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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:27:09 UTC

Update Date

2021-09-24 07:27:10 UTC

HMDB ID

HMDB0304133

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-hydroxyadipyl-CoA

Description

6-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoate 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. Based on a literature review very few articles have been published on 6-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoate.

Structure

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


  Mrv1533005141521392D          

 58 60  0  0  0  0            999 V2000
    6.1771   -7.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -8.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -9.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935   -7.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080   -8.6494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6225   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3370   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0514   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0514   -7.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659   -8.6494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4804   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1948   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093   -8.2369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3382   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0527   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7672   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4817   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1961   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9106   -8.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1961   -7.4119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.0527   -9.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238   -9.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -7.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357   -8.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -7.8244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -7.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -7.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -7.8244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -7.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778   -8.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -7.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -9.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -9.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042  -10.4164    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028  -10.2449    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2111  -10.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326  -11.2234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8444   -9.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -9.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -7.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -8.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -7.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -7.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489   -7.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558   -7.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -6.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -6.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -6.9291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -8.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -9.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -8.5389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2087   -8.5389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 17 26  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 36 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 48 54  1  0  0  0  0
 49 55  1  0  0  0  0
 55 56  2  0  0  0  0
 47 56  1  0  0  0  0
 32 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  CHG  5  24  -1  40  -1  42  -1  57  -1  58  -1
M  END

HMDB0304133
     RDKit          3D
3-hydroxyadipyl-CoA
 97 99  0  0  0  0  0  0  0  0999 V2000
   -0.2840    1.0817   -2.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    0.2110   -1.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -1.1076   -2.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    0.0313   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -0.5729   -0.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.7412    0.4748 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9375   -1.6283    0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -1.5345    1.6619 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2967    0.7240    1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    0.4244    2.3471 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8664    1.1347    3.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601   -1.2304    2.6725 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.9206    0.9186    2.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540    0.3618    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8683    0.9009    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4135    0.3439   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7832    0.3517   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5666   -0.3123   -1.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2869   -1.3378   -1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3419   -1.6347   -2.7030 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3397   -0.7972   -2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6227   -0.6641   -2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1309   -1.5135   -3.9200 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4188    0.2960   -2.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9453    1.1142   -1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6926    0.9755   -0.9535 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8486    0.0328   -1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8297   -0.2947    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6008   -1.6601    1.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7072    0.4564    1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2686    1.4666    2.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0119    1.3666    4.2990 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.5961    0.9711    4.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0296    0.1580    4.9063 O   0  0  0  0  0  1  0  0  0  0  0  0
   -9.4602    2.8127    5.0527 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5958    0.9292   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    2.1974   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549    0.2592   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.8171    0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.9795   -0.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -1.5948    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604   -0.7626    1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284   -0.5190    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -1.0104   -0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723    0.2307    0.8634 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9655    0.5065   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   -0.7722   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9533   -0.5845   -1.6650 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4108    0.1276   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3722    0.2702   -1.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5897    0.5680    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0314    0.9622    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4362    1.9793   -0.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9054   -0.2413    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    0.0990    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1596   -1.1437    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6057   -2.2297    0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5222   -1.0899    0.8853 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5914    2.0699   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    0.5759   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    1.2470   -3.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370   -1.9422   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -1.0762   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -1.3595   -3.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276    1.0115   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -0.6055    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423   -0.7460    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8466    0.6687    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8020    1.9776    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0721    1.4192    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3032   -1.8305   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9468   -1.2263   -4.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7083   -2.4533   -4.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5666    1.8832   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7957   -0.1423    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7148   -1.9055    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1768   -0.2554    2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    1.1245   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    2.6828   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -1.4687   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -1.7852    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -2.5677    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    0.1857    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -1.3803    2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.6146    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178    1.0186   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.1944    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957   -1.3094    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8212   -1.4654   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3032   -0.2211    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9794    1.4827    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0770    1.3837    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7039    2.6721   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6353   -0.9940    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8789   -0.7658   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6413    0.8510    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4997    0.6087    1.8139 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  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 17 70  1  0
 19 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 36 78  1  0
 37 79  1  0
 40 80  1  0
 41 81  1  0
 41 82  1  0
 42 83  1  0
 42 84  1  0
 45 85  1  0
 46 86  1  0
 46 87  1  0
 47 88  1  0
 47 89  1  0
 51 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
 54 94  1  0
 54 95  1  0
 55 96  1  0
 55 97  1  0
M  CHG  5   8  -1  12  -1  34  -1  35  -1  58  -1
M  END


  Mrv1533005141521392D          

 58 60  0  0  0  0            999 V2000
    6.1771   -7.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -8.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -9.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935   -7.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080   -8.6494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6225   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3370   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0514   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0514   -7.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659   -8.6494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4804   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1948   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093   -8.2369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3382   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0527   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7672   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4817   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1961   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9106   -8.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1961   -7.4119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.0527   -9.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238   -9.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -7.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357   -8.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -7.8244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -7.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -7.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -7.8244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -7.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778   -8.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -7.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -9.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -9.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042  -10.4164    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028  -10.2449    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2111  -10.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326  -11.2234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8444   -9.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -9.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -7.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -8.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -7.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -7.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489   -7.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558   -7.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -6.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -6.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -6.9291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -8.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -9.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -8.5389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2087   -8.5389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 17 26  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 36 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 48 54  1  0  0  0  0
 49 55  1  0  0  0  0
 55 56  2  0  0  0  0
 47 56  1  0  0  0  0
 32 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  CHG  5  24  -1  40  -1  42  -1  57  -1  58  -1
M  END
> <DATABASE_ID>
HMDB0304133

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5

> <INCHI_KEY>
OTEACGAEDCIMBS-UHFFFAOYSA-I

> <FORMULA>
C27H39N7O20P3S

> <MOLECULAR_WEIGHT>
906.62

> <EXACT_MASS>
906.121086751

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
80.0045236202449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2-[3-(4-{[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-2-hydroxy-3,3-dimethylbutanamido)propanamido]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoate

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-6.441726098595407

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.901044581545242

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8205143885295345

> <JCHEM_PKA_STRONGEST_BASIC>
4.997962566083324

> <JCHEM_POLAR_SURFACE_AREA>
435.30999999999995

> <JCHEM_REFRACTIVITY>
200.16910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(3-{4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]-2-hydroxy-3,3-dimethylbutanamido}propanamido)ethyl]sulfanyl}-4-hydroxy-6-oxohexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304133
     RDKit          3D
3-hydroxyadipyl-CoA
 97 99  0  0  0  0  0  0  0  0999 V2000
   -0.2840    1.0817   -2.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    0.2110   -1.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -1.1076   -2.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    0.0313   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -0.5729   -0.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.7412    0.4748 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9375   -1.6283    0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -1.5345    1.6619 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2967    0.7240    1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    0.4244    2.3471 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8664    1.1347    3.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601   -1.2304    2.6725 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.9206    0.9186    2.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540    0.3618    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8683    0.9009    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4135    0.3439   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7832    0.3517   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5666   -0.3123   -1.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2869   -1.3378   -1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3419   -1.6347   -2.7030 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3397   -0.7972   -2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6227   -0.6641   -2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1309   -1.5135   -3.9200 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4188    0.2960   -2.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9453    1.1142   -1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6926    0.9755   -0.9535 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8486    0.0328   -1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8297   -0.2947    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6008   -1.6601    1.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7072    0.4564    1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2686    1.4666    2.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0119    1.3666    4.2990 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.5961    0.9711    4.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0296    0.1580    4.9063 O   0  0  0  0  0  1  0  0  0  0  0  0
   -9.4602    2.8127    5.0527 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5958    0.9292   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    2.1974   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549    0.2592   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.8171    0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.9795   -0.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -1.5948    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604   -0.7626    1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284   -0.5190    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -1.0104   -0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723    0.2307    0.8634 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9655    0.5065   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   -0.7722   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9533   -0.5845   -1.6650 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4108    0.1276   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3722    0.2702   -1.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5897    0.5680    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0314    0.9622    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4362    1.9793   -0.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9054   -0.2413    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    0.0990    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1596   -1.1437    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6057   -2.2297    0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5222   -1.0899    0.8853 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5914    2.0699   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    0.5759   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    1.2470   -3.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370   -1.9422   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -1.0762   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -1.3595   -3.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276    1.0115   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -0.6055    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423   -0.7460    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8466    0.6687    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8020    1.9776    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0721    1.4192    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3032   -1.8305   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9468   -1.2263   -4.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7083   -2.4533   -4.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5666    1.8832   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7957   -0.1423    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7148   -1.9055    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1768   -0.2554    2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    1.1245   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    2.6828   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -1.4687   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -1.7852    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -2.5677    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    0.1857    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -1.3803    2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.6146    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178    1.0186   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.1944    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957   -1.3094    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8212   -1.4654   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3032   -0.2211    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9794    1.4827    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0770    1.3837    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7039    2.6721   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6353   -0.9940    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8789   -0.7658   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6413    0.8510    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4997    0.6087    1.8139 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  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 17 70  1  0
 19 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 36 78  1  0
 37 79  1  0
 40 80  1  0
 41 81  1  0
 41 82  1  0
 42 83  1  0
 42 84  1  0
 45 85  1  0
 46 86  1  0
 46 87  1  0
 47 88  1  0
 47 89  1  0
 51 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
 54 94  1  0
 54 95  1  0
 55 96  1  0
 55 97  1  0
M  CHG  5   8  -1  12  -1  34  -1  35  -1  58  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      11.531 -14.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.761 -15.376   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.991 -16.709   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.094 -16.146   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.094 -17.686   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.428 -15.376   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.428 -13.836   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      14.762 -16.146   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      16.095 -15.376   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.429 -16.146   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.763 -15.376   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.763 -13.836   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      20.096 -16.146   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      21.430 -15.376   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.764 -16.146   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      24.097 -15.376   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      25.431 -16.146   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.765 -15.376   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.098 -16.146   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.432 -15.376   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.766 -16.146   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.099 -15.376   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      33.433 -16.146   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      32.099 -13.836   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0      28.098 -17.686   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      25.431 -17.686   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.427 -14.606   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.093 -15.376   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0       6.760 -14.606   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0       7.530 -13.272   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.426 -13.836   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0       4.092 -14.606   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0       3.322 -13.272   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.759 -15.376   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.425 -14.606   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.091 -15.376   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.070 -16.907   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.075 -17.938   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0       0.754 -19.444   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0      -0.752 -19.124   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0       2.261 -19.764   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.434 -20.950   0.000  0.00  0.00           O-1
HETATM   43  C   UNK     0      -1.576 -17.227   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.203 -18.634   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.346 -15.894   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.316 -14.749   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      -3.878 -15.733   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -4.648 -14.399   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.154 -14.719   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.185 -13.575   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      -8.691 -13.895   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      -6.709 -12.110   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      -5.202 -11.790   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      -4.172 -12.934   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      -6.315 -16.251   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      -4.908 -16.877   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.862 -15.939   0.000  0.00  0.00           O-1
HETATM   58  O   UNK     0       5.990 -15.939   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4   27                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19                                                            
CONECT   26   17                                                            
CONECT   27    2   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   58                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34   57                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   46                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   37   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45   36                                                       
CONECT   47   45   48   56                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   50   55                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   48                                                       
CONECT   55   49   56                                                       
CONECT   56   55   47                                                       
CONECT   57   32                                                            
CONECT   58   29                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

COMPND    HMDB0304133
HETATM    1  C1  UNL     1      -0.284   1.082  -2.837  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.330   0.211  -1.742  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.661  -1.108  -2.411  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.574   0.031  -0.560  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.779  -0.573  -0.892  1.00  0.00           O  
HETATM    6  P1  UNL     1      -2.722  -0.741   0.475  1.00  0.00           P  
HETATM    7  O2  UNL     1      -3.938  -1.628   0.216  1.00  0.00           O  
HETATM    8  O3  UNL     1      -1.779  -1.535   1.662  1.00  0.00           O1-
HETATM    9  O4  UNL     1      -3.297   0.724   1.082  1.00  0.00           O  
HETATM   10  P2  UNL     1      -4.338   0.424   2.347  1.00  0.00           P  
HETATM   11  O5  UNL     1      -3.866   1.135   3.598  1.00  0.00           O  
HETATM   12  O6  UNL     1      -4.360  -1.230   2.673  1.00  0.00           O1-
HETATM   13  O7  UNL     1      -5.921   0.919   2.039  1.00  0.00           O  
HETATM   14  C5  UNL     1      -6.454   0.362   0.894  1.00  0.00           C  
HETATM   15  C6  UNL     1      -7.868   0.901   0.759  1.00  0.00           C  
HETATM   16  O8  UNL     1      -8.414   0.344  -0.395  1.00  0.00           O  
HETATM   17  C7  UNL     1      -9.783   0.352  -0.140  1.00  0.00           C  
HETATM   18  N1  UNL     1     -10.567  -0.312  -1.122  1.00  0.00           N  
HETATM   19  C8  UNL     1     -10.287  -1.338  -1.928  1.00  0.00           C  
HETATM   20  N2  UNL     1     -11.342  -1.635  -2.703  1.00  0.00           N  
HETATM   21  C9  UNL     1     -12.340  -0.797  -2.410  1.00  0.00           C  
HETATM   22  C10 UNL     1     -13.623  -0.664  -2.899  1.00  0.00           C  
HETATM   23  N3  UNL     1     -14.131  -1.513  -3.920  1.00  0.00           N  
HETATM   24  N4  UNL     1     -14.419   0.296  -2.399  1.00  0.00           N  
HETATM   25  C11 UNL     1     -13.945   1.114  -1.423  1.00  0.00           C  
HETATM   26  N5  UNL     1     -12.693   0.976  -0.954  1.00  0.00           N  
HETATM   27  C12 UNL     1     -11.849   0.033  -1.416  1.00  0.00           C  
HETATM   28  C13 UNL     1      -9.830  -0.295   1.228  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.601  -1.660   1.172  1.00  0.00           O  
HETATM   30  C14 UNL     1      -8.707   0.456   1.919  1.00  0.00           C  
HETATM   31  O10 UNL     1      -9.269   1.467   2.645  1.00  0.00           O  
HETATM   32  P3  UNL     1      -9.012   1.367   4.299  1.00  0.00           P  
HETATM   33  O11 UNL     1      -7.596   0.971   4.645  1.00  0.00           O  
HETATM   34  O12 UNL     1     -10.030   0.158   4.906  1.00  0.00           O1-
HETATM   35  O13 UNL     1      -9.460   2.813   5.053  1.00  0.00           O1-
HETATM   36  C15 UNL     1       1.596   0.929  -1.313  1.00  0.00           C  
HETATM   37  O14 UNL     1       1.149   2.197  -0.864  1.00  0.00           O  
HETATM   38  C16 UNL     1       2.255   0.259  -0.172  1.00  0.00           C  
HETATM   39  O15 UNL     1       2.231   0.817   0.970  1.00  0.00           O  
HETATM   40  N6  UNL     1       2.929  -0.979  -0.242  1.00  0.00           N  
HETATM   41  C17 UNL     1       3.557  -1.595   0.902  1.00  0.00           C  
HETATM   42  C18 UNL     1       4.660  -0.763   1.508  1.00  0.00           C  
HETATM   43  C19 UNL     1       5.728  -0.519   0.520  1.00  0.00           C  
HETATM   44  O16 UNL     1       5.579  -1.010  -0.650  1.00  0.00           O  
HETATM   45  N7  UNL     1       6.872   0.231   0.863  1.00  0.00           N  
HETATM   46  C20 UNL     1       7.965   0.507  -0.057  1.00  0.00           C  
HETATM   47  C21 UNL     1       8.595  -0.772  -0.522  1.00  0.00           C  
HETATM   48  S1  UNL     1       9.953  -0.584  -1.665  1.00  0.00           S  
HETATM   49  C22 UNL     1      11.411   0.128  -0.974  1.00  0.00           C  
HETATM   50  O17 UNL     1      12.372   0.270  -1.729  1.00  0.00           O  
HETATM   51  C23 UNL     1      11.590   0.568   0.426  1.00  0.00           C  
HETATM   52  C24 UNL     1      13.031   0.962   0.686  1.00  0.00           C  
HETATM   53  O18 UNL     1      13.436   1.979  -0.149  1.00  0.00           O  
HETATM   54  C25 UNL     1      13.905  -0.241   0.581  1.00  0.00           C  
HETATM   55  C26 UNL     1      15.369   0.099   0.832  1.00  0.00           C  
HETATM   56  C27 UNL     1      16.160  -1.144   0.711  1.00  0.00           C  
HETATM   57  O19 UNL     1      15.606  -2.230   0.454  1.00  0.00           O  
HETATM   58  O20 UNL     1      17.522  -1.090   0.885  1.00  0.00           O1-
HETATM   59  H1  UNL     1      -0.591   2.070  -2.430  1.00  0.00           H  
HETATM   60  H2  UNL     1      -1.167   0.576  -3.296  1.00  0.00           H  
HETATM   61  H3  UNL     1       0.503   1.247  -3.594  1.00  0.00           H  
HETATM   62  H4  UNL     1       0.737  -1.942  -1.696  1.00  0.00           H  
HETATM   63  H5  UNL     1       1.583  -1.076  -3.006  1.00  0.00           H  
HETATM   64  H6  UNL     1      -0.172  -1.360  -3.145  1.00  0.00           H  
HETATM   65  H7  UNL     1      -0.828   1.011  -0.110  1.00  0.00           H  
HETATM   66  H8  UNL     1      -0.054  -0.606   0.177  1.00  0.00           H  
HETATM   67  H9  UNL     1      -6.442  -0.746   0.920  1.00  0.00           H  
HETATM   68  H10 UNL     1      -5.847   0.669   0.017  1.00  0.00           H  
HETATM   69  H11 UNL     1      -7.802   1.978   0.618  1.00  0.00           H  
HETATM   70  H12 UNL     1     -10.072   1.419   0.011  1.00  0.00           H  
HETATM   71  H13 UNL     1      -9.303  -1.831  -1.912  1.00  0.00           H  
HETATM   72  H14 UNL     1     -14.947  -1.226  -4.498  1.00  0.00           H  
HETATM   73  H15 UNL     1     -13.708  -2.453  -4.128  1.00  0.00           H  
HETATM   74  H16 UNL     1     -14.567   1.883  -1.014  1.00  0.00           H  
HETATM   75  H17 UNL     1     -10.796  -0.142   1.742  1.00  0.00           H  
HETATM   76  H18 UNL     1      -8.715  -1.906   0.816  1.00  0.00           H  
HETATM   77  H19 UNL     1      -8.177  -0.255   2.587  1.00  0.00           H  
HETATM   78  H20 UNL     1       2.270   1.125  -2.165  1.00  0.00           H  
HETATM   79  H21 UNL     1       1.958   2.683  -0.589  1.00  0.00           H  
HETATM   80  H22 UNL     1       2.984  -1.469  -1.155  1.00  0.00           H  
HETATM   81  H23 UNL     1       2.742  -1.785   1.645  1.00  0.00           H  
HETATM   82  H24 UNL     1       3.997  -2.568   0.605  1.00  0.00           H  
HETATM   83  H25 UNL     1       4.267   0.186   1.862  1.00  0.00           H  
HETATM   84  H26 UNL     1       5.090  -1.380   2.348  1.00  0.00           H  
HETATM   85  H27 UNL     1       6.941   0.615   1.846  1.00  0.00           H  
HETATM   86  H28 UNL     1       7.518   1.019  -0.963  1.00  0.00           H  
HETATM   87  H29 UNL     1       8.675   1.194   0.424  1.00  0.00           H  
HETATM   88  H30 UNL     1       8.996  -1.309   0.386  1.00  0.00           H  
HETATM   89  H31 UNL     1       7.821  -1.465  -0.951  1.00  0.00           H  
HETATM   90  H32 UNL     1      11.303  -0.221   1.163  1.00  0.00           H  
HETATM   91  H33 UNL     1      10.979   1.483   0.615  1.00  0.00           H  
HETATM   92  H34 UNL     1      13.077   1.384   1.738  1.00  0.00           H  
HETATM   93  H35 UNL     1      12.704   2.672  -0.181  1.00  0.00           H  
HETATM   94  H36 UNL     1      13.635  -0.994   1.381  1.00  0.00           H  
HETATM   95  H37 UNL     1      13.879  -0.766  -0.384  1.00  0.00           H  
HETATM   96  H38 UNL     1      15.641   0.851   0.041  1.00  0.00           H  
HETATM   97  H39 UNL     1      15.500   0.609   1.814  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    4   36
CONECT    3   62   63   64
CONECT    4    5   65   66
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    9   10
CONECT   10   11   11   12   13
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   36   37   38   78
CONECT   37   79
CONECT   38   39   39   40
CONECT   40   41   80
CONECT   41   42   81   82
CONECT   42   43   83   84
CONECT   43   44   44   45
CONECT   45   46   85
CONECT   46   47   86   87
CONECT   47   48   88   89
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   90   91
CONECT   52   53   54   92
CONECT   53   93
CONECT   54   55   94   95
CONECT   55   56   96   97
CONECT   56   57   57   58
END

HMDB0304133
     RDKit          3D
3-hydroxyadipyl-CoA
 97 99  0  0  0  0  0  0  0  0999 V2000
   -0.2840    1.0817   -2.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    0.2110   -1.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -1.1076   -2.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    0.0313   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -0.5729   -0.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.7412    0.4748 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9375   -1.6283    0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -1.5345    1.6619 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2967    0.7240    1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    0.4244    2.3471 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8664    1.1347    3.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601   -1.2304    2.6725 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.9206    0.9186    2.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540    0.3618    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8683    0.9009    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4135    0.3439   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7832    0.3517   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5666   -0.3123   -1.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2869   -1.3378   -1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3419   -1.6347   -2.7030 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3397   -0.7972   -2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6227   -0.6641   -2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1309   -1.5135   -3.9200 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4188    0.2960   -2.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9453    1.1142   -1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6926    0.9755   -0.9535 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8486    0.0328   -1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8297   -0.2947    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6008   -1.6601    1.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7072    0.4564    1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2686    1.4666    2.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0119    1.3666    4.2990 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.5961    0.9711    4.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0296    0.1580    4.9063 O   0  0  0  0  0  1  0  0  0  0  0  0
   -9.4602    2.8127    5.0527 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5958    0.9292   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    2.1974   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549    0.2592   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.8171    0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.9795   -0.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -1.5948    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604   -0.7626    1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284   -0.5190    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -1.0104   -0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723    0.2307    0.8634 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9655    0.5065   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   -0.7722   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9533   -0.5845   -1.6650 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4108    0.1276   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3722    0.2702   -1.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5897    0.5680    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0314    0.9622    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4362    1.9793   -0.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9054   -0.2413    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    0.0990    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1596   -1.1437    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6057   -2.2297    0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5222   -1.0899    0.8853 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5914    2.0699   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    0.5759   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    1.2470   -3.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370   -1.9422   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -1.0762   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -1.3595   -3.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276    1.0115   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -0.6055    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423   -0.7460    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8466    0.6687    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8020    1.9776    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0721    1.4192    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3032   -1.8305   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9468   -1.2263   -4.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7083   -2.4533   -4.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5666    1.8832   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7957   -0.1423    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7148   -1.9055    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1768   -0.2554    2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    1.1245   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    2.6828   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -1.4687   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -1.7852    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -2.5677    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    0.1857    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -1.3803    2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.6146    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178    1.0186   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.1944    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957   -1.3094    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8212   -1.4654   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3032   -0.2211    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9794    1.4827    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0770    1.3837    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7039    2.6721   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6353   -0.9940    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8789   -0.7658   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6413    0.8510    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4997    0.6087    1.8139 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  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 17 70  1  0
 19 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 36 78  1  0
 37 79  1  0
 40 80  1  0
 41 81  1  0
 41 82  1  0
 42 83  1  0
 42 84  1  0
 45 85  1  0
 46 86  1  0
 46 87  1  0
 47 88  1  0
 47 89  1  0
 51 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
 54 94  1  0
 54 95  1  0
 55 96  1  0
 55 97  1  0
M  CHG  5   8  -1  12  -1  34  -1  35  -1  58  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoic acid	Generator
6-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulphanyl)-4-hydroxy-6-oxohexanoate	Generator
6-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulphanyl)-4-hydroxy-6-oxohexanoic acid	Generator

Chemical Formula

C₂₇H₃₉N₇O₂₀P₃S

Average Molecular Weight

906.62

Monoisotopic Molecular Weight

906.121086751

IUPAC Name

6-({2-[3-(4-{[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-2-hydroxy-3,3-dimethylbutanamido)propanamido]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoate

Traditional Name

6-{[2-(3-{4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]-2-hydroxy-3,3-dimethylbutanamido}propanamido)ethyl]sulfanyl}-4-hydroxy-6-oxohexanoate

CAS Registry Number

Not Available

SMILES

CC(C)(COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC([O-])=O

InChI Identifier

InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5

InChI Key

OTEACGAEDCIMBS-UHFFFAOYSA-I

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
Imidazopyrimidine
Purine
Aminopyrimidine
Monocyclic benzene moiety
Fatty amide
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Imidolactam
Phosphoric acid ester
Benzenoid
Alkyl phosphate
Pyrimidine
Tetrahydrofuran
Azole
Heteroaromatic compound
Imidazole
Thiocarboxylic acid ester
Carbothioic s-ester
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Thiocarboxylic acid or derivatives
Sulfenyl compound
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Azacycle
Hydrocarbon derivative
Alcohol
Organic oxide
Aromatic alcohol
Organopnictogen compound
Carbonyl group
Primary amine
Organonitrogen compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Amine
Organic oxygen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acyl-CoA(4-) (CHEBI:71294 )

Ontology

Not Available

Physical Properties

State

Not Available

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
logP	-0.46	ALOGPS
logP	-6.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	435.31 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	200.17 m³·mol⁻¹	ChemAxon
Polarizability	80 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	258.66	32859911
AllCCS	[M+H-H2O]+	259.196	32859911
AllCCS	[M+Na]+	257.946	32859911
AllCCS	[M+NH4]+	258.113	32859911
AllCCS	[M-H]-	258.264	32859911
AllCCS	[M+Na-2H]-	261.77	32859911
AllCCS	[M+HCOO]-	265.69	32859911
DeepCCS	[M+H]+	254.298	30932474
DeepCCS	[M-H]-	252.645	30932474
DeepCCS	[M-2H]-	286.681	30932474
DeepCCS	[M+Na]+	260.455	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

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

FDB030430

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for 3-hydroxyadipyl-CoA (HMDB0304133)

MOL for HMDB0304133 (3-hydroxyadipyl-CoA)

3D MOL for HMDB0304133 (3-hydroxyadipyl-CoA)

3D SDF for HMDB0304133 (3-hydroxyadipyl-CoA)

3D-SDF for HMDB0304133 (3-hydroxyadipyl-CoA)

PDB for HMDB0304133 (3-hydroxyadipyl-CoA)

3D PDB for HMDB0304133 (3-hydroxyadipyl-CoA)

SMILES for HMDB0304133 (3-hydroxyadipyl-CoA)

INCHI for HMDB0304133 (3-hydroxyadipyl-CoA)

Structure for HMDB0304133 (3-hydroxyadipyl-CoA)

3D Structure for HMDB0304133 (3-hydroxyadipyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices