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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 08:11:58 UTC

Update Date

2022-03-07 02:49:20 UTC

HMDB ID

HMDB0003967

Secondary Accession Numbers

HMDB03967

Metabolite Identification

Common Name

4-Hydroxyphenylacetyl-CoA

Description

4-Hydroxyphenylacetyl-CoA is an intermediate in tyrosine metabolism. 4-Hydroxyphenylacetyl-CoA is converted from 4-hydroxyphenylacetic acid. The reaction between 4-hydroxyphenylacetyl-CoA and N-acetyltransferase 6 gives rise to 4-hydroxyphenylacetylglycine.

Structure

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


  Mrv0541 02231219512D          

 58 61  0  0  1  0            999 V2000
   23.6322  -11.0266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.8005  -16.9475    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.8608  -17.9054    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.5422  -18.6004    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.6072  -17.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9938  -16.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1143  -18.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6270  -19.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9734  -16.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0757  -18.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4574  -17.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3628  -18.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5738  -16.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6240  -21.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3453   -9.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6885  -20.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6275  -17.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6458  -17.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7216  -18.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2725  -11.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4264  -14.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3058  -12.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0666  -14.6857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9461  -12.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4209  -24.0815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9160  -21.7676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9160  -23.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7064  -22.8440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4209  -21.6065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9336  -15.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1269  -15.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8858  -11.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7402  -15.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6925  -11.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8130  -13.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9210  -18.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0064  -13.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5719  -10.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1065  -15.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7606  -16.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1723  -20.9834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.1746  -19.6485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.9574  -20.7298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.9588  -19.9048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8255  -10.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8733  -14.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7528  -12.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4209  -23.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1353  -22.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1519   -9.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1353  -22.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7652   -9.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3974  -22.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7064  -22.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4055  -10.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7050   -8.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2122  -10.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5117   -9.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 45  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  2  0  0  0  0
  6 33  1  0  0  0  0
  7 36  1  0  0  0  0
 44  8  1  1  0  0  0
 13 31  1  0  0  0  0
 43 14  1  1  0  0  0
 15 50  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 20 45  2  0  0  0  0
 21 46  2  0  0  0  0
 22 47  2  0  0  0  0
 23 35  1  0  0  0  0
 23 46  1  0  0  0  0
 24 34  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 41 26  1  6  0  0  0
 26 49  1  0  0  0  0
 26 53  1  0  0  0  0
 27 51  1  0  0  0  0
 27 53  2  0  0  0  0
 28 48  1  0  0  0  0
 28 54  2  0  0  0  0
 29 49  2  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 30 39  1  0  0  0  0
 30 40  1  0  0  0  0
 31 46  1  0  0  0  0
 32 34  1  0  0  0  0
 35 37  1  0  0  0  0
 42 36  1  6  0  0  0
 37 47  1  0  0  0  0
 38 45  1  0  0  0  0
 38 52  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 44  1  0  0  0  0
 48 51  2  0  0  0  0
 49 51  1  0  0  0  0
 50 55  2  0  0  0  0
 50 56  1  0  0  0  0
 52 57  2  0  0  0  0
 52 58  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  END

HMDB0003967
     RDKit          3D
4-Hydroxyphenylacetyl-CoA
100103  0  0  0  0  0  0  0  0999 V2000
   -0.1221   -0.2235   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -0.8786   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -0.0759   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -0.7920    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902    0.5882    0.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    0.7501    1.9708 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4169    0.5257    3.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874   -0.4776    1.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    2.2283    1.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244    2.1815    1.4934 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.2283    2.8461    2.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    3.1019    0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543    0.6065    1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4109    0.4614   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -0.9918   -0.1985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8911   -1.1611    0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0402   -0.6501    0.2221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4141    0.6255    0.8016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9869    1.6844    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1505    2.6641    1.1544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6751    2.2167    2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5859    2.7888    3.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0493    4.1026    3.8628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0303    2.0203    4.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5749    0.7848    4.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6825    0.2630    3.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164    0.9379    2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9229   -0.5845   -1.2706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9553   -1.2686   -1.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5830   -1.2266   -1.5274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6942   -2.6061   -1.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813   -3.1949   -3.1164 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8655   -2.1414   -4.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0903   -4.4396   -3.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794   -3.9152   -2.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448   -2.3053   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -2.9880    0.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -2.3489   -1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.7333   -2.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -3.0042   -1.9403 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -2.9623   -3.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -1.5558   -3.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322   -0.9309   -2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -1.6220   -1.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3656    0.4591   -2.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    1.2286   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638    1.0770   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5050    2.1391    1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2132    1.8347    1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8288    2.6345    2.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0552    0.7639    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    0.9397    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    0.3125    2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2601    0.4989    2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0949    1.3198    2.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4159    1.5125    2.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6127    1.9611    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986    1.7484    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647    0.5229   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -1.0089   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    0.2760   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -0.7235    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    0.4234    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    0.7115   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -1.3388    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -1.2208    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -0.9394    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917    2.6580   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775    1.1898   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885    0.5866   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397   -1.6519   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8829   -1.3647    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2785    1.7548   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8328    4.5140    3.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6106    4.6793    4.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1303    0.1632    5.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8362    0.4653   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7382   -0.6300   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0545   -0.7569   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9631   -4.4568   -3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119   -3.4062   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172   -2.7791   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -3.1371    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -3.5101   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812   -3.3388   -3.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603   -3.6235   -2.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -0.9245   -3.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -1.5722   -4.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    1.0148   -3.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    0.8749   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    2.3233   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111   -0.0261    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495    1.2622   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7491   -0.2519    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1047    0.8777   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3100   -0.3347    2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5804   -0.0204    3.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0070    2.1317    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2944    2.5997    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9323    2.2580   -0.3641 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
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 15 71  1  1
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 57 99  1  0
 58100  1  0
M  END


  Mrv0541 02231219512D          

 58 61  0  0  1  0            999 V2000
   23.6322  -11.0266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.8005  -16.9475    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.8608  -17.9054    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.5422  -18.6004    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.6072  -17.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9938  -16.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1143  -18.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6270  -19.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9734  -16.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0757  -18.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4574  -17.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3628  -18.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.9336  -15.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8858  -11.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7402  -15.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.9210  -18.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0064  -13.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5719  -10.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1065  -15.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7606  -16.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1723  -20.9834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.1746  -19.6485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.9574  -20.7298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.9588  -19.9048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8255  -10.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8733  -14.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7528  -12.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4209  -23.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1353  -22.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1519   -9.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1353  -22.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7652   -9.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4055  -10.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7050   -8.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2122  -10.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5117   -9.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 45  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  2  0  0  0  0
  6 33  1  0  0  0  0
  7 36  1  0  0  0  0
 44  8  1  1  0  0  0
 13 31  1  0  0  0  0
 43 14  1  1  0  0  0
 15 50  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 20 45  2  0  0  0  0
 21 46  2  0  0  0  0
 22 47  2  0  0  0  0
 23 35  1  0  0  0  0
 23 46  1  0  0  0  0
 24 34  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 41 26  1  6  0  0  0
 26 49  1  0  0  0  0
 26 53  1  0  0  0  0
 27 51  1  0  0  0  0
 27 53  2  0  0  0  0
 28 48  1  0  0  0  0
 28 54  2  0  0  0  0
 29 49  2  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 30 39  1  0  0  0  0
 30 40  1  0  0  0  0
 31 46  1  0  0  0  0
 32 34  1  0  0  0  0
 35 37  1  0  0  0  0
 42 36  1  6  0  0  0
 37 47  1  0  0  0  0
 38 45  1  0  0  0  0
 38 52  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 44  1  0  0  0  0
 48 51  2  0  0  0  0
 49 51  1  0  0  0  0
 50 55  2  0  0  0  0
 50 56  1  0  0  0  0
 52 57  2  0  0  0  0
 52 58  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003967

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24?,28-/m1/s1

> <INCHI_KEY>
GPCAQTOAAYEBGJ-FFJUWABQSA-N

> <FORMULA>
C29H42N7O18P3S

> <MOLECULAR_WEIGHT>
901.666

> <EXACT_MASS>
901.151987801

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
79.58110222706651

> <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[3-hydroxy-3-({2-[(2-{[2-(4-hydroxyphenyl)acetyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-5.444436385691612

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045091176474

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479618095778

> <JCHEM_PKA_STRONGEST_BASIC>
4.946035100868589

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999984

> <JCHEM_REFRACTIVITY>
198.9108

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003967
     RDKit          3D
4-Hydroxyphenylacetyl-CoA
100103  0  0  0  0  0  0  0  0999 V2000
   -0.1221   -0.2235   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -0.8786   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -0.0759   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -0.7920    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902    0.5882    0.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    0.7501    1.9708 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4169    0.5257    3.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874   -0.4776    1.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    2.2283    1.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244    2.1815    1.4934 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.2283    2.8461    2.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    3.1019    0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543    0.6065    1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4109    0.4614   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -0.9918   -0.1985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8911   -1.1611    0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0402   -0.6501    0.2221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4141    0.6255    0.8016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9869    1.6844    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1505    2.6641    1.1544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6751    2.2167    2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5859    2.7888    3.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0493    4.1026    3.8628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0303    2.0203    4.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5749    0.7848    4.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6825    0.2630    3.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164    0.9379    2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9229   -0.5845   -1.2706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9553   -1.2686   -1.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5830   -1.2266   -1.5274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6942   -2.6061   -1.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813   -3.1949   -3.1164 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8655   -2.1414   -4.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0903   -4.4396   -3.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794   -3.9152   -2.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448   -2.3053   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -2.9880    0.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -2.3489   -1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.7333   -2.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -3.0042   -1.9403 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -2.9623   -3.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -1.5558   -3.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322   -0.9309   -2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -1.6220   -1.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3656    0.4591   -2.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    1.2286   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638    1.0770   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5050    2.1391    1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2132    1.8347    1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8288    2.6345    2.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0552    0.7639    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    0.9397    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    0.3125    2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2601    0.4989    2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0949    1.3198    2.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4159    1.5125    2.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6127    1.9611    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986    1.7484    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647    0.5229   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -1.0089   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    0.2760   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -0.7235    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    0.4234    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    0.7115   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -1.3388    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -1.2208    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -0.9394    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917    2.6580   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2944    2.5997    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9323    2.2580   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58100  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  S   UNK     0      44.113 -20.583   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      57.494 -31.635   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      59.473 -33.423   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      64.479 -34.721   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      59.000 -31.958   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      55.988 -31.312   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      59.947 -34.889   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      64.637 -36.253   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      57.817 -30.129   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      58.008 -33.897   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      64.320 -33.189   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      66.011 -34.562   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      51.471 -30.344   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      64.631 -39.603   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      36.111 -17.504   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      61.019 -37.922   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      57.171 -33.141   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      60.939 -32.950   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      62.947 -34.879   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      41.575 -21.403   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      53.063 -26.593   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      49.104 -23.017   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      50.524 -27.413   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      46.566 -23.837   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      58.652 -44.952   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      61.443 -40.633   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      61.443 -43.111   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      57.319 -42.642   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      58.652 -40.332   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      54.009 -29.524   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      52.504 -29.201   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      44.587 -22.049   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      55.515 -29.847   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      46.093 -22.371   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      50.051 -25.948   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      61.453 -35.212   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      48.545 -25.625   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.134 -18.795   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      54.332 -28.018   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      53.686 -31.030   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      61.922 -39.169   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      61.926 -36.677   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      63.387 -38.696   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      63.390 -37.156   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.608 -20.260   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      52.030 -27.736   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      48.072 -24.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      58.652 -43.412   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      59.986 -41.102   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      37.617 -17.826   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      59.986 -42.642   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      40.628 -18.472   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      62.342 -41.872   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      57.319 -41.102   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      38.090 -19.292   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      38.649 -16.684   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      39.596 -19.615   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      40.155 -17.006   0.000  0.00  0.00           C+0
CONECT    1   32   45                                                       
CONECT    2    5    6    9   17                                             
CONECT    3    5    7   10   18                                             
CONECT    4    8   11   12   19                                             
CONECT    5    2    3                                                       
CONECT    6    2   33                                                       
CONECT    7    3   36                                                       
CONECT    8    4   44                                                       
CONECT    9    2                                                            
CONECT   10    3                                                            
CONECT   11    4                                                            
CONECT   12    4                                                            
CONECT   13   31                                                            
CONECT   14   43                                                            
CONECT   15   50                                                            
CONECT   16   41   42                                                       
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20   45                                                            
CONECT   21   46                                                            
CONECT   22   47                                                            
CONECT   23   35   46                                                       
CONECT   24   34   47                                                       
CONECT   25   48                                                            
CONECT   26   41   49   53                                                  
CONECT   27   51   53                                                       
CONECT   28   48   54                                                       
CONECT   29   49   54                                                       
CONECT   30   31   33   39   40                                             
CONECT   31   13   30   46                                                  
CONECT   32    1   34                                                       
CONECT   33    6   30                                                       
CONECT   34   24   32                                                       
CONECT   35   23   37                                                       
CONECT   36    7   42                                                       
CONECT   37   35   47                                                       
CONECT   38   45   52                                                       
CONECT   39   30                                                            
CONECT   40   30                                                            
CONECT   41   16   26   43                                                  
CONECT   42   16   36   44                                                  
CONECT   43   14   41   44                                                  
CONECT   44    8   42   43                                                  
CONECT   45    1   20   38                                                  
CONECT   46   21   23   31                                                  
CONECT   47   22   24   37                                                  
CONECT   48   25   28   51                                                  
CONECT   49   26   29   51                                                  
CONECT   50   15   55   56                                                  
CONECT   51   27   48   49                                                  
CONECT   52   38   57   58                                                  
CONECT   53   26   27                                                       
CONECT   54   28   29                                                       
CONECT   55   50   57                                                       
CONECT   56   50   58                                                       
CONECT   57   52   55                                                       
CONECT   58   52   56                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

COMPND    HMDB0003967
HETATM    1  C1  UNL     1      -0.122  -0.223  -1.643  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.551  -0.879  -0.429  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.746  -0.076  -0.029  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.529  -0.792   0.671  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.790   0.588   0.819  1.00  0.00           O  
HETATM    6  P1  UNL     1      -2.038   0.750   1.971  1.00  0.00           P  
HETATM    7  O2  UNL     1      -1.417   0.526   3.333  1.00  0.00           O  
HETATM    8  O3  UNL     1      -3.187  -0.478   1.693  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.790   2.228   1.827  1.00  0.00           O  
HETATM   10  P2  UNL     1      -4.424   2.182   1.493  1.00  0.00           P  
HETATM   11  O5  UNL     1      -5.228   2.846   2.598  1.00  0.00           O  
HETATM   12  O6  UNL     1      -4.735   3.102   0.086  1.00  0.00           O  
HETATM   13  O7  UNL     1      -4.954   0.607   1.229  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.411   0.461  -0.082  1.00  0.00           C  
HETATM   15  C6  UNL     1      -5.886  -0.992  -0.199  1.00  0.00           C  
HETATM   16  O8  UNL     1      -6.891  -1.161   0.755  1.00  0.00           O  
HETATM   17  C7  UNL     1      -8.040  -0.650   0.222  1.00  0.00           C  
HETATM   18  N1  UNL     1      -8.414   0.625   0.802  1.00  0.00           N  
HETATM   19  C8  UNL     1      -8.987   1.684   0.225  1.00  0.00           C  
HETATM   20  N2  UNL     1      -9.150   2.664   1.154  1.00  0.00           N  
HETATM   21  C9  UNL     1      -8.675   2.217   2.330  1.00  0.00           C  
HETATM   22  C10 UNL     1      -8.586   2.789   3.593  1.00  0.00           C  
HETATM   23  N3  UNL     1      -9.049   4.103   3.863  1.00  0.00           N  
HETATM   24  N4  UNL     1      -8.030   2.020   4.554  1.00  0.00           N  
HETATM   25  C11 UNL     1      -7.575   0.785   4.375  1.00  0.00           C  
HETATM   26  N5  UNL     1      -7.683   0.263   3.120  1.00  0.00           N  
HETATM   27  C12 UNL     1      -8.216   0.938   2.095  1.00  0.00           C  
HETATM   28  C13 UNL     1      -7.923  -0.585  -1.271  1.00  0.00           C  
HETATM   29  O9  UNL     1      -8.955  -1.269  -1.913  1.00  0.00           O  
HETATM   30  C14 UNL     1      -6.583  -1.227  -1.527  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.694  -2.606  -1.684  1.00  0.00           O  
HETATM   32  P3  UNL     1      -6.081  -3.195  -3.116  1.00  0.00           P  
HETATM   33  O11 UNL     1      -5.865  -2.141  -4.176  1.00  0.00           O  
HETATM   34  O12 UNL     1      -7.090  -4.440  -3.703  1.00  0.00           O  
HETATM   35  O13 UNL     1      -4.579  -3.915  -2.807  1.00  0.00           O  
HETATM   36  C15 UNL     1       0.845  -2.305  -0.786  1.00  0.00           C  
HETATM   37  O14 UNL     1       1.448  -2.988   0.280  1.00  0.00           O  
HETATM   38  C16 UNL     1       1.783  -2.349  -1.930  1.00  0.00           C  
HETATM   39  O15 UNL     1       1.400  -1.733  -2.981  1.00  0.00           O  
HETATM   40  N6  UNL     1       3.037  -3.004  -1.940  1.00  0.00           N  
HETATM   41  C17 UNL     1       3.886  -2.962  -3.126  1.00  0.00           C  
HETATM   42  C18 UNL     1       4.308  -1.556  -3.450  1.00  0.00           C  
HETATM   43  C19 UNL     1       5.132  -0.931  -2.377  1.00  0.00           C  
HETATM   44  O16 UNL     1       5.608  -1.622  -1.466  1.00  0.00           O  
HETATM   45  N7  UNL     1       5.366   0.459  -2.410  1.00  0.00           N  
HETATM   46  C20 UNL     1       6.143   1.229  -1.480  1.00  0.00           C  
HETATM   47  C21 UNL     1       5.664   1.077  -0.061  1.00  0.00           C  
HETATM   48  S1  UNL     1       6.505   2.139   1.062  1.00  0.00           S  
HETATM   49  C22 UNL     1       8.213   1.835   1.319  1.00  0.00           C  
HETATM   50  O17 UNL     1       8.829   2.635   2.094  1.00  0.00           O  
HETATM   51  C23 UNL     1       9.055   0.764   0.753  1.00  0.00           C  
HETATM   52  C24 UNL     1      10.468   0.940   1.246  1.00  0.00           C  
HETATM   53  C25 UNL     1      10.935   0.312   2.370  1.00  0.00           C  
HETATM   54  C26 UNL     1      12.260   0.499   2.789  1.00  0.00           C  
HETATM   55  C27 UNL     1      13.095   1.320   2.063  1.00  0.00           C  
HETATM   56  O18 UNL     1      14.416   1.513   2.470  1.00  0.00           O  
HETATM   57  C28 UNL     1      12.613   1.961   0.913  1.00  0.00           C  
HETATM   58  C29 UNL     1      11.299   1.748   0.536  1.00  0.00           C  
HETATM   59  H1  UNL     1      -0.865   0.523  -1.266  1.00  0.00           H  
HETATM   60  H2  UNL     1      -0.603  -1.009  -2.225  1.00  0.00           H  
HETATM   61  H3  UNL     1       0.651   0.276  -2.244  1.00  0.00           H  
HETATM   62  H4  UNL     1       2.659  -0.724   0.058  1.00  0.00           H  
HETATM   63  H5  UNL     1       1.631   0.423   0.948  1.00  0.00           H  
HETATM   64  H6  UNL     1       1.976   0.712  -0.804  1.00  0.00           H  
HETATM   65  H7  UNL     1      -1.405  -1.339   0.280  1.00  0.00           H  
HETATM   66  H8  UNL     1      -0.098  -1.221   1.596  1.00  0.00           H  
HETATM   67  H9  UNL     1      -3.384  -0.939   2.530  1.00  0.00           H  
HETATM   68  H10 UNL     1      -4.392   2.658  -0.712  1.00  0.00           H  
HETATM   69  H11 UNL     1      -6.178   1.190  -0.343  1.00  0.00           H  
HETATM   70  H12 UNL     1      -4.489   0.587  -0.718  1.00  0.00           H  
HETATM   71  H13 UNL     1      -5.040  -1.652  -0.055  1.00  0.00           H  
HETATM   72  H14 UNL     1      -8.883  -1.365   0.449  1.00  0.00           H  
HETATM   73  H15 UNL     1      -9.278   1.755  -0.828  1.00  0.00           H  
HETATM   74  H16 UNL     1      -9.833   4.514   3.325  1.00  0.00           H  
HETATM   75  H17 UNL     1      -8.611   4.679   4.608  1.00  0.00           H  
HETATM   76  H18 UNL     1      -7.130   0.163   5.135  1.00  0.00           H  
HETATM   77  H19 UNL     1      -7.836   0.465  -1.641  1.00  0.00           H  
HETATM   78  H20 UNL     1      -9.738  -0.630  -1.900  1.00  0.00           H  
HETATM   79  H21 UNL     1      -6.054  -0.757  -2.385  1.00  0.00           H  
HETATM   80  H22 UNL     1      -7.963  -4.457  -3.233  1.00  0.00           H  
HETATM   81  H23 UNL     1      -4.012  -3.406  -2.194  1.00  0.00           H  
HETATM   82  H24 UNL     1      -0.117  -2.779  -1.089  1.00  0.00           H  
HETATM   83  H25 UNL     1       0.784  -3.137   1.010  1.00  0.00           H  
HETATM   84  H26 UNL     1       3.345  -3.510  -1.100  1.00  0.00           H  
HETATM   85  H27 UNL     1       3.281  -3.339  -3.975  1.00  0.00           H  
HETATM   86  H28 UNL     1       4.760  -3.623  -2.973  1.00  0.00           H  
HETATM   87  H29 UNL     1       3.420  -0.924  -3.609  1.00  0.00           H  
HETATM   88  H30 UNL     1       4.842  -1.572  -4.426  1.00  0.00           H  
HETATM   89  H31 UNL     1       4.918   1.015  -3.209  1.00  0.00           H  
HETATM   90  H32 UNL     1       7.196   0.875  -1.533  1.00  0.00           H  
HETATM   91  H33 UNL     1       6.083   2.323  -1.736  1.00  0.00           H  
HETATM   92  H34 UNL     1       5.811  -0.026   0.207  1.00  0.00           H  
HETATM   93  H35 UNL     1       4.550   1.262  -0.003  1.00  0.00           H  
HETATM   94  H36 UNL     1       8.749  -0.252   1.074  1.00  0.00           H  
HETATM   95  H37 UNL     1       9.105   0.878  -0.357  1.00  0.00           H  
HETATM   96  H38 UNL     1      10.310  -0.335   2.964  1.00  0.00           H  
HETATM   97  H39 UNL     1      12.580  -0.020   3.676  1.00  0.00           H  
HETATM   98  H40 UNL     1      15.007   2.132   1.900  1.00  0.00           H  
HETATM   99  H41 UNL     1      13.294   2.600   0.374  1.00  0.00           H  
HETATM  100  H42 UNL     1      10.932   2.258  -0.364  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    4   36
CONECT    3   62   63   64
CONECT    4    5   65   66
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   67
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   68
CONECT   13   14
CONECT   14   15   69   70
CONECT   15   16   30   71
CONECT   16   17
CONECT   17   18   28   72
CONECT   18   19   27
CONECT   19   20   20   73
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   74   75
CONECT   24   25   25
CONECT   25   26   76
CONECT   26   27   27
CONECT   28   29   30   77
CONECT   29   78
CONECT   30   31   79
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   80
CONECT   35   81
CONECT   36   37   38   82
CONECT   37   83
CONECT   38   39   39   40
CONECT   40   41   84
CONECT   41   42   85   86
CONECT   42   43   87   88
CONECT   43   44   44   45
CONECT   45   46   89
CONECT   46   47   90   91
CONECT   47   48   92   93
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   94   95
CONECT   52   53   53   58
CONECT   53   54   96
CONECT   54   55   55   97
CONECT   55   56   57
CONECT   56   98
CONECT   57   58   58   99
CONECT   58  100
END

HMDB0003967
     RDKit          3D
4-Hydroxyphenylacetyl-CoA
100103  0  0  0  0  0  0  0  0999 V2000
   -0.1221   -0.2235   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -0.8786   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -0.0759   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -0.7920    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902    0.5882    0.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    0.7501    1.9708 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4169    0.5257    3.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874   -0.4776    1.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    2.2283    1.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244    2.1815    1.4934 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.2283    2.8461    2.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    3.1019    0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543    0.6065    1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4109    0.4614   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -0.9918   -0.1985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8911   -1.1611    0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0402   -0.6501    0.2221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4141    0.6255    0.8016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9869    1.6844    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1505    2.6641    1.1544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6751    2.2167    2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5859    2.7888    3.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0493    4.1026    3.8628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0303    2.0203    4.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5749    0.7848    4.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6825    0.2630    3.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164    0.9379    2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9229   -0.5845   -1.2706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9553   -1.2686   -1.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5830   -1.2266   -1.5274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6942   -2.6061   -1.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813   -3.1949   -3.1164 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8655   -2.1414   -4.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0903   -4.4396   -3.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794   -3.9152   -2.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448   -2.3053   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -2.9880    0.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -2.3489   -1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.7333   -2.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -3.0042   -1.9403 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -2.9623   -3.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -1.5558   -3.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322   -0.9309   -2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -1.6220   -1.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3656    0.4591   -2.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    1.2286   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638    1.0770   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5050    2.1391    1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2132    1.8347    1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8288    2.6345    2.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0552    0.7639    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    0.9397    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    0.3125    2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2601    0.4989    2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0949    1.3198    2.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4159    1.5125    2.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6127    1.9611    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986    1.7484    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647    0.5229   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -1.0089   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    0.2760   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -0.7235    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    0.4234    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    0.7115   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -1.3388    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -1.2208    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -0.9394    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917    2.6580   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775    1.1898   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885    0.5866   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397   -1.6519   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8829   -1.3647    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2785    1.7548   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8328    4.5140    3.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6106    4.6793    4.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1303    0.1632    5.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8362    0.4653   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7382   -0.6300   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0545   -0.7569   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9631   -4.4568   -3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119   -3.4062   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172   -2.7791   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -3.1371    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -3.5101   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812   -3.3388   -3.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603   -3.6235   -2.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -0.9245   -3.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -1.5722   -4.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    1.0148   -3.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    0.8749   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    2.3233   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111   -0.0261    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495    1.2622   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7491   -0.2519    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1047    0.8777   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3100   -0.3347    2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5804   -0.0204    3.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0070    2.1317    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2944    2.5997    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9323    2.2580   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 30 15  1  0
 58 52  1  0
 27 18  1  0
 27 21  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  8 67  1  0
 12 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  1
 17 72  1  6
 19 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  0
 28 77  1  6
 29 78  1  0
 30 79  1  6
 34 80  1  0
 35 81  1  0
 36 82  1  0
 37 83  1  0
 40 84  1  0
 41 85  1  0
 41 86  1  0
 42 87  1  0
 42 88  1  0
 45 89  1  0
 46 90  1  0
 46 91  1  0
 47 92  1  0
 47 93  1  0
 51 94  1  0
 51 95  1  0
 53 96  1  0
 54 97  1  0
 56 98  1  0
 57 99  1  0
 58100  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[(2R,3R,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-[2-(4-hydroxyphenyl)acetyl]sulfanylethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid	HMDB
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[2-(4-hydroxyphenyl)acetyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidate	HMDB
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[2-(4-hydroxyphenyl)acetyl]sulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidate	HMDB
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[2-(4-hydroxyphenyl)acetyl]sulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid	HMDB

Chemical Formula

C₂₉H₄₂N₇O₁₈P₃S

Average Molecular Weight

901.666

Monoisotopic Molecular Weight

901.151987801

IUPAC Name

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

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-({2-[(2-{[2-(4-hydroxyphenyl)acetyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

117411-05-9

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24?,28-/m1/s1

InChI Key

GPCAQTOAAYEBGJ-FFJUWABQSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0003967)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0003967)

Source

Endogenous

Endogenous (HMDB: HMDB0003967)

Animal

Animal (HMDB: HMDB0003967)

Exogenous

Food

Food (HMDB: HMDB0003967)

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)

Exogenous (HMDB: HMDB0003967)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0003967)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0003967)

Lipid metabolism pathway (HMDB: HMDB0003967)

Cellular process

Cell signaling (HMDB: HMDB0003967)

Biochemical process

Lipid transport (HMDB: HMDB0003967)

Role

Biological role

Energy source (HMDB: HMDB0003967)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0003967)

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	-2.254	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.22 g/L	ALOGPS
logP	0	ALOGPS
logP	-5.4	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	22	ChemAxon
Refractivity	198.91 m³·mol⁻¹	ChemAxon
Polarizability	79.58 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]-	282.385	30932474
DeepCCS	[M+Na]+	256.404	30932474
AllCCS	[M+H]+	262.4	32859911
AllCCS	[M+H-H2O]+	262.8	32859911
AllCCS	[M+NH4]+	261.9	32859911
AllCCS	[M+Na]+	261.7	32859911
AllCCS	[M-H]-	257.9	32859911
AllCCS	[M+Na-2H]-	262.4	32859911
AllCCS	[M+HCOO]-	267.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.75 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3027 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.0 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	520.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1117.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	171.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	117.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	85.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	366.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	420.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	999.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	672.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	369.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	688.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	224.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	255.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	487.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	368.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	411.8 seconds	40023050

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-Hydroxyphenylacetyl-CoA 10V, Positive-QTOF	splash10-000i-1912000120-98d8864e6685ecc42276	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetyl-CoA 20V, Positive-QTOF	splash10-000i-0933000000-9a10c01b14d1d33fe4c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetyl-CoA 40V, Positive-QTOF	splash10-000i-1911000000-2e57bb2e5e80e231810a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetyl-CoA 10V, Negative-QTOF	splash10-001i-2911030312-48600fd2312744419ac9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetyl-CoA 20V, Negative-QTOF	splash10-001i-3911010000-2f50a8756525fd9427b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetyl-CoA 40V, Negative-QTOF	splash10-0a7i-4900000000-74f6728776b235fe2a14	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetyl-CoA 10V, Positive-QTOF	splash10-0udi-0000000019-100cbc3a7e6a4be8b125	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetyl-CoA 20V, Positive-QTOF	splash10-0faj-0203300193-ddb0a11819e5ea203d67	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetyl-CoA 40V, Positive-QTOF	splash10-0002-0109000000-0986ca3e05c5bd3f0b7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetyl-CoA 10V, Negative-QTOF	splash10-0udi-0000000009-f1147ae8ac40554cd9e5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetyl-CoA 20V, Negative-QTOF	splash10-0f89-5300100296-82c6f7829855f414b0bb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetyl-CoA 40V, Negative-QTOF	splash10-0ufr-6402310290-0fcc03c89fa6b27e0a9b	2021-09-23	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

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023275

KNApSAcK ID

Not Available

Chemspider ID

389521

KEGG Compound ID

C05338

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440636

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

HPHACCOA

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

Enzymes

Enzyme Details

1. N-acetyltransferase 6

General function:: Involved in N-acetyltransferase activity
Specific function:: Seems to be involved in N-acetylation. Acts on peptides with a N-terminal Met followed by Asp/Glu/Asn. May act as a tumor suppressor
Gene Name:: NAT6
Uniprot ID:: Q93015
Molecular weight:: 31444.9

Enzyme Details

2. N-acetyltransferase ESCO1

General function:: Involved in damaged DNA binding
Specific function:: Acetyltransferase required for the establishment of sister chromatid cohesion and couple the processes of cohesion and DNA replication to ensure that only sister chromatids become paired together. In contrast to the structural cohesins, the deposition and establishment factors are required only during S phase. Acts by mediating the acetylation of cohesin component SMC3
Gene Name:: ESCO1
Uniprot ID:: Q5FWF5
Molecular weight:: 94982.2

Showing metabocard for 4-Hydroxyphenylacetyl-CoA (HMDB0003967)

MOL for HMDB0003967 (4-Hydroxyphenylacetyl-CoA)

3D MOL for HMDB0003967 (4-Hydroxyphenylacetyl-CoA)

3D SDF for HMDB0003967 (4-Hydroxyphenylacetyl-CoA)

3D-SDF for HMDB0003967 (4-Hydroxyphenylacetyl-CoA)

PDB for HMDB0003967 (4-Hydroxyphenylacetyl-CoA)

3D PDB for HMDB0003967 (4-Hydroxyphenylacetyl-CoA)

SMILES for HMDB0003967 (4-Hydroxyphenylacetyl-CoA)

INCHI for HMDB0003967 (4-Hydroxyphenylacetyl-CoA)

Structure for HMDB0003967 (4-Hydroxyphenylacetyl-CoA)

3D Structure for HMDB0003967 (4-Hydroxyphenylacetyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes