMDB0011115 (OPC8-CoA)

COMPND    HMDB0011115
HETATM    1  C1  UNL     1      14.249  -3.009  -2.594  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.264  -1.884  -1.575  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.195  -0.930  -1.876  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.205  -0.620  -1.058  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.034  -1.199   0.294  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.092  -0.021   1.266  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.468   0.582   1.043  1.00  0.00           C  
HETATM    8  O1  UNL     1      13.765   1.284   0.092  1.00  0.00           O  
HETATM    9  C8  UNL     1      14.381   0.200   2.130  1.00  0.00           C  
HETATM   10  C9  UNL     1      13.642  -0.889   2.873  1.00  0.00           C  
HETATM   11  C10 UNL     1      12.205  -0.434   2.696  1.00  0.00           C  
HETATM   12  C11 UNL     1      11.202  -1.397   3.200  1.00  0.00           C  
HETATM   13  C12 UNL     1       9.769  -0.938   3.135  1.00  0.00           C  
HETATM   14  C13 UNL     1       9.574   0.303   3.936  1.00  0.00           C  
HETATM   15  C14 UNL     1       8.178   0.819   3.962  1.00  0.00           C  
HETATM   16  C15 UNL     1       7.604   1.173   2.610  1.00  0.00           C  
HETATM   17  C16 UNL     1       8.414   2.213   1.908  1.00  0.00           C  
HETATM   18  C17 UNL     1       7.833   2.547   0.570  1.00  0.00           C  
HETATM   19  C18 UNL     1       6.506   3.182   0.698  1.00  0.00           C  
HETATM   20  O2  UNL     1       6.057   3.480   1.813  1.00  0.00           O  
HETATM   21  S1  UNL     1       5.466   3.560  -0.719  1.00  0.00           S  
HETATM   22  C19 UNL     1       6.008   2.670  -2.155  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.691   1.203  -2.174  1.00  0.00           C  
HETATM   24  N1  UNL     1       4.314   0.851  -2.181  1.00  0.00           N  
HETATM   25  C21 UNL     1       3.341   1.120  -1.232  1.00  0.00           C  
HETATM   26  O3  UNL     1       3.584   1.738  -0.183  1.00  0.00           O  
HETATM   27  C22 UNL     1       1.936   0.664  -1.451  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.063   1.225  -0.355  1.00  0.00           C  
HETATM   29  N2  UNL     1      -0.318   0.857  -0.462  1.00  0.00           N  
HETATM   30  C24 UNL     1      -0.725  -0.481  -0.410  1.00  0.00           C  
HETATM   31  O4  UNL     1       0.148  -1.373  -0.264  1.00  0.00           O  
HETATM   32  C25 UNL     1      -2.145  -0.905  -0.518  1.00  0.00           C  
HETATM   33  O5  UNL     1      -2.189  -2.287  -0.253  1.00  0.00           O  
HETATM   34  C26 UNL     1      -2.671  -0.763  -1.937  1.00  0.00           C  
HETATM   35  C27 UNL     1      -2.605   0.628  -2.472  1.00  0.00           C  
HETATM   36  C28 UNL     1      -2.080  -1.748  -2.898  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.178  -1.087  -1.812  1.00  0.00           C  
HETATM   38  O6  UNL     1      -4.725  -0.138  -0.918  1.00  0.00           O  
HETATM   39  P1  UNL     1      -6.373  -0.419  -0.692  1.00  0.00           P  
HETATM   40  O7  UNL     1      -6.614  -1.702   0.076  1.00  0.00           O  
HETATM   41  O8  UNL     1      -7.083  -0.621  -2.211  1.00  0.00           O  
HETATM   42  O9  UNL     1      -7.095   0.900   0.061  1.00  0.00           O  
HETATM   43  P2  UNL     1      -8.531   1.392  -0.645  1.00  0.00           P  
HETATM   44  O10 UNL     1      -8.698   2.874  -0.269  1.00  0.00           O  
HETATM   45  O11 UNL     1      -8.474   1.369  -2.333  1.00  0.00           O  
HETATM   46  O12 UNL     1      -9.867   0.606  -0.014  1.00  0.00           O  
HETATM   47  C30 UNL     1     -10.766   0.214  -1.001  1.00  0.00           C  
HETATM   48  C31 UNL     1     -11.964  -0.492  -0.440  1.00  0.00           C  
HETATM   49  O13 UNL     1     -12.718   0.260   0.444  1.00  0.00           O  
HETATM   50  C32 UNL     1     -13.918  -0.445   0.451  1.00  0.00           C  
HETATM   51  N3  UNL     1     -14.953   0.117   1.242  1.00  0.00           N  
HETATM   52  C33 UNL     1     -16.250   0.352   0.915  1.00  0.00           C  
HETATM   53  N4  UNL     1     -16.893   0.888   1.946  1.00  0.00           N  
HETATM   54  C34 UNL     1     -16.040   1.017   2.973  1.00  0.00           C  
HETATM   55  C35 UNL     1     -16.242   1.516   4.243  1.00  0.00           C  
HETATM   56  N5  UNL     1     -17.505   2.010   4.681  1.00  0.00           N  
HETATM   57  N6  UNL     1     -15.173   1.515   5.067  1.00  0.00           N  
HETATM   58  C36 UNL     1     -13.965   1.043   4.649  1.00  0.00           C  
HETATM   59  N7  UNL     1     -13.806   0.564   3.402  1.00  0.00           N  
HETATM   60  C37 UNL     1     -14.829   0.531   2.518  1.00  0.00           C  
HETATM   61  C38 UNL     1     -14.238  -0.527  -1.024  1.00  0.00           C  
HETATM   62  O14 UNL     1     -14.565   0.705  -1.578  1.00  0.00           O  
HETATM   63  C39 UNL     1     -12.862  -0.898  -1.582  1.00  0.00           C  
HETATM   64  O15 UNL     1     -12.585  -0.268  -2.770  1.00  0.00           O  
HETATM   65  P3  UNL     1     -12.236  -1.489  -3.906  1.00  0.00           P  
HETATM   66  O16 UNL     1     -13.492  -2.024  -4.542  1.00  0.00           O  
HETATM   67  O17 UNL     1     -11.411  -2.713  -3.069  1.00  0.00           O  
HETATM   68  O18 UNL     1     -11.206  -0.822  -5.093  1.00  0.00           O  
HETATM   69  H1  UNL     1      14.948  -3.810  -2.292  1.00  0.00           H  
HETATM   70  H2  UNL     1      13.227  -3.379  -2.685  1.00  0.00           H  
HETATM   71  H3  UNL     1      14.527  -2.582  -3.582  1.00  0.00           H  
HETATM   72  H4  UNL     1      14.353  -2.234  -0.554  1.00  0.00           H  
HETATM   73  H5  UNL     1      15.236  -1.333  -1.784  1.00  0.00           H  
HETATM   74  H6  UNL     1      13.250  -0.451  -2.873  1.00  0.00           H  
HETATM   75  H7  UNL     1      11.473   0.103  -1.395  1.00  0.00           H  
HETATM   76  H8  UNL     1      10.990  -1.637   0.301  1.00  0.00           H  
HETATM   77  H9  UNL     1      12.788  -1.911   0.609  1.00  0.00           H  
HETATM   78  H10 UNL     1      11.343   0.738   1.041  1.00  0.00           H  
HETATM   79  H11 UNL     1      14.533   1.068   2.807  1.00  0.00           H  
HETATM   80  H12 UNL     1      15.347  -0.233   1.790  1.00  0.00           H  
HETATM   81  H13 UNL     1      13.819  -1.884   2.404  1.00  0.00           H  
HETATM   82  H14 UNL     1      13.853  -0.890   3.955  1.00  0.00           H  
HETATM   83  H15 UNL     1      12.117   0.511   3.299  1.00  0.00           H  
HETATM   84  H16 UNL     1      11.319  -2.426   2.788  1.00  0.00           H  
HETATM   85  H17 UNL     1      11.413  -1.531   4.304  1.00  0.00           H  
HETATM   86  H18 UNL     1       9.163  -1.738   3.617  1.00  0.00           H  
HETATM   87  H19 UNL     1       9.522  -0.812   2.067  1.00  0.00           H  
HETATM   88  H20 UNL     1      10.235   1.141   3.616  1.00  0.00           H  
HETATM   89  H21 UNL     1       9.887   0.088   4.993  1.00  0.00           H  
HETATM   90  H22 UNL     1       7.483   0.064   4.429  1.00  0.00           H  
HETATM   91  H23 UNL     1       8.070   1.728   4.588  1.00  0.00           H  
HETATM   92  H24 UNL     1       6.577   1.541   2.767  1.00  0.00           H  
HETATM   93  H25 UNL     1       7.502   0.278   1.958  1.00  0.00           H  
HETATM   94  H26 UNL     1       8.409   3.121   2.590  1.00  0.00           H  
HETATM   95  H27 UNL     1       9.486   1.940   1.836  1.00  0.00           H  
HETATM   96  H28 UNL     1       8.500   3.298   0.024  1.00  0.00           H  
HETATM   97  H29 UNL     1       7.829   1.663  -0.109  1.00  0.00           H  
HETATM   98  H30 UNL     1       5.501   3.098  -3.063  1.00  0.00           H  
HETATM   99  H31 UNL     1       7.101   2.844  -2.336  1.00  0.00           H  
HETATM  100  H32 UNL     1       6.147   0.673  -1.297  1.00  0.00           H  
HETATM  101  H33 UNL     1       6.241   0.790  -3.073  1.00  0.00           H  
HETATM  102  H34 UNL     1       3.984   0.298  -3.045  1.00  0.00           H  
HETATM  103  H35 UNL     1       1.539   0.993  -2.433  1.00  0.00           H  
HETATM  104  H36 UNL     1       1.982  -0.460  -1.385  1.00  0.00           H  
HETATM  105  H37 UNL     1       1.207   2.335  -0.356  1.00  0.00           H  
HETATM  106  H38 UNL     1       1.460   0.789   0.606  1.00  0.00           H  
HETATM  107  H39 UNL     1      -1.030   1.606  -0.578  1.00  0.00           H  
HETATM  108  H40 UNL     1      -2.821  -0.409   0.192  1.00  0.00           H  
HETATM  109  H41 UNL     1      -2.487  -2.831  -0.996  1.00  0.00           H  
HETATM  110  H42 UNL     1      -1.561   0.901  -2.804  1.00  0.00           H  
HETATM  111  H43 UNL     1      -3.077   1.382  -1.845  1.00  0.00           H  
HETATM  112  H44 UNL     1      -3.188   0.619  -3.440  1.00  0.00           H  
HETATM  113  H45 UNL     1      -1.181  -2.246  -2.440  1.00  0.00           H  
HETATM  114  H46 UNL     1      -2.831  -2.520  -3.208  1.00  0.00           H  
HETATM  115  H47 UNL     1      -1.687  -1.230  -3.799  1.00  0.00           H  
HETATM  116  H48 UNL     1      -4.339  -2.076  -1.350  1.00  0.00           H  
HETATM  117  H49 UNL     1      -4.687  -1.050  -2.782  1.00  0.00           H  
HETATM  118  H50 UNL     1      -7.092  -1.582  -2.471  1.00  0.00           H  
HETATM  119  H51 UNL     1      -8.967   0.644  -2.749  1.00  0.00           H  
HETATM  120  H52 UNL     1     -11.060   1.099  -1.602  1.00  0.00           H  
HETATM  121  H53 UNL     1     -10.268  -0.510  -1.693  1.00  0.00           H  
HETATM  122  H54 UNL     1     -11.623  -1.399   0.135  1.00  0.00           H  
HETATM  123  H55 UNL     1     -13.646  -1.492   0.756  1.00  0.00           H  
HETATM  124  H56 UNL     1     -16.653   0.121  -0.057  1.00  0.00           H  
HETATM  125  H57 UNL     1     -17.544   2.802   5.354  1.00  0.00           H  
HETATM  126  H58 UNL     1     -18.422   1.616   4.364  1.00  0.00           H  
HETATM  127  H59 UNL     1     -13.173   1.085   5.374  1.00  0.00           H  
HETATM  128  H60 UNL     1     -14.982  -1.316  -1.258  1.00  0.00           H  
HETATM  129  H61 UNL     1     -14.358   1.453  -0.928  1.00  0.00           H  
HETATM  130  H62 UNL     1     -12.831  -2.011  -1.658  1.00  0.00           H  
HETATM  131  H63 UNL     1     -12.002  -3.510  -3.057  1.00  0.00           H  
HETATM  132  H64 UNL     1     -11.053  -1.465  -5.819  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   72   73
CONECT    3    4    4   74
CONECT    4    5   75
CONECT    5    6   76   77
CONECT    6    7   11   78
CONECT    7    8    8    9
CONECT    9   10   79   80
CONECT   10   11   81   82
CONECT   11   12   83
CONECT   12   13   84   85
CONECT   13   14   86   87
CONECT   14   15   88   89
CONECT   15   16   90   91
CONECT   16   17   92   93
CONECT   17   18   94   95
CONECT   18   19   96   97
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   98   99
CONECT   23   24  100  101
CONECT   24   25  102
CONECT   25   26   26   27
CONECT   27   28  103  104
CONECT   28   29  105  106
CONECT   29   30  107
CONECT   30   31   31   32
CONECT   32   33   34  108
CONECT   33  109
CONECT   34   35   36   37
CONECT   35  110  111  112
CONECT   36  113  114  115
CONECT   37   38  116  117
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  118
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  119
CONECT   46   47
CONECT   47   48  120  121
CONECT   48   49   63  122
CONECT   49   50
CONECT   50   51   61  123
CONECT   51   52   60
CONECT   52   53   53  124
CONECT   53   54
CONECT   54   55   55   60
CONECT   55   56   57
CONECT   56  125  126
CONECT   57   58   58
CONECT   58   59  127
CONECT   59   60   60
CONECT   61   62   63  128
CONECT   62  129
CONECT   63   64  130
CONECT   64   65
CONECT   65   66   66   67   68
CONECT   67  131
CONECT   68  132
END
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SMILES for HMDB0011115 (OPC8-CoA)

CC\C=C/C[C@@H]1C(=O)CCC1CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0011115 (OPC8-CoA)

InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-/t25?,26-,28+,32?,33-,34-,38+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({8-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidateGenerator
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({8-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoyl}sulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidateGenerator
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({8-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoyl}sulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acidGenerator
Chemical FormulaC39H64N7O18P3S
Average Molecular Weight1043.948
Monoisotopic Molecular Weight1043.324138505
IUPAC Name{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({8-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({8-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/C[C@@H]1C(=O)CCC1CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-/t25?,26-,28+,32?,33-,34-,38+/m0/s1
InChI KeyJZIQDJLBFKTBAK-BYGLJXPTSA-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
  • Alkyl phosphate
  • Imidolactam
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Pyrimidine
  • Fatty amide
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Cyclic ketone
  • Carbothioic s-ester
  • Secondary alcohol
  • Ketone
  • Carboxamide group
  • Thiocarboxylic acid ester
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.47 g/LALOGPS
logP1.99ALOGPS
logP-1.7ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area380.7 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity245.73 m³·mol⁻¹ChemAxon
Polarizability101.47 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+278.98430932474
DeepCCS[M-H]-277.33130932474
DeepCCS[M-2H]-311.36530932474
DeepCCS[M+Na]+285.14130932474
AllCCS[M+H]+289.732859911
AllCCS[M+H-H2O]+290.432859911
AllCCS[M+NH4]+289.132859911
AllCCS[M+Na]+288.932859911
AllCCS[M-H]-290.532859911
AllCCS[M+Na-2H]-296.332859911
AllCCS[M+HCOO]-302.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.21 minutes32390414
Predicted by Siyang on May 30, 202213.692 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.82 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid370.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2794.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid128.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid187.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid166.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid186.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid495.4 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 Acid627.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)919.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid989.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid638.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid938.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid371.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid335.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate354.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA165.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water104.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OPC8-CoA 10V, Positive-QTOFsplash10-000i-4901120200-09c0809055e2a4f1b9d82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OPC8-CoA 20V, Positive-QTOFsplash10-000i-1912140000-fa0bbbb44eb6322cf3522017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OPC8-CoA 40V, Positive-QTOFsplash10-000i-1900010000-d5609f8caa6693851cfd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OPC8-CoA 10V, Negative-QTOFsplash10-0059-9742431500-47679384aab4c3323c6f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OPC8-CoA 20V, Negative-QTOFsplash10-003r-4920210000-2f26815cb3d578a8ca2e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OPC8-CoA 40V, Negative-QTOFsplash10-057i-5900100000-07fd12ef400b437805e42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OPC8-CoA 10V, Negative-QTOFsplash10-0006-9000000000-e5641fcd76af411b4e9a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OPC8-CoA 20V, Negative-QTOFsplash10-000f-9000101102-5b6441e1523ed55601be2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OPC8-CoA 40V, Negative-QTOFsplash10-05dr-9103501500-9db5f0751d8ef7b23a952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OPC8-CoA 10V, Positive-QTOFsplash10-0006-9000000004-0fd7c4058992b7b836982021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OPC8-CoA 20V, Positive-QTOFsplash10-000i-9500000108-ef25ea8117e0ec05edfd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OPC8-CoA 40V, Positive-QTOFsplash10-000i-0000290000-b27d099ed6e6f4d4d0042021-09-24Wishart 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 LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480661
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. 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
OPC8-CoA + FAD → trans-2-Enoyl-OPC8-CoA + FADHdetails
Enzyme Details
2. Peroxisomal acyl-coenzyme A oxidase 3
General function:
Involved in oxidoreductase activity, acting on the CH-CH group of donors
Specific function:
Oxidizes the CoA-esters of 2-methyl-branched fatty acids (By similarity).
Gene Name:
ACOX3
Uniprot ID:
O15254
Molecular weight:
69574.075
Reactions
OPC8-CoA + FAD → trans-2-Enoyl-OPC8-CoA + FADHdetails