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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:21:01 UTC

Update Date

2022-03-07 02:51:22 UTC

HMDB ID

HMDB0012207

Secondary Accession Numbers

HMDB12207

Metabolite Identification

Common Name

Cyclohex-1,5-diene-1-carboxyl-CoA

Description

Cyclohex-1,5-diene-1-carboxyl-CoA is an intermediate in Benzoate degradation via CoA ligation. Biodegradation of aromatic compounds is a common process in anoxic environments. The many natural and synthetic aromatic compounds found in the environment are usually degraded by anaerobic microorganisms into only few central intermediates, prior to ring cleavage. Benzoyl-CoA is the most important of these intermediates since a large number of compounds, including chloro-, nitro-, and aminobenzoates, aromatic hydrocarbons, and phenolic compounds, are initially converted to benzoyl-CoA prior to ring reduction and cleavage. In this pathway, cyclohex-1,5-diene-1-carboxyl-CoA is generated from benzoyl-CoA via the enzyme benzoyl-CoA reductase subunit (EC 1.3.99.15) and is then converted to Cyclohex-1,4-diene-1-carboxyl-CoA.

Structure

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


  Mrv0541 02241203502D          

 56 59  0  0  1  0            999 V2000
   20.2404   -8.8615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5545  -10.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4697   -8.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4697   -7.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3119  -10.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4841  -10.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2404   -7.5769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7114   -8.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8837   -9.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2557  -10.0852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7845   -7.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7703   -9.0185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0130  -11.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1565   -7.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5277   -9.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1565   -8.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1852   -9.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7829  -11.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7845   -6.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2994  -11.8980    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.5857  -11.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2994  -12.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8997  -11.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4715   -9.5143    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7436   -9.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4715  -10.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0718   -8.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0299   -9.5143    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.3162   -9.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0299  -10.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6302   -8.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -9.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938   -9.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932   -9.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069   -9.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3206   -9.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0342   -9.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478   -9.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4758   -9.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1895   -9.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8889   -9.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6025   -9.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3028   -8.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5201   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1895  -10.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4758   -8.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069   -8.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -9.1004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352  -10.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -9.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -8.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -9.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112   -7.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -8.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
 52 51  1  0  0  0  0
 53 51  2  0  0  0  0
 54 52  2  0  0  0  0
 55 53  1  0  0  0  0
 56 54  1  0  0  0  0
 56 55  1  0  0  0  0
 49 51  1  0  0  0  0
M  END

HMDB0012207
     RDKit          3D
Cyclohex-1,5-diene-1-carboxyl-CoA
 98101  0  0  0  0  0  0  0  0999 V2000
    1.5493   -1.4395   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -0.8161    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722   -1.7781    1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -0.0716    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -1.0183    0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -0.3300    0.2803 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3119    1.1890    0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -0.6461   -1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -0.8936    1.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816   -1.4572    0.8117 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6966   -2.4821   -0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297   -2.1698    2.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701   -0.1940    0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7717   -0.6766   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5147    0.5039   -1.3947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4391    0.1704   -2.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5606    0.9766   -2.2146 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6727    0.1287   -1.8874 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8395   -1.0735   -2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9521   -1.6435   -1.9783 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5102   -0.8087   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6271   -0.8494   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4892   -1.9717   -0.2970 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8809    0.2007    0.5243 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0721    1.2754    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9868    1.2961   -0.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7010    0.2811   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2364    2.0471   -1.2519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4831    3.0222   -1.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2268    1.3268   -0.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4101    2.2182    0.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5094    1.9324    1.9695 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1553    2.0651    2.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1789    0.4102    2.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5980    3.0883    2.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.2655    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    1.2225    0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514   -0.2326    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560    0.1529    0.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589   -1.0844    1.9881 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476   -1.5240    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6689   -0.3516    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -0.7994    1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3255   -2.0213    1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454    0.1249    1.6652 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306   -0.2448    1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388    1.0734    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8626    2.0782    0.1181 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2320    1.4280   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2655    1.4390   -2.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4852    0.8632   -1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5665    0.8638   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8446    0.2959   -1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8997   -0.3103   -2.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6458   -0.2675   -3.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5566    0.2588   -3.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -0.8572   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -1.3801   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -2.5038   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -2.6072    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -1.2502    2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -2.2157    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649    0.3727    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.6927   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628    0.1928   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9686   -3.1581    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434   -1.0745   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4449   -1.4300   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    1.2093   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7761    1.4526   -3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1875   -1.5413   -3.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4649   -1.8433    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1305   -2.8793   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3383    2.0853    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0354    2.5274   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4633    2.8494   -2.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7527    0.6290    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5254    0.2927    3.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7572    2.9582    3.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    0.7481    2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260    1.9705    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079   -1.4168    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013   -2.1766    2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782   -2.1584    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136    0.4477    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    0.0981    2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8696    1.1518    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6921   -0.8019    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316   -0.8071    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3892    0.8075    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0988    1.5478    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5743    1.3329   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253   -0.4441   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6120    1.1329   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6518    0.2704   -3.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2903   -1.3789   -2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6147   -0.7008   -4.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6467    0.2577   -3.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 30 15  1  0
 56 51  1  0
 27 18  1  0
 27 21  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  8 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  6
 17 70  1  6
 19 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 28 75  1  1
 29 76  1  0
 30 77  1  1
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 52 92  1  0
 53 93  1  0
 53 94  1  0
 54 95  1  0
 54 96  1  0
 55 97  1  0
 56 98  1  0
M  END


  Mrv0541 02241203502D          

 56 59  0  0  1  0            999 V2000
   20.2404   -8.8615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5545  -10.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4697   -8.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4697   -7.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3119  -10.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4841  -10.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2404   -7.5769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7114   -8.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8837   -9.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2557  -10.0852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7845   -7.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7703   -9.0185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0130  -11.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1565   -7.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5277   -9.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1565   -8.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1852   -9.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7829  -11.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7845   -6.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2994  -11.8980    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.5857  -11.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2994  -12.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8997  -11.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4715   -9.5143    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7436   -9.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4715  -10.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0718   -8.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0299   -9.5143    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.3162   -9.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0299  -10.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6302   -8.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -9.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938   -9.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932   -9.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069   -9.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3206   -9.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0342   -9.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478   -9.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4758   -9.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1895   -9.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8889   -9.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6025   -9.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3028   -8.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5201   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1895  -10.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4758   -8.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069   -8.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -9.1004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352  -10.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -9.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -8.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -9.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112   -7.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -8.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
 52 51  1  0  0  0  0
 53 51  2  0  0  0  0
 54 52  2  0  0  0  0
 55 53  1  0  0  0  0
 56 54  1  0  0  0  0
 56 55  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012207

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22?,26-/m1/s1

> <INCHI_KEY>
IHXBZDHPKCDGKN-VBDPZXIHSA-N

> <FORMULA>
C28H42N7O17P3S

> <MOLECULAR_WEIGHT>
873.656

> <EXACT_MASS>
873.157073179

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
78.58903141536771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(cyclohexa-1,5-diene-1-carbonylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-5.139909274966353

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617844

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
195.4027

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(cyclohexa-1,5-diene-1-carbonylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012207
     RDKit          3D
Cyclohex-1,5-diene-1-carboxyl-CoA
 98101  0  0  0  0  0  0  0  0999 V2000
    1.5493   -1.4395   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -0.8161    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722   -1.7781    1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -0.0716    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -1.0183    0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -0.3300    0.2803 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3119    1.1890    0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -0.6461   -1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -0.8936    1.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816   -1.4572    0.8117 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6966   -2.4821   -0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297   -2.1698    2.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701   -0.1940    0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7717   -0.6766   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5147    0.5039   -1.3947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4391    0.1704   -2.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5606    0.9766   -2.2146 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6727    0.1287   -1.8874 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8395   -1.0735   -2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9521   -1.6435   -1.9783 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5102   -0.8087   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6271   -0.8494   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4892   -1.9717   -0.2970 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8809    0.2007    0.5243 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0721    1.2754    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9868    1.2961   -0.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7010    0.2811   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2364    2.0471   -1.2519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4831    3.0222   -1.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2268    1.3268   -0.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4101    2.2182    0.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5094    1.9324    1.9695 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1553    2.0651    2.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1789    0.4102    2.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5980    3.0883    2.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.2655    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    1.2225    0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514   -0.2326    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560    0.1529    0.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589   -1.0844    1.9881 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476   -1.5240    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6689   -0.3516    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -0.7994    1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3255   -2.0213    1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454    0.1249    1.6652 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306   -0.2448    1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388    1.0734    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8626    2.0782    0.1181 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2320    1.4280   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2655    1.4390   -2.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4852    0.8632   -1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5665    0.8638   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8446    0.2959   -1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8997   -0.3103   -2.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6458   -0.2675   -3.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5566    0.2588   -3.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -0.8572   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -1.3801   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -2.5038   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -2.6072    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -1.2502    2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -2.2157    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649    0.3727    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.6927   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628    0.1928   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9686   -3.1581    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434   -1.0745   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4449   -1.4300   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    1.2093   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7761    1.4526   -3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1875   -1.5413   -3.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4649   -1.8433    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1305   -2.8793   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3383    2.0853    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0354    2.5274   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4633    2.8494   -2.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7527    0.6290    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5254    0.2927    3.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7572    2.9582    3.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    0.7481    2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260    1.9705    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079   -1.4168    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013   -2.1766    2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782   -2.1584    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136    0.4477    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    0.0981    2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8696    1.1518    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6921   -0.8019    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316   -0.8071    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3892    0.8075    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0988    1.5478    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5743    1.3329   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253   -0.4441   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6120    1.1329   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6518    0.2704   -3.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2903   -1.3789   -2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6147   -0.7008   -4.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6467    0.2577   -3.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
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 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
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 28 30  1  0
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 31 32  1  0
 32 33  2  0
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  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
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 27 18  1  0
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  1 57  1  0
  1 58  1  0
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  3 60  1  0
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  8 65  1  0
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 15 69  1  6
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 54 96  1  0
 55 97  1  0
 56 98  1  0
M  END

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  N   UNK     0      37.782 -16.541   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      36.502 -18.852   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.343 -16.115   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.343 -14.623   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.049 -20.238   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.504 -20.238   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      37.782 -14.144   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      38.661 -15.316   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      35.250 -17.947   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      34.077 -18.826   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.064 -13.850   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      35.038 -16.835   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      33.624 -21.437   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      33.892 -14.570   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      32.718 -18.373   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.892 -16.062   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      32.079 -16.987   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      36.928 -21.490   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      35.064 -12.332   0.000  0.00  0.00           N+0
HETATM   20  P   UNK     0      32.292 -22.210   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      30.960 -21.437   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      32.292 -23.755   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      31.546 -20.877   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      30.747 -17.760   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      29.388 -16.987   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      30.747 -19.305   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      30.001 -16.428   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      28.056 -17.760   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      26.724 -16.987   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      28.056 -19.305   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      27.310 -16.428   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.070 -17.760   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.428 -16.987   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      14.734 -17.760   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      16.066 -16.987   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.398 -17.760   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.731 -16.987   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      20.063 -17.760   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      21.421 -16.987   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.754 -17.760   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.059 -16.987   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.391 -17.760   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.832 -15.933   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.371 -15.922   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      22.754 -19.305   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      21.421 -15.469   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.066 -15.469   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0      10.737 -16.987   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0       9.402 -17.755   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.399 -19.295   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.070 -16.982   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.735 -17.749   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.073 -15.442   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.403 -16.977   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.741 -14.669   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.406 -15.437   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1    5    9                                                  
CONECT    3    1    4   12                                                  
CONECT    4    3   11    7                                                  
CONECT    5    2    6   18                                                  
CONECT    6    5   13   10                                                  
CONECT    7    4    8                                                       
CONECT    8    1    7                                                       
CONECT    9    2   10                                                       
CONECT   10    6    9   15                                                  
CONECT   11    4   19   14                                                  
CONECT   12    3   16                                                       
CONECT   13    6   20                                                       
CONECT   14   11   16                                                       
CONECT   15   10   17                                                       
CONECT   16   12   14                                                       
CONECT   17   15   24                                                       
CONECT   18    5                                                            
CONECT   19   11                                                            
CONECT   20   13   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   17   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   42                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   33   48                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43   44                                             
CONECT   42   29   41                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   35                                                            
CONECT   48   32   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   52   53   49                                                  
CONECT   52   51   54                                                       
CONECT   53   51   55                                                       
CONECT   54   52   56                                                       
CONECT   55   53   56                                                       
CONECT   56   54   55                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

COMPND    HMDB0012207
HETATM    1  C1  UNL     1       1.549  -1.439  -0.516  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.340  -0.816   0.830  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.272  -1.778   1.965  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.010  -0.072   0.729  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.964  -1.018   0.425  1.00  0.00           O  
HETATM    6  P1  UNL     1      -2.484  -0.330   0.280  1.00  0.00           P  
HETATM    7  O2  UNL     1      -2.312   1.189   0.369  1.00  0.00           O  
HETATM    8  O3  UNL     1      -3.202  -0.646  -1.226  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.523  -0.894   1.466  1.00  0.00           O  
HETATM   10  P2  UNL     1      -4.982  -1.457   0.812  1.00  0.00           P  
HETATM   11  O5  UNL     1      -4.697  -2.482  -0.268  1.00  0.00           O  
HETATM   12  O6  UNL     1      -5.930  -2.170   2.013  1.00  0.00           O  
HETATM   13  O7  UNL     1      -5.870  -0.194   0.124  1.00  0.00           O  
HETATM   14  C5  UNL     1      -6.772  -0.677  -0.837  1.00  0.00           C  
HETATM   15  C6  UNL     1      -7.515   0.504  -1.395  1.00  0.00           C  
HETATM   16  O8  UNL     1      -8.439   0.170  -2.356  1.00  0.00           O  
HETATM   17  C7  UNL     1      -9.561   0.977  -2.215  1.00  0.00           C  
HETATM   18  N1  UNL     1     -10.673   0.129  -1.887  1.00  0.00           N  
HETATM   19  C8  UNL     1     -10.839  -1.073  -2.467  1.00  0.00           C  
HETATM   20  N2  UNL     1     -11.952  -1.643  -1.978  1.00  0.00           N  
HETATM   21  C9  UNL     1     -12.510  -0.809  -1.078  1.00  0.00           C  
HETATM   22  C10 UNL     1     -13.627  -0.849  -0.277  1.00  0.00           C  
HETATM   23  N3  UNL     1     -14.489  -1.972  -0.297  1.00  0.00           N  
HETATM   24  N4  UNL     1     -13.881   0.201   0.524  1.00  0.00           N  
HETATM   25  C11 UNL     1     -13.072   1.275   0.555  1.00  0.00           C  
HETATM   26  N5  UNL     1     -11.987   1.296  -0.234  1.00  0.00           N  
HETATM   27  C12 UNL     1     -11.701   0.281  -1.039  1.00  0.00           C  
HETATM   28  C13 UNL     1      -9.236   2.047  -1.252  1.00  0.00           C  
HETATM   29  O9  UNL     1      -8.483   3.022  -1.947  1.00  0.00           O  
HETATM   30  C14 UNL     1      -8.227   1.327  -0.342  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.410   2.218   0.307  1.00  0.00           O  
HETATM   32  P3  UNL     1      -7.509   1.932   1.970  1.00  0.00           P  
HETATM   33  O11 UNL     1      -6.155   2.065   2.631  1.00  0.00           O  
HETATM   34  O12 UNL     1      -8.179   0.410   2.231  1.00  0.00           O  
HETATM   35  O13 UNL     1      -8.598   3.088   2.600  1.00  0.00           O  
HETATM   36  C15 UNL     1       2.366   0.265   1.109  1.00  0.00           C  
HETATM   37  O14 UNL     1       2.162   1.222   0.082  1.00  0.00           O  
HETATM   38  C16 UNL     1       3.751  -0.233   1.052  1.00  0.00           C  
HETATM   39  O15 UNL     1       4.456   0.153   0.059  1.00  0.00           O  
HETATM   40  N6  UNL     1       4.359  -1.084   1.988  1.00  0.00           N  
HETATM   41  C17 UNL     1       5.748  -1.524   1.854  1.00  0.00           C  
HETATM   42  C18 UNL     1       6.669  -0.352   1.871  1.00  0.00           C  
HETATM   43  C19 UNL     1       8.076  -0.799   1.739  1.00  0.00           C  
HETATM   44  O16 UNL     1       8.325  -2.021   1.691  1.00  0.00           O  
HETATM   45  N7  UNL     1       9.145   0.125   1.665  1.00  0.00           N  
HETATM   46  C20 UNL     1      10.531  -0.245   1.540  1.00  0.00           C  
HETATM   47  C21 UNL     1      11.339   1.073   1.487  1.00  0.00           C  
HETATM   48  S1  UNL     1      10.863   2.078   0.118  1.00  0.00           S  
HETATM   49  C22 UNL     1      11.232   1.428  -1.446  1.00  0.00           C  
HETATM   50  O17 UNL     1      10.265   1.439  -2.306  1.00  0.00           O  
HETATM   51  C23 UNL     1      12.485   0.863  -1.898  1.00  0.00           C  
HETATM   52  C24 UNL     1      13.566   0.864  -1.152  1.00  0.00           C  
HETATM   53  C25 UNL     1      14.845   0.296  -1.580  1.00  0.00           C  
HETATM   54  C26 UNL     1      14.900  -0.310  -2.922  1.00  0.00           C  
HETATM   55  C27 UNL     1      13.646  -0.268  -3.690  1.00  0.00           C  
HETATM   56  C28 UNL     1      12.557   0.259  -3.236  1.00  0.00           C  
HETATM   57  H1  UNL     1       1.020  -0.857  -1.312  1.00  0.00           H  
HETATM   58  H2  UNL     1       2.632  -1.380  -0.764  1.00  0.00           H  
HETATM   59  H3  UNL     1       1.252  -2.504  -0.557  1.00  0.00           H  
HETATM   60  H4  UNL     1       1.999  -2.607   1.864  1.00  0.00           H  
HETATM   61  H5  UNL     1       1.449  -1.250   2.914  1.00  0.00           H  
HETATM   62  H6  UNL     1       0.229  -2.216   2.081  1.00  0.00           H  
HETATM   63  H7  UNL     1      -0.265   0.373   1.704  1.00  0.00           H  
HETATM   64  H8  UNL     1       0.002   0.693  -0.051  1.00  0.00           H  
HETATM   65  H9  UNL     1      -3.463   0.193  -1.698  1.00  0.00           H  
HETATM   66  H10 UNL     1      -5.969  -3.158   1.913  1.00  0.00           H  
HETATM   67  H11 UNL     1      -6.143  -1.074  -1.661  1.00  0.00           H  
HETATM   68  H12 UNL     1      -7.445  -1.430  -0.420  1.00  0.00           H  
HETATM   69  H13 UNL     1      -6.788   1.209  -1.884  1.00  0.00           H  
HETATM   70  H14 UNL     1      -9.776   1.453  -3.213  1.00  0.00           H  
HETATM   71  H15 UNL     1     -10.188  -1.541  -3.222  1.00  0.00           H  
HETATM   72  H16 UNL     1     -15.465  -1.843   0.047  1.00  0.00           H  
HETATM   73  H17 UNL     1     -14.131  -2.879  -0.649  1.00  0.00           H  
HETATM   74  H18 UNL     1     -13.338   2.085   1.225  1.00  0.00           H  
HETATM   75  H19 UNL     1     -10.035   2.527  -0.715  1.00  0.00           H  
HETATM   76  H20 UNL     1      -8.463   2.849  -2.917  1.00  0.00           H  
HETATM   77  H21 UNL     1      -8.753   0.629   0.328  1.00  0.00           H  
HETATM   78  H22 UNL     1      -8.525   0.293   3.158  1.00  0.00           H  
HETATM   79  H23 UNL     1      -8.757   2.958   3.563  1.00  0.00           H  
HETATM   80  H24 UNL     1       2.149   0.748   2.067  1.00  0.00           H  
HETATM   81  H25 UNL     1       2.826   1.970   0.226  1.00  0.00           H  
HETATM   82  H26 UNL     1       3.808  -1.417   2.815  1.00  0.00           H  
HETATM   83  H27 UNL     1       6.001  -2.177   2.706  1.00  0.00           H  
HETATM   84  H28 UNL     1       5.878  -2.158   0.939  1.00  0.00           H  
HETATM   85  H29 UNL     1       6.414   0.448   1.167  1.00  0.00           H  
HETATM   86  H30 UNL     1       6.590   0.098   2.901  1.00  0.00           H  
HETATM   87  H31 UNL     1       8.870   1.152   1.708  1.00  0.00           H  
HETATM   88  H32 UNL     1      10.692  -0.802   0.612  1.00  0.00           H  
HETATM   89  H33 UNL     1      10.932  -0.807   2.389  1.00  0.00           H  
HETATM   90  H34 UNL     1      12.389   0.808   1.502  1.00  0.00           H  
HETATM   91  H35 UNL     1      11.099   1.548   2.488  1.00  0.00           H  
HETATM   92  H36 UNL     1      13.574   1.333  -0.170  1.00  0.00           H  
HETATM   93  H37 UNL     1      15.225  -0.444  -0.823  1.00  0.00           H  
HETATM   94  H38 UNL     1      15.612   1.133  -1.497  1.00  0.00           H  
HETATM   95  H39 UNL     1      15.652   0.270  -3.534  1.00  0.00           H  
HETATM   96  H40 UNL     1      15.290  -1.379  -2.896  1.00  0.00           H  
HETATM   97  H41 UNL     1      13.615  -0.701  -4.708  1.00  0.00           H  
HETATM   98  H42 UNL     1      11.647   0.258  -3.866  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    4   36
CONECT    3   60   61   62
CONECT    4    5   63   64
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   65
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   66
CONECT   13   14
CONECT   14   15   67   68
CONECT   15   16   30   69
CONECT   16   17
CONECT   17   18   28   70
CONECT   18   19   27
CONECT   19   20   20   71
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   72   73
CONECT   24   25   25
CONECT   25   26   74
CONECT   26   27   27
CONECT   28   29   30   75
CONECT   29   76
CONECT   30   31   77
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   78
CONECT   35   79
CONECT   36   37   38   80
CONECT   37   81
CONECT   38   39   39   40
CONECT   40   41   82
CONECT   41   42   83   84
CONECT   42   43   85   86
CONECT   43   44   44   45
CONECT   45   46   87
CONECT   46   47   88   89
CONECT   47   48   90   91
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   52   56
CONECT   52   53   92
CONECT   53   54   93   94
CONECT   54   55   95   96
CONECT   55   56   56   97
CONECT   56   98
END

HMDB0012207
     RDKit          3D
Cyclohex-1,5-diene-1-carboxyl-CoA
 98101  0  0  0  0  0  0  0  0999 V2000
    1.5493   -1.4395   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -0.8161    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722   -1.7781    1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -0.0716    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -1.0183    0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -0.3300    0.2803 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3119    1.1890    0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -0.6461   -1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -0.8936    1.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816   -1.4572    0.8117 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6966   -2.4821   -0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297   -2.1698    2.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701   -0.1940    0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7717   -0.6766   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5147    0.5039   -1.3947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4391    0.1704   -2.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5606    0.9766   -2.2146 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6727    0.1287   -1.8874 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8395   -1.0735   -2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9521   -1.6435   -1.9783 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5102   -0.8087   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6271   -0.8494   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4892   -1.9717   -0.2970 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8809    0.2007    0.5243 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0721    1.2754    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9868    1.2961   -0.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7010    0.2811   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2364    2.0471   -1.2519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4831    3.0222   -1.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2268    1.3268   -0.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4101    2.2182    0.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5094    1.9324    1.9695 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1553    2.0651    2.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1789    0.4102    2.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5980    3.0883    2.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.2655    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    1.2225    0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514   -0.2326    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560    0.1529    0.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589   -1.0844    1.9881 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476   -1.5240    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6689   -0.3516    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -0.7994    1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3255   -2.0213    1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454    0.1249    1.6652 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306   -0.2448    1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388    1.0734    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8626    2.0782    0.1181 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2320    1.4280   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2655    1.4390   -2.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4852    0.8632   -1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5665    0.8638   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8446    0.2959   -1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8997   -0.3103   -2.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6458   -0.2675   -3.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5566    0.2588   -3.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -0.8572   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -1.3801   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -2.5038   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -2.6072    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -1.2502    2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -2.2157    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649    0.3727    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.6927   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628    0.1928   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9686   -3.1581    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434   -1.0745   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4449   -1.4300   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    1.2093   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7761    1.4526   -3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1875   -1.5413   -3.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4649   -1.8433    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1305   -2.8793   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3383    2.0853    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0354    2.5274   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4633    2.8494   -2.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7527    0.6290    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5254    0.2927    3.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7572    2.9582    3.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    0.7481    2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260    1.9705    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079   -1.4168    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013   -2.1766    2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782   -2.1584    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136    0.4477    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    0.0981    2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8696    1.1518    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6921   -0.8019    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316   -0.8071    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3892    0.8075    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0988    1.5478    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5743    1.3329   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253   -0.4441   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6120    1.1329   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6518    0.2704   -3.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2903   -1.3789   -2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6147   -0.7008   -4.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6467    0.2577   -3.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 30 15  1  0
 56 51  1  0
 27 18  1  0
 27 21  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  8 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  6
 17 70  1  6
 19 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 28 75  1  1
 29 76  1  0
 30 77  1  1
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 40 82  1  0
 41 83  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 52 92  1  0
 53 93  1  0
 53 94  1  0
 54 95  1  0
 54 96  1  0
 55 97  1  0
 56 98  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cyclohex-1,5-diene-1-carboxyl-coenzyme A	HMDB
Cyclohexa-1,5-diene-1-carbonyl-CoA	HMDB
Cyclohexa-1,5-diene-1-carbonyl-coenzyme A	HMDB
Cyclohexa-1,5-dienecarbonyl-CoA	HMDB
Cyclohexa-1,5-dienecarbonyl-coenzyme A	HMDB
Cyclohexadiene-1-carboxylate coenzyme A	HMDB
S-1,5-Cyclohexadiene-1-carboxylate coenzyme A	HMDB
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(cyclohexa-1,5-diene-1-carbonylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate	Generator, HMDB
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(cyclohexa-1,5-diene-1-carbonylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate	Generator, HMDB
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(cyclohexa-1,5-diene-1-carbonylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid	Generator, HMDB

Chemical Formula

C₂₈H₄₂N₇O₁₇P₃S

Average Molecular Weight

873.656

Monoisotopic Molecular Weight

873.157073179

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(cyclohexa-1,5-diene-1-carbonylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(cyclohexa-1,5-diene-1-carbonylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

148471-94-7

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1

InChI Identifier

InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22?,26-/m1/s1

InChI Key

IHXBZDHPKCDGKN-VBDPZXIHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0012207)
Cell membrane (HMDB: HMDB0012207)

Biofluid or Excreta

Urine (HMDB: HMDB0012207)

Cellular substructure

Extracellular (HMDB: HMDB0012207)
Membrane (HMDB: HMDB0012207)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012207)

Source

Endogenous

Endogenous (HMDB: HMDB0012207)

Animal

Animal (HMDB: HMDB0012207)

Exogenous

Food

Food (HMDB: HMDB0012207)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0012207)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0012207)

Cellular process

Cell signaling (HMDB: HMDB0012207)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0012207)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0012207)

Nutrient

Nutrient (HMDB: HMDB0012207)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012207)

Emulsifier (HMDB: HMDB0012207)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.49 g/L	ALOGPS
logP	0.14	ALOGPS
logP	-5.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	195.4 m³·mol⁻¹	ChemAxon
Polarizability	78.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	248.481	30932474
DeepCCS	[M-H]-	246.757	30932474
DeepCCS	[M-2H]-	280.792	30932474
DeepCCS	[M+Na]+	254.81	30932474
AllCCS	[M+H]+	259.7	32859911
AllCCS	[M+H-H2O]+	260.1	32859911
AllCCS	[M+NH4]+	259.3	32859911
AllCCS	[M+Na]+	259.2	32859911
AllCCS	[M-H]-	248.9	32859911
AllCCS	[M+Na-2H]-	253.2	32859911
AllCCS	[M+HCOO]-	257.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclohex-1,5-diene-1-carboxyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1	6480.1	Standard polar	33892256
Cyclohex-1,5-diene-1-carboxyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1	4766.0	Standard non polar	33892256
Cyclohex-1,5-diene-1-carboxyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1	6940.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohex-1,5-diene-1-carboxyl-CoA 10V, Positive-QTOF	splash10-000i-1912000120-71f7005e83043be83d2e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohex-1,5-diene-1-carboxyl-CoA 20V, Positive-QTOF	splash10-000i-0912000000-546f1f76877c1c003834	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohex-1,5-diene-1-carboxyl-CoA 40V, Positive-QTOF	splash10-000i-1911000000-9946fd862ba34130ef4e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohex-1,5-diene-1-carboxyl-CoA 10V, Negative-QTOF	splash10-0a7i-3911030430-15a3113c389ee05c8326	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohex-1,5-diene-1-carboxyl-CoA 20V, Negative-QTOF	splash10-003r-4901010000-7a265ffbfcc90f0d9dce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohex-1,5-diene-1-carboxyl-CoA 40V, Negative-QTOF	splash10-0a7i-4900000000-3d25fbcc4167b3186d27	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohex-1,5-diene-1-carboxyl-CoA 10V, Negative-QTOF	splash10-00di-0000000090-5496c1413f6ef71ca9a8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohex-1,5-diene-1-carboxyl-CoA 20V, Negative-QTOF	splash10-0fki-5300000490-982a91cc523891bfc6bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohex-1,5-diene-1-carboxyl-CoA 40V, Negative-QTOF	splash10-00b9-7202311910-e9cfced8400a6678ad4f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohex-1,5-diene-1-carboxyl-CoA 10V, Positive-QTOF	splash10-00di-0300000090-8cb000d7e8f9cb90e459	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohex-1,5-diene-1-carboxyl-CoA 20V, Positive-QTOF	splash10-000i-0901000020-5f52305b30cd84df0d9b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohex-1,5-diene-1-carboxyl-CoA 40V, Positive-QTOF	splash10-014i-0109000000-411659cb975b21824e57	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028852

KNApSAcK ID

Not Available

Chemspider ID

389803

KEGG Compound ID

C06322

BioCyc ID

2-AMINO-5-OXOCYCLOHEX-1-ENECARBOXYL-COA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440978

PDB ID

Not Available

ChEBI ID

15520

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Cyclohex-1,5-diene-1-carboxyl-CoA (HMDB0012207)

MOL for HMDB0012207 (Cyclohex-1,5-diene-1-carboxyl-CoA)

3D MOL for HMDB0012207 (Cyclohex-1,5-diene-1-carboxyl-CoA)

3D SDF for HMDB0012207 (Cyclohex-1,5-diene-1-carboxyl-CoA)

3D-SDF for HMDB0012207 (Cyclohex-1,5-diene-1-carboxyl-CoA)

PDB for HMDB0012207 (Cyclohex-1,5-diene-1-carboxyl-CoA)

3D PDB for HMDB0012207 (Cyclohex-1,5-diene-1-carboxyl-CoA)

SMILES for HMDB0012207 (Cyclohex-1,5-diene-1-carboxyl-CoA)

INCHI for HMDB0012207 (Cyclohex-1,5-diene-1-carboxyl-CoA)

Structure for HMDB0012207 (Cyclohex-1,5-diene-1-carboxyl-CoA)

3D Structure for HMDB0012207 (Cyclohex-1,5-diene-1-carboxyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra