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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-23 10:35:49 UTC

Update Date

2022-03-07 02:49:31 UTC

HMDB ID

HMDB0006467

Secondary Accession Numbers

HMDB06467

Metabolite Identification

Common Name

4-hydroxybenzoyl-CoA

Description

4-hydroxybenzoyl-CoA belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 4-hydroxybenzoyl-CoA has been detected, but not quantified in, several different foods, such as black walnuts (Juglans nigra), garden cresses (Lepidium sativum), chervils (Anthriscus cerefolium), red raspberries (Rubus idaeus), and persimmons (Diospyros). This could make 4-hydroxybenzoyl-CoA a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-hydroxybenzoyl-CoA.

Structure

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

  Mrv0541 02231220392D          

 58 61  0  0  1  0            999 V2000
   34.1937   -7.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1937   -8.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0228   -7.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8518   -7.6040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8518   -8.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0228   -9.0401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2832   -7.3082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7205   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2832   -8.8573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0228   -6.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8832  -10.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.7835  -10.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4437  -10.0318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.3333   -9.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2514   -9.9978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.8768  -11.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7445  -11.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4368   -9.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4029   -9.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7956  -11.2832    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.7956  -10.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0067  -11.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4510  -12.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5894   -8.7846    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.5894   -8.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7513   -9.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2448   -9.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9379   -8.8093    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.9379   -8.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0997   -9.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5932   -9.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1752   -8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8018   -9.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4330   -8.8330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0596   -9.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6907   -8.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3174   -9.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9484   -8.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5751   -9.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2062   -8.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.8373   -9.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4684   -8.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4161   -9.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2899   -9.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5706   -9.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7114   -8.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7145   -8.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0551   -9.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5441   -9.1845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1151   -9.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1151  -10.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4006  -10.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6862  -10.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6862   -9.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4007   -8.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8296   -8.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9717  -10.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8296   -7.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 50 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
 55 50  2  0  0  0  0
 50 56  1  0  0  0  0
 53 57  1  0  0  0  0
 58 56  2  0  0  0  0
 49 56  1  0  0  0  0
M  END

HMDB0006467
     RDKit          3D
4-hydroxybenzoyl-CoA
 97100  0  0  0  0  0  0  0  0999 V2000
    1.0505    1.2482   -2.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    0.9237   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2001   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -0.0017   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -1.1480   -1.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029   -2.3063   -1.2571 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4019   -3.6697   -1.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -2.1813    0.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -2.2401   -2.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681   -2.3100   -2.0767 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6026   -3.0059   -3.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513   -3.1655   -0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -0.7635   -1.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -0.7711   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    0.6173   -0.4599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5257    1.0228   -1.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5888    1.7339   -1.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8032    0.9925   -1.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8701   -0.2607   -1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1205   -0.6436   -2.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9197    0.3615   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2690    0.5846   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1531   -0.4252   -2.1319 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7339    1.7512   -1.2191 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9171    2.7300   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5879    2.5459   -0.8013 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0851    1.3864   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4968    1.7996    0.4844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7409    1.6167    1.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458    0.6753    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2893   -0.4955    0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9409   -1.3126    2.3623 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6414   -0.8353    2.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195   -2.9710    2.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1597   -0.9743    3.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    0.2822   -0.6895 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4956    1.1260   -1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -0.1849    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -0.7944    1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    0.0474    1.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.4013    2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -0.0711    3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.7895    2.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196   -1.4799    1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178   -0.7053    2.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6574   -1.4276    1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682   -1.0348    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7231   -2.0875   -0.7532 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3905   -1.7568   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1896   -2.7744   -0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9558   -0.4675   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2058   -0.3715    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7970    0.8585    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    2.0098    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8587    3.2292    0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9934    1.9133   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3815    0.6669   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    1.9336   -2.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    1.7047   -2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    0.3429   -3.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    2.1280    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    3.0871   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092    2.3476   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -0.2519    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    0.4669   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -1.9055    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -4.1181   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162   -1.5498   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186   -0.9469    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776    1.3315   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6551    2.7584   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0013   -0.8824   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1080   -0.1994   -2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8359   -1.4095   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2985    3.6660   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0140    2.7305    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6505    1.9728    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9179    0.8628    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6122   -3.3953    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8083   -1.7205    3.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -0.5832   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    1.9319   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    0.5406    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    0.0869    3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -1.5103    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679   -0.4187    4.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    1.0032    3.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1587   -0.1152    3.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7249   -1.3331    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4191   -2.5162    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255   -1.2981   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7404    0.0388    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6607   -1.2560    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7593    0.9041    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5136    3.5701   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5368    2.8185   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4593    0.6880   -1.1176 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
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 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  1
 17 71  1  6
 19 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 28 76  1  6
 29 77  1  0
 30 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  6
 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 02231220392D          

 58 61  0  0  1  0            999 V2000
   34.1937   -7.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1937   -8.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0228   -7.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8518   -7.6040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8518   -8.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0228   -9.0401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2832   -7.3082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7205   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2832   -8.8573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0228   -6.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8832  -10.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.7835  -10.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4437  -10.0318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.3333   -9.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2514   -9.9978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.8768  -11.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7445  -11.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4368   -9.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4029   -9.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7956  -11.2832    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.7956  -10.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0067  -11.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4510  -12.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5894   -8.7846    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.5894   -8.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7513   -9.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2448   -9.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9379   -8.8093    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.9379   -8.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0997   -9.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5932   -9.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1752   -8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8018   -9.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4330   -8.8330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0596   -9.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6907   -8.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3174   -9.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9484   -8.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5751   -9.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2062   -8.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.8373   -9.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4684   -8.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4161   -9.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2899   -9.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5706   -9.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7114   -8.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7145   -8.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0551   -9.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5441   -9.1845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1151   -9.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1151  -10.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4006  -10.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6862  -10.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6862   -9.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4007   -8.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8296   -8.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9717  -10.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8296   -7.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 50 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
 55 50  2  0  0  0  0
 50 56  1  0  0  0  0
 53 57  1  0  0  0  0
 58 56  2  0  0  0  0
 49 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006467

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)C1=CC=C(O)C=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H](O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <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-LLXKUOMWSA-N

> <FORMULA>
C28H40N7O18P3S

> <MOLECULAR_WEIGHT>
887.64

> <EXACT_MASS>
887.136337737

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
79.09813588291578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,4S,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>
-5.224601853758655

> <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>
383.8599999999999

> <JCHEM_REFRACTIVITY>
194.85939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-3-[(2-{[2-(4-hydroxybenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006467
     RDKit          3D
4-hydroxybenzoyl-CoA
 97100  0  0  0  0  0  0  0  0999 V2000
    1.0505    1.2482   -2.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    0.9237   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2001   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -0.0017   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -1.1480   -1.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029   -2.3063   -1.2571 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4019   -3.6697   -1.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -2.1813    0.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -2.2401   -2.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681   -2.3100   -2.0767 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6026   -3.0059   -3.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513   -3.1655   -0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -0.7635   -1.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -0.7711   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    0.6173   -0.4599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5257    1.0228   -1.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5888    1.7339   -1.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8032    0.9925   -1.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8701   -0.2607   -1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1205   -0.6436   -2.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9197    0.3615   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2690    0.5846   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1531   -0.4252   -2.1319 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7339    1.7512   -1.2191 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9171    2.7300   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5879    2.5459   -0.8013 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0851    1.3864   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4968    1.7996    0.4844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7409    1.6167    1.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458    0.6753    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2893   -0.4955    0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9409   -1.3126    2.3623 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6414   -0.8353    2.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195   -2.9710    2.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1597   -0.9743    3.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    0.2822   -0.6895 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4956    1.1260   -1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -0.1849    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -0.7944    1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    0.0474    1.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.4013    2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -0.0711    3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.7895    2.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196   -1.4799    1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178   -0.7053    2.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6574   -1.4276    1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682   -1.0348    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7231   -2.0875   -0.7532 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3905   -1.7568   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1896   -2.7744   -0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9558   -0.4675   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2058   -0.3715    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7970    0.8585    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    2.0098    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8587    3.2292    0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9934    1.9133   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3815    0.6669   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    1.9336   -2.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    1.7047   -2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    0.3429   -3.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    2.1280    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    3.0871   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092    2.3476   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -0.2519    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    0.4669   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -1.9055    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -4.1181   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162   -1.5498   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186   -0.9469    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776    1.3315   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6551    2.7584   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0013   -0.8824   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1080   -0.1994   -2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8359   -1.4095   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2985    3.6660   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6505    1.9728    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9179    0.8628    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6122   -3.3953    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8083   -1.7205    3.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -0.5832   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    1.9319   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    0.5406    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    0.0869    3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -1.5103    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679   -0.4187    4.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    1.0032    3.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1587   -0.1152    3.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7249   -1.3331    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4191   -2.5162    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255   -1.2981   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7404    0.0388    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6607   -1.2560    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7593    0.9041    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5136    3.5701   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5368    2.8185   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4593    0.6880   -1.1176 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
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 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      63.828 -14.194   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      63.828 -15.981   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      65.376 -13.301   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      66.923 -14.194   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      66.923 -15.981   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      65.376 -16.875   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      62.129 -13.642   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      61.078 -15.088   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      62.129 -16.534   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      65.376 -11.743   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      61.382 -20.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      59.329 -20.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      58.695 -18.726   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      60.355 -17.680   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      62.069 -18.663   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      61.370 -21.613   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      59.256 -21.613   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      58.682 -17.110   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      56.752 -17.110   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      57.485 -21.062   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      57.485 -19.613   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      56.013 -21.567   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      56.842 -22.695   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      55.234 -16.398   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      55.234 -14.948   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      53.669 -17.156   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      54.590 -18.031   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      52.151 -16.444   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      52.151 -14.994   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      50.586 -17.202   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      51.507 -18.077   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      37.660 -16.474   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.830 -17.159   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      40.008 -16.488   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      41.178 -17.173   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      42.356 -16.503   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      43.526 -17.188   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      44.704 -16.517   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      45.874 -17.202   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      47.052 -16.532   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      48.230 -17.202   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      49.408 -16.532   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      47.443 -18.127   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      49.074 -18.173   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      45.865 -18.558   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      47.995 -15.508   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      46.134 -15.508   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0      41.170 -18.529   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0      36.482 -17.144   0.000  0.00  0.00           S+0
HETATM   50  C   UNK     0      33.815 -17.144   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.815 -18.684   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      32.481 -19.454   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.148 -18.684   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      31.148 -17.144   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      32.481 -16.374   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      35.149 -16.374   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      29.814 -19.454   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      35.149 -14.834   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    6    9                                                  
CONECT    3    1    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   15                                                  
CONECT   10    3                                                            
CONECT   11   12   15   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11    9                                                  
CONECT   16   11                                                            
CONECT   17   12   20                                                       
CONECT   18   13   19                                                       
CONECT   19   18   24                                                       
CONECT   20   21   17   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   25   19   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   28                                                       
CONECT   27   24                                                            
CONECT   28   29   26   30   31                                             
CONECT   29   28                                                            
CONECT   30   28   42                                                       
CONECT   31   28                                                            
CONECT   32   33   49                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   46   47                                             
CONECT   41   40   42   43   44                                             
CONECT   42   41   30                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   39                                                            
CONECT   46   40                                                            
CONECT   47   40                                                            
CONECT   48   35                                                            
CONECT   49   32   56                                                       
CONECT   50   51   55   56                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
CONECT   56   50   58   49                                                  
CONECT   57   53                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

COMPND    HMDB0006467
HETATM    1  C1  UNL     1       1.050   1.248  -2.518  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.097   0.924  -1.003  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.897   2.200  -0.261  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.078  -0.002  -0.709  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.097  -1.148  -1.463  1.00  0.00           O  
HETATM    6  P1  UNL     1      -1.103  -2.306  -1.257  1.00  0.00           P  
HETATM    7  O2  UNL     1      -0.402  -3.670  -1.301  1.00  0.00           O  
HETATM    8  O3  UNL     1      -1.920  -2.181   0.196  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.154  -2.240  -2.589  1.00  0.00           O  
HETATM   10  P2  UNL     1      -3.768  -2.310  -2.077  1.00  0.00           P  
HETATM   11  O5  UNL     1      -4.603  -3.006  -3.120  1.00  0.00           O  
HETATM   12  O6  UNL     1      -3.851  -3.166  -0.599  1.00  0.00           O  
HETATM   13  O7  UNL     1      -4.398  -0.763  -1.848  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.145  -0.771  -0.674  1.00  0.00           C  
HETATM   15  C6  UNL     1      -5.719   0.617  -0.460  1.00  0.00           C  
HETATM   16  O8  UNL     1      -6.526   1.023  -1.480  1.00  0.00           O  
HETATM   17  C7  UNL     1      -7.589   1.734  -1.003  1.00  0.00           C  
HETATM   18  N1  UNL     1      -8.803   0.992  -1.361  1.00  0.00           N  
HETATM   19  C8  UNL     1      -8.870  -0.261  -1.876  1.00  0.00           C  
HETATM   20  N2  UNL     1     -10.120  -0.644  -2.087  1.00  0.00           N  
HETATM   21  C9  UNL     1     -10.920   0.361  -1.711  1.00  0.00           C  
HETATM   22  C10 UNL     1     -12.269   0.585  -1.677  1.00  0.00           C  
HETATM   23  N3  UNL     1     -13.153  -0.425  -2.132  1.00  0.00           N  
HETATM   24  N4  UNL     1     -12.734   1.751  -1.219  1.00  0.00           N  
HETATM   25  C11 UNL     1     -11.917   2.730  -0.783  1.00  0.00           C  
HETATM   26  N5  UNL     1     -10.588   2.546  -0.801  1.00  0.00           N  
HETATM   27  C12 UNL     1     -10.085   1.386  -1.255  1.00  0.00           C  
HETATM   28  C13 UNL     1      -7.497   1.800   0.484  1.00  0.00           C  
HETATM   29  O9  UNL     1      -8.741   1.617   1.094  1.00  0.00           O  
HETATM   30  C14 UNL     1      -6.546   0.675   0.806  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.289  -0.495   0.925  1.00  0.00           O  
HETATM   32  P3  UNL     1      -6.941  -1.313   2.362  1.00  0.00           P  
HETATM   33  O11 UNL     1      -5.641  -0.835   2.971  1.00  0.00           O  
HETATM   34  O12 UNL     1      -6.919  -2.971   2.071  1.00  0.00           O  
HETATM   35  O13 UNL     1      -8.160  -0.974   3.477  1.00  0.00           O  
HETATM   36  C15 UNL     1       2.409   0.282  -0.689  1.00  0.00           C  
HETATM   37  O14 UNL     1       3.496   1.126  -1.040  1.00  0.00           O  
HETATM   38  C16 UNL     1       2.593  -0.185   0.682  1.00  0.00           C  
HETATM   39  O15 UNL     1       1.705  -0.794   1.302  1.00  0.00           O  
HETATM   40  N6  UNL     1       3.823   0.047   1.366  1.00  0.00           N  
HETATM   41  C17 UNL     1       4.007  -0.401   2.727  1.00  0.00           C  
HETATM   42  C18 UNL     1       5.431  -0.071   3.184  1.00  0.00           C  
HETATM   43  C19 UNL     1       6.383  -0.790   2.291  1.00  0.00           C  
HETATM   44  O16 UNL     1       5.920  -1.480   1.363  1.00  0.00           O  
HETATM   45  N7  UNL     1       7.818  -0.705   2.482  1.00  0.00           N  
HETATM   46  C20 UNL     1       8.657  -1.428   1.603  1.00  0.00           C  
HETATM   47  C21 UNL     1       8.568  -1.035   0.132  1.00  0.00           C  
HETATM   48  S1  UNL     1       9.723  -2.087  -0.753  1.00  0.00           S  
HETATM   49  C22 UNL     1      11.391  -1.757  -0.312  1.00  0.00           C  
HETATM   50  O17 UNL     1      12.190  -2.774  -0.139  1.00  0.00           O  
HETATM   51  C23 UNL     1      11.956  -0.467  -0.108  1.00  0.00           C  
HETATM   52  C24 UNL     1      13.206  -0.371   0.541  1.00  0.00           C  
HETATM   53  C25 UNL     1      13.797   0.858   0.677  1.00  0.00           C  
HETATM   54  C26 UNL     1      13.200   2.010   0.194  1.00  0.00           C  
HETATM   55  O18 UNL     1      13.859   3.229   0.369  1.00  0.00           O  
HETATM   56  C27 UNL     1      11.993   1.913  -0.433  1.00  0.00           C  
HETATM   57  C28 UNL     1      11.381   0.667  -0.578  1.00  0.00           C  
HETATM   58  H1  UNL     1       0.237   1.934  -2.746  1.00  0.00           H  
HETATM   59  H2  UNL     1       2.045   1.705  -2.726  1.00  0.00           H  
HETATM   60  H3  UNL     1       0.930   0.343  -3.115  1.00  0.00           H  
HETATM   61  H4  UNL     1       1.343   2.128   0.763  1.00  0.00           H  
HETATM   62  H5  UNL     1       1.294   3.087  -0.798  1.00  0.00           H  
HETATM   63  H6  UNL     1      -0.209   2.348  -0.103  1.00  0.00           H  
HETATM   64  H7  UNL     1      -0.229  -0.252   0.331  1.00  0.00           H  
HETATM   65  H8  UNL     1      -1.024   0.467  -1.097  1.00  0.00           H  
HETATM   66  H9  UNL     1      -1.270  -1.906   0.889  1.00  0.00           H  
HETATM   67  H10 UNL     1      -3.688  -4.118  -0.774  1.00  0.00           H  
HETATM   68  H11 UNL     1      -5.916  -1.550  -0.719  1.00  0.00           H  
HETATM   69  H12 UNL     1      -4.419  -0.947   0.155  1.00  0.00           H  
HETATM   70  H13 UNL     1      -4.878   1.331  -0.365  1.00  0.00           H  
HETATM   71  H14 UNL     1      -7.655   2.758  -1.474  1.00  0.00           H  
HETATM   72  H15 UNL     1      -8.001  -0.882  -2.092  1.00  0.00           H  
HETATM   73  H16 UNL     1     -14.108  -0.199  -2.472  1.00  0.00           H  
HETATM   74  H17 UNL     1     -12.836  -1.409  -2.124  1.00  0.00           H  
HETATM   75  H18 UNL     1     -12.299   3.666  -0.418  1.00  0.00           H  
HETATM   76  H19 UNL     1      -7.014   2.730   0.856  1.00  0.00           H  
HETATM   77  H20 UNL     1      -8.650   1.973   2.026  1.00  0.00           H  
HETATM   78  H21 UNL     1      -5.918   0.863   1.700  1.00  0.00           H  
HETATM   79  H22 UNL     1      -7.612  -3.395   2.629  1.00  0.00           H  
HETATM   80  H23 UNL     1      -8.808  -1.720   3.447  1.00  0.00           H  
HETATM   81  H24 UNL     1       2.519  -0.583  -1.410  1.00  0.00           H  
HETATM   82  H25 UNL     1       3.492   1.932  -0.490  1.00  0.00           H  
HETATM   83  H26 UNL     1       4.610   0.541   0.902  1.00  0.00           H  
HETATM   84  H27 UNL     1       3.291   0.087   3.421  1.00  0.00           H  
HETATM   85  H28 UNL     1       3.919  -1.510   2.785  1.00  0.00           H  
HETATM   86  H29 UNL     1       5.568  -0.419   4.232  1.00  0.00           H  
HETATM   87  H30 UNL     1       5.589   1.003   3.145  1.00  0.00           H  
HETATM   88  H31 UNL     1       8.159  -0.115   3.258  1.00  0.00           H  
HETATM   89  H32 UNL     1       9.725  -1.333   1.914  1.00  0.00           H  
HETATM   90  H33 UNL     1       8.419  -2.516   1.643  1.00  0.00           H  
HETATM   91  H34 UNL     1       7.526  -1.298  -0.235  1.00  0.00           H  
HETATM   92  H35 UNL     1       8.740   0.039   0.037  1.00  0.00           H  
HETATM   93  H36 UNL     1      13.661  -1.256   0.912  1.00  0.00           H  
HETATM   94  H37 UNL     1      14.759   0.904   1.182  1.00  0.00           H  
HETATM   95  H38 UNL     1      14.514   3.570  -0.335  1.00  0.00           H  
HETATM   96  H39 UNL     1      11.537   2.818  -0.808  1.00  0.00           H  
HETATM   97  H40 UNL     1      10.459   0.688  -1.118  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

HMDB0006467
     RDKit          3D
4-hydroxybenzoyl-CoA
 97100  0  0  0  0  0  0  0  0999 V2000
    1.0505    1.2482   -2.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    0.9237   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2001   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -0.0017   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -1.1480   -1.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029   -2.3063   -1.2571 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4019   -3.6697   -1.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -2.1813    0.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -2.2401   -2.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681   -2.3100   -2.0767 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6026   -3.0059   -3.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513   -3.1655   -0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -0.7635   -1.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -0.7711   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    0.6173   -0.4599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5257    1.0228   -1.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5888    1.7339   -1.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8032    0.9925   -1.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8701   -0.2607   -1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1205   -0.6436   -2.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9197    0.3615   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2690    0.5846   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1531   -0.4252   -2.1319 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7339    1.7512   -1.2191 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9171    2.7300   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5879    2.5459   -0.8013 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0851    1.3864   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4968    1.7996    0.4844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7409    1.6167    1.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458    0.6753    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2893   -0.4955    0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9409   -1.3126    2.3623 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6414   -0.8353    2.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195   -2.9710    2.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1597   -0.9743    3.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    0.2822   -0.6895 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4956    1.1260   -1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -0.1849    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -0.7944    1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    0.0474    1.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.4013    2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -0.0711    3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.7895    2.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196   -1.4799    1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178   -0.7053    2.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6574   -1.4276    1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682   -1.0348    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7231   -2.0875   -0.7532 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3905   -1.7568   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1896   -2.7744   -0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9558   -0.4675   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2058   -0.3715    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7970    0.8585    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    2.0098    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8587    3.2292    0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9934    1.9133   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3815    0.6669   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    1.9336   -2.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    1.7047   -2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    0.3429   -3.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    2.1280    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    3.0871   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092    2.3476   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -0.2519    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    0.4669   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -1.9055    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -4.1181   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162   -1.5498   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186   -0.9469    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776    1.3315   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6551    2.7584   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0013   -0.8824   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1080   -0.1994   -2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8359   -1.4095   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2985    3.6660   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0140    2.7305    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6505    1.9728    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9179    0.8628    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6122   -3.3953    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8083   -1.7205    3.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -0.5832   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    1.9319   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    0.5406    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    0.0869    3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -1.5103    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679   -0.4187    4.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    1.0032    3.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1587   -0.1152    3.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7249   -1.3331    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4191   -2.5162    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255   -1.2981   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7404    0.0388    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6607   -1.2560    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7593    0.9041    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5136    3.5701   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5368    2.8185   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4593    0.6880   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  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  1
 17 71  1  6
 19 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 28 76  1  6
 29 77  1  0
 30 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  6
 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
(2R)-4-({[({[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-(2-{[2-(4-hydroxybenzoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidate	HMDB
(2R)-4-({[({[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-(2-{[2-(4-hydroxybenzoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidate	HMDB
(2R)-4-({[({[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-(2-{[2-(4-hydroxybenzoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidic acid	HMDB

Chemical Formula

C₂₈H₄₀N₇O₁₈P₃S

Average Molecular Weight

887.64

Monoisotopic Molecular Weight

887.136337737

IUPAC Name

{[(2R,4S,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

[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-3-[(2-{[2-(4-hydroxybenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)C1=CC=C(O)C=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H](O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

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-LLXKUOMWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-hydrogen aldehydes

Alternative Parents

Substituents

Alpha-hydrogen aldehyde
Organic oxide
Hydrocarbon derivative
Short-chain aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

methylbutanal (CHEBI:16638 )
a small molecule (CPD-7031 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Mitochondrion (HMDB: HMDB0006467)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0006467)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006467)

Source

Exogenous

Exogenous (HMDB: HMDB0006467)

Food

Food (HMDB: HMDB0006467)

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Endogenous (HMDB: HMDB0006467)

Plant

Animal

Animal (HMDB: HMDB0006467)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0006467)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0006467)

Lipid metabolism pathway (HMDB: HMDB0006467)

Cellular process

Cell signaling (HMDB: HMDB0006467)

Biochemical process

Lipid transport (HMDB: HMDB0006467)

Role

Biological role

Energy source (HMDB: HMDB0006467)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006467)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.28 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	79.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	230.538	30932474
DeepCCS	[M-H]-	227.811	30932474
DeepCCS	[M-2H]-	262.418	30932474
DeepCCS	[M+Na]+	237.548	30932474
AllCCS	[M+H]+	260.0	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]-	257.4	32859911
AllCCS	[M+HCOO]-	262.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-hydroxybenzoyl-CoA	[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)C1=CC=C(O)C=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H](O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N	6479.4	Standard polar	33892256
4-hydroxybenzoyl-CoA	[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)C1=CC=C(O)C=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H](O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N	4381.6	Standard non polar	33892256
4-hydroxybenzoyl-CoA	[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)C1=CC=C(O)C=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H](O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N	7251.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoyl-CoA 10V, Positive-QTOF	splash10-000i-1912000120-9444c2b8b632403b2028	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoyl-CoA 20V, Positive-QTOF	splash10-000i-0912000000-3bfe7755b15062063f9a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoyl-CoA 40V, Positive-QTOF	splash10-000i-1911000000-7f7ae381dea6c446e7c2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoyl-CoA 10V, Negative-QTOF	splash10-0159-3911030430-f915641eea4715107244	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoyl-CoA 20V, Negative-QTOF	splash10-001i-4901010000-ecd818819459480730dd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoyl-CoA 40V, Negative-QTOF	splash10-057i-4900000000-d1c5138d718d40bb88c3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoyl-CoA 10V, Positive-QTOF	splash10-000i-0300000090-8e2fa9bfcc58edd0d667	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoyl-CoA 20V, Positive-QTOF	splash10-000i-0900001130-c7b25a242cdd70f69eb2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoyl-CoA 40V, Positive-QTOF	splash10-001i-2419000000-6e8bbf5667432d759ab0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoyl-CoA 10V, Negative-QTOF	splash10-001r-0000000090-2ffb6e650c7625fe6af6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoyl-CoA 20V, Negative-QTOF	splash10-000i-6400202290-34087d39e3ebfcaec270	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoyl-CoA 40V, Negative-QTOF	splash10-0fbl-9203323110-067d9f8be0c3b6ba8df2	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Extracellular
Membrane
Mitochondria

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

FDB023926

KNApSAcK ID

Not Available

Chemspider ID

35015994

KEGG Compound ID

C02949

BioCyc ID

Not Available

BiGG ID

2392523

Wikipedia Link

4-hydroxybenzoyl-CoA reductase

METLIN ID

Not Available

PubChem Compound

131750429

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

4HBZCOA

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 4-hydroxybenzoyl-CoA (HMDB0006467)

MOL for HMDB0006467 (4-hydroxybenzoyl-CoA)

3D MOL for HMDB0006467 (4-hydroxybenzoyl-CoA)

3D SDF for HMDB0006467 (4-hydroxybenzoyl-CoA)

3D-SDF for HMDB0006467 (4-hydroxybenzoyl-CoA)

PDB for HMDB0006467 (4-hydroxybenzoyl-CoA)

3D PDB for HMDB0006467 (4-hydroxybenzoyl-CoA)

SMILES for HMDB0006467 (4-hydroxybenzoyl-CoA)

INCHI for HMDB0006467 (4-hydroxybenzoyl-CoA)

Structure for HMDB0006467 (4-hydroxybenzoyl-CoA)

3D Structure for HMDB0006467 (4-hydroxybenzoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra