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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:57:50 UTC

Update Date

2022-03-07 03:17:39 UTC

HMDB ID

HMDB0060140

Secondary Accession Numbers

HMDB60140

Metabolite Identification

Common Name

4-Hydroxybenoyl-CoA

Description

4-Hydroxybenoyl-CoA 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. 4-Hydroxybenoyl-CoA is a strong basic compound (based on its pKa).

Structure

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


  Mrv0541 02231215372D          

 57 60  0  0  1  0            999 V2000
   10.3136   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9477   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5818   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2083   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217   -0.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7823   -1.0386    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    8.1482   -1.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4164   -0.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0429   -1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3563   -0.9471    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    5.8989   -1.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137   -0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697   -0.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437   -0.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4700   -0.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4158    0.6490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1292    1.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101    0.4261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    0.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240    0.6331    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -0.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    0.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -0.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -0.5349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    0.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    1.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    1.3893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6871   -0.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7399    0.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3737   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3209   -1.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1131   -0.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7997   -0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5391   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2257   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1729   -1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9651   -0.6726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6517   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3911   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0777   -1.2215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8172   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8700   -0.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5038   -1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2432   -0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9298   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8770   -2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5636   -2.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1375   -2.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4509   -2.1363    0.0000 C   0  0  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
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  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  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 26 35  1  0  0  0  0
 29 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 51 57  1  0  0  0  0
M  END

HMDB0060140
     RDKit          3D
4-Hydroxybenoyl-CoA
 97100  0  0  0  0  0  0  0  0999 V2000
    0.9315    1.2619    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -0.1696    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -1.0206    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -0.2935   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217    0.1337   -0.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709    0.0423   -2.3814 P   0  0  1  0  0  5  0  0  0  0  0  0
   -2.2967    1.4476   -2.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827   -0.5743   -3.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -0.9866   -2.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -1.0084   -0.6314 P   0  0  1  0  0  5  0  0  0  0  0  0
   -3.6465   -2.4135   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -0.0191    0.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -0.5427   -0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385   -0.1911   -1.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3028    0.2272   -1.8220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0151   -0.8413   -1.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9901   -0.3688   -0.4781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4717   -1.3673    0.4281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7647   -2.0133    1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5335   -2.8983    2.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7734   -2.8061    1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9223   -3.4750    1.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9786   -4.4633    2.9131 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0519   -3.1830    1.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0073   -2.2563    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8862   -1.5915   -0.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7417   -1.8582    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3255    0.7981    0.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1970    1.6785    0.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4968    1.3870   -0.8979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9907    2.5146   -1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0615    3.8820   -1.3915 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1094    4.5910   -0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3456    4.9652   -2.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310    3.3791   -1.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -0.6468    0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4848   -1.9579   -0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    0.2582   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    1.4858   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812   -0.2589   -1.5534 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523    0.5688   -2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    1.2360   -1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918    0.1807   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -1.0171   -0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    0.6122    0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6300   -0.3102    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4487   -1.1604   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5134   -0.1997   -1.0884 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8337    0.6818   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4366    1.5144   -1.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    0.6888    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4507    1.5867    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0511    1.6026    2.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855    0.7445    3.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2677    0.7328    4.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6873   -0.1457    3.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0767   -0.1600    1.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    1.4224    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    1.9955   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    1.4523    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -0.3904    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -1.8298    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -1.4463    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -1.3390   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    0.4003   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -0.0986   -4.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    0.8860    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018   -1.0887   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883    0.5961   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5912    0.4584   -2.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8513   -0.0444   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7110   -1.9092    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6456   -5.4366    2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3593   -4.2232    3.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9586   -2.0584   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6849    0.3731    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7593    2.0864    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006    1.6380   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2915    5.2435   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    4.1552   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -0.6212    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -2.0682   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467   -1.2890   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647    1.3839   -2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778   -0.0013   -3.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595    1.8278   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242    1.8937   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9597    1.6502    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2762    0.2419    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9795   -0.9706    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629   -1.7004   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9177   -1.9849    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7504    2.2728    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8476    2.3089    2.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9143    1.2983    5.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3620   -0.8495    3.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3118   -0.8939    1.7572 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
  6  5  1  1
  6  7  2  0
  6  8  1  0
  6  9  1  0
 10  9  1  6
 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  2  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 30 15  1  0
 57 51  1  0
 27 18  1  0
 27 21  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  8 66  1  0
 12 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  6
 17 71  1  6
 19 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 28 76  1  1
 29 77  1  0
 30 78  1  1
 34 79  1  0
 35 80  1  0
 36 81  1  1
 37 82  1  0
 40 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 45 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 52 93  1  0
 53 94  1  0
 55 95  1  0
 56 96  1  0
 57 97  1  0
M  END


  Mrv0541 02231215372D          

 57 60  0  0  1  0            999 V2000
   10.3136   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9477   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5818   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2083   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217   -0.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7823   -1.0386    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    8.1482   -1.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4164   -0.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0429   -1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3563   -0.9471    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    5.8989   -1.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137   -0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697   -0.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437   -0.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4700   -0.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4158    0.6490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1292    1.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101    0.4261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    0.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240    0.6331    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -0.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    0.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -0.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -0.5349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    0.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    1.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    1.3893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6871   -0.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7399    0.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3737   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3209   -1.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1131   -0.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7997   -0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5391   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2257   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1729   -1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9651   -0.6726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6517   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3911   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0777   -1.2215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8172   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8700   -0.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5038   -1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2432   -0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9298   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8770   -2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5636   -2.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1375   -2.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4509   -2.1363    0.0000 C   0  0  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
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  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  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 26 35  1  0  0  0  0
 29 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 51 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060140

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1

> <INCHI_KEY>
LTVXPVBFJBTNIJ-TYHXJLICSA-N

> <FORMULA>
C28H40N7O18P3S

> <MOLECULAR_WEIGHT>
887.64

> <EXACT_MASS>
887.136337737

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
79.89618342299363

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-5.224601853758654

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334044552982194

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479560347554

> <JCHEM_PKA_STRONGEST_BASIC>
4.945959617701819

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999996

> <JCHEM_REFRACTIVITY>
194.8594

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxybenzoyl coenzyme A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060140
     RDKit          3D
4-Hydroxybenoyl-CoA
 97100  0  0  0  0  0  0  0  0999 V2000
    0.9315    1.2619    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -0.1696    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -1.0206    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -0.2935   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217    0.1337   -0.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709    0.0423   -2.3814 P   0  0  1  0  0  5  0  0  0  0  0  0
   -2.2967    1.4476   -2.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827   -0.5743   -3.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -0.9866   -2.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -1.0084   -0.6314 P   0  0  1  0  0  5  0  0  0  0  0  0
   -3.6465   -2.4135   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -0.0191    0.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -0.5427   -0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385   -0.1911   -1.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3028    0.2272   -1.8220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0151   -0.8413   -1.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9901   -0.3688   -0.4781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4717   -1.3673    0.4281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7647   -2.0133    1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5335   -2.8983    2.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7734   -2.8061    1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9223   -3.4750    1.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9786   -4.4633    2.9131 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0519   -3.1830    1.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0073   -2.2563    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8862   -1.5915   -0.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7417   -1.8582    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3255    0.7981    0.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1970    1.6785    0.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4968    1.3870   -0.8979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9907    2.5146   -1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0615    3.8820   -1.3915 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1094    4.5910   -0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3456    4.9652   -2.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310    3.3791   -1.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -0.6468    0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4848   -1.9579   -0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    0.2582   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    1.4858   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812   -0.2589   -1.5534 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523    0.5688   -2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    1.2360   -1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918    0.1807   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -1.0171   -0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    0.6122    0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6300   -0.3102    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4487   -1.1604   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5134   -0.1997   -1.0884 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8337    0.6818   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4366    1.5144   -1.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    0.6888    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4507    1.5867    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0511    1.6026    2.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855    0.7445    3.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2677    0.7328    4.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6873   -0.1457    3.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0767   -0.1600    1.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    1.4224    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    1.9955   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    1.4523    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -0.3904    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -1.8298    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -1.4463    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -1.3390   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    0.4003   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -0.0986   -4.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    0.8860    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018   -1.0887   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883    0.5961   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5912    0.4584   -2.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8513   -0.0444   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7110   -1.9092    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6456   -5.4366    2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3593   -4.2232    3.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9586   -2.0584   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6849    0.3731    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7593    2.0864    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006    1.6380   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2915    5.2435   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    4.1552   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -0.6212    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -2.0682   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467   -1.2890   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647    1.3839   -2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778   -0.0013   -3.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595    1.8278   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242    1.8937   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9597    1.6502    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2762    0.2419    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9795   -0.9706    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629   -1.7004   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9177   -1.9849    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7504    2.2728    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8476    2.3089    2.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9143    1.2983    5.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3620   -0.8495    3.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3118   -0.8939    1.7572 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
  6  5  1  1
  6  7  2  0
  6  8  1  0
  6  9  1  0
 10  9  1  6
 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  2  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 30 15  1  0
 57 51  1  0
 27 18  1  0
 27 21  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  8 66  1  0
 12 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  6
 17 71  1  6
 19 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 28 76  1  1
 29 77  1  0
 30 78  1  1
 34 79  1  0
 35 80  1  0
 36 81  1  1
 37 82  1  0
 40 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 45 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 52 93  1  0
 53 94  1  0
 55 95  1  0
 56 96  1  0
 57 97  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      19.252  -2.807   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.569  -1.426   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.886  -0.046   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.189  -2.109   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.907  -1.256   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      14.527  -1.939   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      15.210  -3.319   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.844  -0.558   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      13.147  -2.622   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      11.865  -1.768   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      11.011  -3.050   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.719  -0.486   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.583  -0.914   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.203  -1.597   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.922  -0.743   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.477  -1.278   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.522  -0.070   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.376   1.211   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.841   2.656   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.859   0.795   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.067   1.751   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      10.498   1.182   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0       9.929  -0.249   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.067   2.613   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.929   0.613   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       3.984  -0.133   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       3.130  -1.415   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       1.647  -0.998   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       1.584   0.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.399   1.523   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.045   0.988   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.658   3.041   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.102   3.576   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       3.287   2.593   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       3.028   1.075   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.949  -0.743   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      20.048   0.794   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      21.231  -1.597   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.132  -3.134   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      22.611  -0.914   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      23.893  -1.768   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.273  -1.085   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.555  -1.939   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      26.456  -3.476   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      27.935  -1.256   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      29.217  -2.109   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      30.597  -1.426   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0      31.878  -2.280   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      33.259  -1.597   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      33.357  -0.060   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      34.540  -2.451   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      35.921  -1.768   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      37.202  -2.622   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      37.104  -4.159   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      38.385  -5.012   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      35.723  -4.842   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      34.442  -3.988   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   36                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   17   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   26   29                                                  
CONECT   36    2   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   57                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   51                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

COMPND    HMDB0060140
HETATM    1  C1  UNL     1       0.932   1.262   0.787  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.959  -0.170   0.305  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.211  -1.021   1.308  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.298  -0.294  -1.057  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.022   0.134  -0.930  1.00  0.00           O  
HETATM    6  P1  UNL     1      -1.871   0.042  -2.381  1.00  0.00           P  
HETATM    7  O2  UNL     1      -2.297   1.448  -2.742  1.00  0.00           O  
HETATM    8  O3  UNL     1      -0.883  -0.574  -3.608  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.203  -0.987  -2.223  1.00  0.00           O  
HETATM   10  P2  UNL     1      -3.773  -1.008  -0.631  1.00  0.00           P  
HETATM   11  O5  UNL     1      -3.647  -2.414  -0.093  1.00  0.00           O  
HETATM   12  O6  UNL     1      -2.813  -0.019   0.361  1.00  0.00           O  
HETATM   13  O7  UNL     1      -5.379  -0.543  -0.603  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.838  -0.191  -1.891  1.00  0.00           C  
HETATM   15  C6  UNL     1      -7.303   0.227  -1.822  1.00  0.00           C  
HETATM   16  O8  UNL     1      -8.015  -0.841  -1.339  1.00  0.00           O  
HETATM   17  C7  UNL     1      -8.990  -0.369  -0.478  1.00  0.00           C  
HETATM   18  N1  UNL     1      -9.472  -1.367   0.428  1.00  0.00           N  
HETATM   19  C8  UNL     1      -8.765  -2.013   1.345  1.00  0.00           C  
HETATM   20  N2  UNL     1      -9.533  -2.898   2.038  1.00  0.00           N  
HETATM   21  C9  UNL     1     -10.773  -2.806   1.538  1.00  0.00           C  
HETATM   22  C10 UNL     1     -11.922  -3.475   1.878  1.00  0.00           C  
HETATM   23  N3  UNL     1     -11.979  -4.463   2.913  1.00  0.00           N  
HETATM   24  N4  UNL     1     -13.052  -3.183   1.202  1.00  0.00           N  
HETATM   25  C11 UNL     1     -13.007  -2.256   0.230  1.00  0.00           C  
HETATM   26  N5  UNL     1     -11.886  -1.591  -0.115  1.00  0.00           N  
HETATM   27  C12 UNL     1     -10.742  -1.858   0.539  1.00  0.00           C  
HETATM   28  C13 UNL     1      -8.326   0.798   0.208  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.197   1.679   0.789  1.00  0.00           O  
HETATM   30  C14 UNL     1      -7.497   1.387  -0.898  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.991   2.515  -1.463  1.00  0.00           O  
HETATM   32  P3  UNL     1      -7.062   3.882  -1.392  1.00  0.00           P  
HETATM   33  O11 UNL     1      -7.109   4.591  -0.056  1.00  0.00           O  
HETATM   34  O12 UNL     1      -7.346   4.965  -2.652  1.00  0.00           O  
HETATM   35  O13 UNL     1      -5.431   3.379  -1.580  1.00  0.00           O  
HETATM   36  C15 UNL     1       2.389  -0.647   0.273  1.00  0.00           C  
HETATM   37  O14 UNL     1       2.485  -1.958  -0.163  1.00  0.00           O  
HETATM   38  C16 UNL     1       3.275   0.258  -0.515  1.00  0.00           C  
HETATM   39  O15 UNL     1       3.290   1.486  -0.235  1.00  0.00           O  
HETATM   40  N6  UNL     1       4.081  -0.259  -1.553  1.00  0.00           N  
HETATM   41  C17 UNL     1       4.952   0.569  -2.338  1.00  0.00           C  
HETATM   42  C18 UNL     1       5.974   1.236  -1.455  1.00  0.00           C  
HETATM   43  C19 UNL     1       6.792   0.181  -0.745  1.00  0.00           C  
HETATM   44  O16 UNL     1       6.534  -1.017  -0.979  1.00  0.00           O  
HETATM   45  N7  UNL     1       7.798   0.612   0.140  1.00  0.00           N  
HETATM   46  C20 UNL     1       8.630  -0.310   0.857  1.00  0.00           C  
HETATM   47  C21 UNL     1       9.449  -1.160  -0.077  1.00  0.00           C  
HETATM   48  S1  UNL     1      10.513  -0.200  -1.088  1.00  0.00           S  
HETATM   49  C22 UNL     1      11.834   0.682  -0.445  1.00  0.00           C  
HETATM   50  O17 UNL     1      12.437   1.514  -1.279  1.00  0.00           O  
HETATM   51  C23 UNL     1      12.421   0.689   0.867  1.00  0.00           C  
HETATM   52  C24 UNL     1      13.451   1.587   1.189  1.00  0.00           C  
HETATM   53  C25 UNL     1      14.051   1.603   2.425  1.00  0.00           C  
HETATM   54  C26 UNL     1      13.685   0.744   3.425  1.00  0.00           C  
HETATM   55  O18 UNL     1      14.268   0.733   4.680  1.00  0.00           O  
HETATM   56  C27 UNL     1      12.687  -0.146   3.153  1.00  0.00           C  
HETATM   57  C28 UNL     1      12.077  -0.160   1.891  1.00  0.00           C  
HETATM   58  H1  UNL     1       1.763   1.422   1.531  1.00  0.00           H  
HETATM   59  H2  UNL     1       1.010   1.995  -0.037  1.00  0.00           H  
HETATM   60  H3  UNL     1      -0.028   1.452   1.338  1.00  0.00           H  
HETATM   61  H4  UNL     1      -0.530  -0.390   1.849  1.00  0.00           H  
HETATM   62  H5  UNL     1      -0.309  -1.830   0.777  1.00  0.00           H  
HETATM   63  H6  UNL     1       0.925  -1.446   2.017  1.00  0.00           H  
HETATM   64  H7  UNL     1       0.374  -1.339  -1.403  1.00  0.00           H  
HETATM   65  H8  UNL     1       0.821   0.400  -1.747  1.00  0.00           H  
HETATM   66  H9  UNL     1      -1.137  -0.099  -4.455  1.00  0.00           H  
HETATM   67  H10 UNL     1      -3.237   0.886   0.372  1.00  0.00           H  
HETATM   68  H11 UNL     1      -5.702  -1.089  -2.513  1.00  0.00           H  
HETATM   69  H12 UNL     1      -5.188   0.596  -2.273  1.00  0.00           H  
HETATM   70  H13 UNL     1      -7.591   0.458  -2.882  1.00  0.00           H  
HETATM   71  H14 UNL     1      -9.851  -0.044  -1.112  1.00  0.00           H  
HETATM   72  H15 UNL     1      -7.711  -1.909   1.575  1.00  0.00           H  
HETATM   73  H16 UNL     1     -11.646  -5.437   2.763  1.00  0.00           H  
HETATM   74  H17 UNL     1     -12.359  -4.223   3.846  1.00  0.00           H  
HETATM   75  H18 UNL     1     -13.959  -2.058  -0.287  1.00  0.00           H  
HETATM   76  H19 UNL     1      -7.685   0.373   1.013  1.00  0.00           H  
HETATM   77  H20 UNL     1      -8.759   2.086   1.571  1.00  0.00           H  
HETATM   78  H21 UNL     1      -6.501   1.638  -0.463  1.00  0.00           H  
HETATM   79  H22 UNL     1      -8.291   5.244  -2.656  1.00  0.00           H  
HETATM   80  H23 UNL     1      -4.838   4.155  -1.730  1.00  0.00           H  
HETATM   81  H24 UNL     1       2.752  -0.621   1.333  1.00  0.00           H  
HETATM   82  H25 UNL     1       2.272  -2.068  -1.111  1.00  0.00           H  
HETATM   83  H26 UNL     1       4.047  -1.289  -1.765  1.00  0.00           H  
HETATM   84  H27 UNL     1       4.365   1.384  -2.834  1.00  0.00           H  
HETATM   85  H28 UNL     1       5.478  -0.001  -3.115  1.00  0.00           H  
HETATM   86  H29 UNL     1       6.660   1.828  -2.124  1.00  0.00           H  
HETATM   87  H30 UNL     1       5.524   1.894  -0.702  1.00  0.00           H  
HETATM   88  H31 UNL     1       7.960   1.650   0.294  1.00  0.00           H  
HETATM   89  H32 UNL     1       9.276   0.242   1.543  1.00  0.00           H  
HETATM   90  H33 UNL     1       7.980  -0.971   1.497  1.00  0.00           H  
HETATM   91  H34 UNL     1       8.663  -1.700  -0.746  1.00  0.00           H  
HETATM   92  H35 UNL     1       9.918  -1.985   0.509  1.00  0.00           H  
HETATM   93  H36 UNL     1      13.750   2.273   0.409  1.00  0.00           H  
HETATM   94  H37 UNL     1      14.848   2.309   2.648  1.00  0.00           H  
HETATM   95  H38 UNL     1      13.914   1.298   5.448  1.00  0.00           H  
HETATM   96  H39 UNL     1      12.362  -0.850   3.918  1.00  0.00           H  
HETATM   97  H40 UNL     1      11.312  -0.894   1.757  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    4   36
CONECT    3   61   62   63
CONECT    4    5   64   65
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   66
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   67
CONECT   13   14
CONECT   14   15   68   69
CONECT   15   16   30   70
CONECT   16   17
CONECT   17   18   28   71
CONECT   18   19   27
CONECT   19   20   20   72
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   73   74
CONECT   24   25   25
CONECT   25   26   75
CONECT   26   27   27
CONECT   28   29   30   76
CONECT   29   77
CONECT   30   31   78
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   79
CONECT   35   80
CONECT   36   37   38   81
CONECT   37   82
CONECT   38   39   39   40
CONECT   40   41   83
CONECT   41   42   84   85
CONECT   42   43   86   87
CONECT   43   44   44   45
CONECT   45   46   88
CONECT   46   47   89   90
CONECT   47   48   91   92
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   52   57
CONECT   52   53   93
CONECT   53   54   54   94
CONECT   54   55   56
CONECT   55   95
CONECT   56   57   57   96
CONECT   57   97
END

HMDB0060140
     RDKit          3D
4-Hydroxybenoyl-CoA
 97100  0  0  0  0  0  0  0  0999 V2000
    0.9315    1.2619    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -0.1696    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -1.0206    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -0.2935   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217    0.1337   -0.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709    0.0423   -2.3814 P   0  0  1  0  0  5  0  0  0  0  0  0
   -2.2967    1.4476   -2.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827   -0.5743   -3.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -0.9866   -2.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -1.0084   -0.6314 P   0  0  1  0  0  5  0  0  0  0  0  0
   -3.6465   -2.4135   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -0.0191    0.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -0.5427   -0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385   -0.1911   -1.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3028    0.2272   -1.8220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0151   -0.8413   -1.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9901   -0.3688   -0.4781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4717   -1.3673    0.4281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7647   -2.0133    1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5335   -2.8983    2.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7734   -2.8061    1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9223   -3.4750    1.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9786   -4.4633    2.9131 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0519   -3.1830    1.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0073   -2.2563    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8862   -1.5915   -0.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7417   -1.8582    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3255    0.7981    0.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1970    1.6785    0.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4968    1.3870   -0.8979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9907    2.5146   -1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0615    3.8820   -1.3915 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1094    4.5910   -0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3456    4.9652   -2.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310    3.3791   -1.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -0.6468    0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4848   -1.9579   -0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    0.2582   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    1.4858   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812   -0.2589   -1.5534 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523    0.5688   -2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    1.2360   -1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918    0.1807   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -1.0171   -0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    0.6122    0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6300   -0.3102    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4487   -1.1604   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5134   -0.1997   -1.0884 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8337    0.6818   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4366    1.5144   -1.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    0.6888    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4507    1.5867    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0511    1.6026    2.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855    0.7445    3.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2677    0.7328    4.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6873   -0.1457    3.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0767   -0.1600    1.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    1.4224    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    1.9955   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    1.4523    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -0.3904    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -1.8298    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -1.4463    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -1.3390   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    0.4003   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -0.0986   -4.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    0.8860    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018   -1.0887   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883    0.5961   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5912    0.4584   -2.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8513   -0.0444   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7110   -1.9092    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6456   -5.4366    2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3593   -4.2232    3.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9586   -2.0584   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6849    0.3731    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7593    2.0864    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006    1.6380   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2915    5.2435   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    4.1552   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -0.6212    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -2.0682   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467   -1.2890   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647    1.3839   -2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778   -0.0013   -3.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595    1.8278   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242    1.8937   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9597    1.6502    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2762    0.2419    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9795   -0.9706    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629   -1.7004   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9177   -1.9849    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7504    2.2728    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8476    2.3089    2.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9143    1.2983    5.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3620   -0.8495    3.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3118   -0.8939    1.7572 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
  6  5  1  1
  6  7  2  0
  6  8  1  0
  6  9  1  0
 10  9  1  6
 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  2  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 30 15  1  0
 57 51  1  0
 27 18  1  0
 27 21  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  8 66  1  0
 12 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  6
 17 71  1  6
 19 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 28 76  1  1
 29 77  1  0
 30 78  1  1
 34 79  1  0
 35 80  1  0
 36 81  1  1
 37 82  1  0
 40 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 45 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 52 93  1  0
 53 94  1  0
 55 95  1  0
 56 96  1  0
 57 97  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Hydroxybenzoyl-coenzyme A	ChEBI
coenzyme A, S-(4-Hydroxybenzoate)	ChEBI
p-Hydroxybenzoyl-CoA	ChEBI
p-Hydroxybenzoyl-coenzyme A	ChEBI
S-(4-Hydroxybenzoyl)-CoA	ChEBI
coenzyme A, S-(4-Hydroxybenzoic acid)	Generator

Chemical Formula

C₂₈H₄₀N₇O₁₈P₃S

Average Molecular Weight

887.64

Monoisotopic Molecular Weight

887.136337737

IUPAC Name

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

Traditional Name

4-hydroxybenzoyl coenzyme A

CAS Registry Number

Not Available

SMILES

CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1

InChI Key

LTVXPVBFJBTNIJ-TYHXJLICSA-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 diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
Benzoic acid or derivatives
Purine
Thiobenzoic acid or derivatives
Imidazopyrimidine
Benzoyl
Monoalkyl phosphate
Phenol
1-hydroxy-2-unsubstituted benzenoid
Aminopyrimidine
Monocyclic benzene moiety
Fatty amide
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Benzenoid
Alkyl phosphate
Phosphoric acid ester
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Imidazole
Azole
Secondary alcohol
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Carboxamide group
Amino acid or derivatives
Carbothioic s-ester
Thiocarboxylic acid or derivatives
Azacycle
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Carboxylic acid derivative
Primary amine
Organosulfur compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Amine
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxybenzoyl-CoA (CHEBI:15500 )

Ontology

Not Available

Not Available

Not Available

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
Water Solubility	5.68 g/L	ALOGPS
logP	0.01	ALOGPS
logP	-5.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	383.86 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	194.86 m³·mol⁻¹	ChemAxon
Polarizability	79.9 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-2H]-	291.486	30932474
DeepCCS	[M+Na]+	265.505	30932474
AllCCS	[M+H]+	260.1	32859911
AllCCS	[M+H-H2O]+	260.5	32859911
AllCCS	[M+NH4]+	259.6	32859911
AllCCS	[M+Na]+	259.5	32859911
AllCCS	[M-H]-	253.2	32859911
AllCCS	[M+Na-2H]-	257.5	32859911
AllCCS	[M+HCOO]-	262.2	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenoyl-CoA 10V, Positive-QTOF	splash10-00ks-0931000110-997001eb3c6779e12ce0	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenoyl-CoA 20V, Positive-QTOF	splash10-000j-0911000000-1200c35c00ca3f1ba304	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenoyl-CoA 40V, Positive-QTOF	splash10-000j-1910000000-75c48e5aa6dd0bd48474	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenoyl-CoA 10V, Negative-QTOF	splash10-0159-3900021430-36523ae155149e41ceec	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenoyl-CoA 20V, Negative-QTOF	splash10-001i-2901010010-343f3827cb88f1034fbf	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenoyl-CoA 40V, Negative-QTOF	splash10-057i-6900100000-7dd93b016d26e0cb0ccf	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenoyl-CoA 10V, Positive-QTOF	splash10-000i-0000000090-8935721e0e2c8c55b4af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenoyl-CoA 20V, Positive-QTOF	splash10-0080-0514300290-2381c3a5a4bafa974cfd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenoyl-CoA 40V, Positive-QTOF	splash10-001i-0109000000-b2b6bd41459e8de8f2bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenoyl-CoA 10V, Negative-QTOF	splash10-000i-0000000090-f05d48d535cf4c0cc4a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenoyl-CoA 20V, Negative-QTOF	splash10-014r-5200000290-ba97d0b0075baa321a8f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxybenoyl-CoA 40V, Negative-QTOF	splash10-002r-9102310720-50cfce27a30eac259db5	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

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

DB01652

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C02949

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

168718

PDB ID

BCA

ChEBI ID

15500

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
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 4-Hydroxybenoyl-CoA (HMDB0060140)

MOL for HMDB0060140 (4-Hydroxybenoyl-CoA)

3D MOL for HMDB0060140 (4-Hydroxybenoyl-CoA)

3D SDF for HMDB0060140 (4-Hydroxybenoyl-CoA)

3D-SDF for HMDB0060140 (4-Hydroxybenoyl-CoA)

PDB for HMDB0060140 (4-Hydroxybenoyl-CoA)

3D PDB for HMDB0060140 (4-Hydroxybenoyl-CoA)

SMILES for HMDB0060140 (4-Hydroxybenoyl-CoA)

INCHI for HMDB0060140 (4-Hydroxybenoyl-CoA)

Structure for HMDB0060140 (4-Hydroxybenoyl-CoA)

3D Structure for HMDB0060140 (4-Hydroxybenoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra