MiMeDB: Showing metabocard for (E)-4-coumaroyl-CoA (MMDBc0054084)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:51:57 UTC

Update Date

2024-04-30 20:51:10 UTC

Metabolite ID

MMDBc0054084

Metabolite Identification

Common Name

(E)-4-coumaroyl-CoA

Description

4-Coumaroyl-CoA (CAS: 30802-00-7), also known as p-coumaroyl-CoA, belongs to the class of organic compounds known as 2-enoyl CoAs. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain. 4-Coumaroyl-CoA is a strong basic compound (based on its pKa).

Structure

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


  Mrv1652305132017392D          

 59 62  0  0  1  0            999 V2000
    2.6739    2.1349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0065    2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    1.3503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3390    2.1349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5940    1.3503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9039    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862   -2.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151   -2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005   -1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578    0.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1866    0.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723    0.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703    2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578    1.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453    2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723    1.3940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1867    1.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    1.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    1.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    1.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    2.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    0.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    2.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    0.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    1.8065    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    1.8065    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840   -0.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -0.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -0.1421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -0.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    2.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    1.0128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    3.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    1.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150    2.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -1.9060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -3.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664   -1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289   -2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  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
 56 53  2  0  0  0  0
 53 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54 57  2  0  0  0  0
 58 55  2  0  0  0  0
 55 56  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

HMDB0060153
     RDKit          3D
4-Coumaroyl-CoA
101104  0  0  0  0  0  0  0  0999 V2000
    0.9126   -0.1724   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -1.4251   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -2.5937   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -1.5063    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -1.5916   -1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -1.2172   -1.5479 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5479   -1.6347   -0.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -1.9582   -2.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    0.4975   -1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451    1.2726   -0.2789 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9120    2.5632   -0.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909    1.6927    0.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968    0.1603    0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563    0.8491    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101    0.1426   -0.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7581   -1.1263   -0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0010   -1.2732   -0.8322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9968   -0.9856    0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7763   -1.0726    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8856   -0.7376    2.2179 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8442   -0.4235    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1494   -0.0112    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7729    0.1617    2.7064 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8048    0.2136    0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2761    0.0654   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0248   -0.3303   -1.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2626   -0.5890    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0893   -0.0414   -1.7640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1105   -0.1232   -2.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6493    0.9616   -0.6838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3306    2.1990   -1.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0442    3.3123   -0.0412 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0791    3.7893    1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3106    2.5434    0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6779    4.6512   -0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   -1.1380    1.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1084   -2.2482    2.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811   -0.7550    1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -1.6721    1.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    0.5149    0.7870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.7472    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2160   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -1.2354   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680   -0.9962    0.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -2.4327   -0.8162 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326   -3.5496   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3996   -3.3142   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715   -2.0339    0.5343 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7831   -2.0964    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3824   -3.1876    0.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5214   -0.8525    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8537    0.2812    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5009    1.5658    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7301    2.7103    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3394    3.9352   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7109    4.0700   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2972    5.3230   -0.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4599    2.9182    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8436    1.6762    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    0.7402   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.1893   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -0.3175   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -3.0909   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -3.3724    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -2.3566   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -0.7724    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -2.5073    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -2.4233   -3.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017    2.3918   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7455    0.6160    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930    1.8913    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8569    0.1292   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0835   -2.2118   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8243   -1.3807    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2958   -0.1375    3.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7103    0.5916    2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8496    0.2593   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0789    0.1673   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595    0.7977   -2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3098    0.8994    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1600    2.6963    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3686    5.0732   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -0.2697    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -2.8404    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.3194    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023    1.7507    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582    0.5114    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529   -0.8645   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820    0.2826   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999   -2.4829   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -4.0270    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602   -4.3689   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413   -3.0097   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266   -4.2837   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5828   -0.8833    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7584    0.2415    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    2.6193    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7754    4.8582   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5321    5.8660    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5407    2.9869    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4866    0.8244    0.2944 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
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 42 43  1  0
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 30 15  1  0
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 27 18  1  0
 27 21  1  0
  1 60  1  0
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  1 62  1  0
  3 63  1  0
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  3 65  1  0
  4 66  1  0
  4 67  1  0
  8 68  1  0
 12 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  6
 17 73  1  6
 19 74  1  0
 23 75  1  0
 23 76  1  0
 25 77  1  0
 28 78  1  6
 29 79  1  0
 30 80  1  1
 34 81  1  0
 35 82  1  0
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 40 85  1  0
 41 86  1  0
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 51 95  1  0
 52 96  1  0
 54 97  1  0
 55 98  1  0
 57 99  1  0
 58100  1  0
 59101  1  0
M  END


  Mrv1652305132017392D          

 59 62  0  0  1  0            999 V2000
    2.6739    2.1349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0065    2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    1.3503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3390    2.1349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5940    1.3503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9039    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862   -2.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151   -2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005   -1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578    0.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1866    0.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723    0.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703    2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578    1.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453    2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723    1.3940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1867    1.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    1.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    1.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    1.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    2.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    0.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    2.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    0.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    1.8065    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    1.8065    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840   -0.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -0.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -0.1421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -0.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    2.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    1.0128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    3.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    1.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150    2.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -1.9060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -3.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664   -1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289   -2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  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
 56 53  2  0  0  0  0
 53 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54 57  2  0  0  0  0
 58 55  2  0  0  0  0
 55 56  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054084

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1

> <INCHI_KEY>
DMZOKBALNZWDKI-MATMFAIHSA-N

> <FORMULA>
C30H42N7O18P3S

> <MOLECULAR_WEIGHT>
913.68

> <EXACT_MASS>
913.151989708

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
83.08988013053388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-1.9577540325328004

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.891640987312682

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8196434851516852

> <JCHEM_PKA_STRONGEST_BASIC>
4.159355770246064

> <JCHEM_POLAR_SURFACE_AREA>
390.8400000000001

> <JCHEM_REFRACTIVITY>
205.6485000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060153
     RDKit          3D
4-Coumaroyl-CoA
101104  0  0  0  0  0  0  0  0999 V2000
    0.9126   -0.1724   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -1.4251   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -2.5937   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -1.5063    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -1.5916   -1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -1.2172   -1.5479 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5479   -1.6347   -0.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -1.9582   -2.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    0.4975   -1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451    1.2726   -0.2789 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9120    2.5632   -0.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909    1.6927    0.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968    0.1603    0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563    0.8491    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101    0.1426   -0.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7581   -1.1263   -0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0010   -1.2732   -0.8322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9968   -0.9856    0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7763   -1.0726    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8856   -0.7376    2.2179 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8442   -0.4235    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1494   -0.0112    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7729    0.1617    2.7064 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8048    0.2136    0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2761    0.0654   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0248   -0.3303   -1.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2626   -0.5890    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0893   -0.0414   -1.7640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1105   -0.1232   -2.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6493    0.9616   -0.6838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3306    2.1990   -1.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0442    3.3123   -0.0412 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0791    3.7893    1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3106    2.5434    0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6779    4.6512   -0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   -1.1380    1.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1084   -2.2482    2.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811   -0.7550    1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -1.6721    1.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    0.5149    0.7870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.7472    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2160   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -1.2354   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680   -0.9962    0.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -2.4327   -0.8162 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326   -3.5496   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3996   -3.3142   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715   -2.0339    0.5343 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7831   -2.0964    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3824   -3.1876    0.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5214   -0.8525    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8537    0.2812    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5009    1.5658    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7301    2.7103    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3394    3.9352   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7109    4.0700   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2972    5.3230   -0.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4599    2.9182    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8436    1.6762    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    0.7402   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.1893   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -0.3175   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -3.0909   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -3.3724    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -2.3566   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -0.7724    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -2.5073    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -2.4233   -3.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017    2.3918   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7455    0.6160    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930    1.8913    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8569    0.1292   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0835   -2.2118   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8243   -1.3807    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2958   -0.1375    3.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7103    0.5916    2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8496    0.2593   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0789    0.1673   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595    0.7977   -2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3098    0.8994    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1600    2.6963    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3686    5.0732   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -0.2697    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -2.8404    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.3194    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023    1.7507    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582    0.5114    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529   -0.8645   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820    0.2826   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999   -2.4829   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -4.0270    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602   -4.3689   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413   -3.0097   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266   -4.2837   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5828   -0.8833    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7584    0.2415    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    2.6193    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7754    4.8582   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5321    5.8660    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5407    2.9869    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4866    0.8244    0.2944 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
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  9 10  1  0
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 58100  1  0
 59101  1  0
M  END

HEADER    PROTEIN                                 13-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-MAY-20         0                                  
HETATM    1  C   UNK     0       4.991   3.985   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.745   4.890   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.515   2.521   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.499   3.985   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.975   2.521   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.421   1.275   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.601  -3.558   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.214  -4.328   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -8.934  -4.328   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -10.268  -3.558   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -11.602  -4.328   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.881  -1.248   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.268  -2.018   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -8.881   0.292   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0     -11.548   0.292   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -10.215   1.062   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.547   2.602   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.651   4.706   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.881   3.372   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.111   4.706   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.215   2.602   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -11.549   3.372   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.214   3.372   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.134   3.372   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.054   3.372   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.674   4.912   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.674   1.832   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.594   4.912   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.594   1.832   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      -4.674   3.372   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      -1.594   3.372   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0       1.035   4.461   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.070   1.275   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.530  -0.265   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.610  -0.265   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0       2.070  -0.265   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0       2.070  -1.805   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       6.456   4.461   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       7.601   3.431   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.082   5.868   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.934   4.201   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       7.601   1.891   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       8.614   5.707   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      10.268   3.431   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.934   1.121   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      10.268   1.891   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      11.601   4.201   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      -4.880  -3.558   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      -3.546  -5.868   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.546  -4.328   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.213  -3.558   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.879  -4.328   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.661  -4.328   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.971  -5.662   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.971  -2.994   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.431  -2.994   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.431  -5.662   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.741  -4.328   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       5.281  -4.328   0.000  0.00  0.00           O+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   56   57                                                  
CONECT   54   58   57                                                       
CONECT   55   58   56                                                       
CONECT   56   53   55                                                       
CONECT   57   53   54                                                       
CONECT   58   54   55   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

COMPND    HMDB0060153
HETATM    1  C1  UNL     1       0.913  -0.172  -0.893  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.666  -1.425  -0.020  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.245  -2.594  -0.703  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.840  -1.506   0.015  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.175  -1.592  -1.372  1.00  0.00           O  
HETATM    6  P1  UNL     1      -2.830  -1.217  -1.548  1.00  0.00           P  
HETATM    7  O2  UNL     1      -3.548  -1.635  -0.327  1.00  0.00           O  
HETATM    8  O3  UNL     1      -3.422  -1.958  -2.918  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.880   0.497  -1.816  1.00  0.00           O  
HETATM   10  P2  UNL     1      -3.145   1.273  -0.279  1.00  0.00           P  
HETATM   11  O5  UNL     1      -3.912   2.563  -0.631  1.00  0.00           O  
HETATM   12  O6  UNL     1      -1.791   1.693   0.505  1.00  0.00           O  
HETATM   13  O7  UNL     1      -4.197   0.160   0.461  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.456   0.849   0.564  1.00  0.00           C  
HETATM   15  C6  UNL     1      -6.410   0.143  -0.293  1.00  0.00           C  
HETATM   16  O8  UNL     1      -6.758  -1.126  -0.153  1.00  0.00           O  
HETATM   17  C7  UNL     1      -8.001  -1.273  -0.832  1.00  0.00           C  
HETATM   18  N1  UNL     1      -8.997  -0.986   0.210  1.00  0.00           N  
HETATM   19  C8  UNL     1      -8.776  -1.073   1.537  1.00  0.00           C  
HETATM   20  N2  UNL     1      -9.886  -0.738   2.218  1.00  0.00           N  
HETATM   21  C9  UNL     1     -10.844  -0.423   1.325  1.00  0.00           C  
HETATM   22  C10 UNL     1     -12.149  -0.011   1.443  1.00  0.00           C  
HETATM   23  N3  UNL     1     -12.773   0.162   2.706  1.00  0.00           N  
HETATM   24  N4  UNL     1     -12.805   0.214   0.280  1.00  0.00           N  
HETATM   25  C11 UNL     1     -12.276   0.065  -0.932  1.00  0.00           C  
HETATM   26  N5  UNL     1     -11.025  -0.330  -1.025  1.00  0.00           N  
HETATM   27  C12 UNL     1     -10.263  -0.589   0.080  1.00  0.00           C  
HETATM   28  C13 UNL     1      -8.089  -0.041  -1.764  1.00  0.00           C  
HETATM   29  O9  UNL     1      -7.110  -0.123  -2.764  1.00  0.00           O  
HETATM   30  C14 UNL     1      -7.649   0.962  -0.684  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.331   2.199  -1.129  1.00  0.00           O  
HETATM   32  P3  UNL     1      -8.044   3.312  -0.041  1.00  0.00           P  
HETATM   33  O11 UNL     1      -7.079   3.789   1.006  1.00  0.00           O  
HETATM   34  O12 UNL     1      -9.311   2.543   0.781  1.00  0.00           O  
HETATM   35  O13 UNL     1      -8.678   4.651  -0.861  1.00  0.00           O  
HETATM   36  C15 UNL     1       1.266  -1.138   1.376  1.00  0.00           C  
HETATM   37  O14 UNL     1       1.108  -2.248   2.166  1.00  0.00           O  
HETATM   38  C16 UNL     1       2.681  -0.755   1.183  1.00  0.00           C  
HETATM   39  O15 UNL     1       3.562  -1.672   1.383  1.00  0.00           O  
HETATM   40  N6  UNL     1       3.142   0.515   0.787  1.00  0.00           N  
HETATM   41  C17 UNL     1       4.585   0.747   0.531  1.00  0.00           C  
HETATM   42  C18 UNL     1       4.979  -0.216  -0.598  1.00  0.00           C  
HETATM   43  C19 UNL     1       5.967  -1.235  -0.067  1.00  0.00           C  
HETATM   44  O16 UNL     1       6.568  -0.996   0.952  1.00  0.00           O  
HETATM   45  N7  UNL     1       6.109  -2.433  -0.816  1.00  0.00           N  
HETATM   46  C20 UNL     1       6.933  -3.550  -0.543  1.00  0.00           C  
HETATM   47  C21 UNL     1       8.400  -3.314  -0.584  1.00  0.00           C  
HETATM   48  S1  UNL     1       8.971  -2.034   0.534  1.00  0.00           S  
HETATM   49  C22 UNL     1      10.783  -2.096   0.511  1.00  0.00           C  
HETATM   50  O17 UNL     1      11.382  -3.188   0.571  1.00  0.00           O  
HETATM   51  C23 UNL     1      11.521  -0.852   0.425  1.00  0.00           C  
HETATM   52  C24 UNL     1      10.854   0.281   0.355  1.00  0.00           C  
HETATM   53  C25 UNL     1      11.501   1.566   0.256  1.00  0.00           C  
HETATM   54  C26 UNL     1      10.730   2.710   0.138  1.00  0.00           C  
HETATM   55  C27 UNL     1      11.339   3.935  -0.028  1.00  0.00           C  
HETATM   56  C28 UNL     1      12.711   4.070  -0.082  1.00  0.00           C  
HETATM   57  O18 UNL     1      13.297   5.323  -0.248  1.00  0.00           O  
HETATM   58  C29 UNL     1      13.460   2.918   0.036  1.00  0.00           C  
HETATM   59  C30 UNL     1      12.844   1.676   0.205  1.00  0.00           C  
HETATM   60  H1  UNL     1       0.575   0.740  -0.415  1.00  0.00           H  
HETATM   61  H2  UNL     1       1.896  -0.189  -1.348  1.00  0.00           H  
HETATM   62  H3  UNL     1       0.183  -0.317  -1.764  1.00  0.00           H  
HETATM   63  H4  UNL     1       0.437  -3.091  -1.293  1.00  0.00           H  
HETATM   64  H5  UNL     1       1.573  -3.372   0.024  1.00  0.00           H  
HETATM   65  H6  UNL     1       2.070  -2.357  -1.423  1.00  0.00           H  
HETATM   66  H7  UNL     1      -1.374  -0.772   0.550  1.00  0.00           H  
HETATM   67  H8  UNL     1      -1.100  -2.507   0.476  1.00  0.00           H  
HETATM   68  H9  UNL     1      -2.708  -2.423  -3.422  1.00  0.00           H  
HETATM   69  H10 UNL     1      -1.302   2.392  -0.048  1.00  0.00           H  
HETATM   70  H11 UNL     1      -5.746   0.616   1.646  1.00  0.00           H  
HETATM   71  H12 UNL     1      -5.293   1.891   0.477  1.00  0.00           H  
HETATM   72  H13 UNL     1      -5.857   0.129  -1.378  1.00  0.00           H  
HETATM   73  H14 UNL     1      -8.083  -2.212  -1.325  1.00  0.00           H  
HETATM   74  H15 UNL     1      -7.824  -1.381   1.983  1.00  0.00           H  
HETATM   75  H16 UNL     1     -12.296  -0.137   3.587  1.00  0.00           H  
HETATM   76  H17 UNL     1     -13.710   0.592   2.799  1.00  0.00           H  
HETATM   77  H18 UNL     1     -12.850   0.259  -1.844  1.00  0.00           H  
HETATM   78  H19 UNL     1      -9.079   0.167  -2.118  1.00  0.00           H  
HETATM   79  H20 UNL     1      -6.859   0.798  -2.995  1.00  0.00           H  
HETATM   80  H21 UNL     1      -8.310   0.899   0.169  1.00  0.00           H  
HETATM   81  H22 UNL     1     -10.160   2.696   0.286  1.00  0.00           H  
HETATM   82  H23 UNL     1      -9.369   5.073  -0.286  1.00  0.00           H  
HETATM   83  H24 UNL     1       0.711  -0.270   1.773  1.00  0.00           H  
HETATM   84  H25 UNL     1       1.890  -2.840   2.167  1.00  0.00           H  
HETATM   85  H26 UNL     1       2.526   1.319   0.672  1.00  0.00           H  
HETATM   86  H27 UNL     1       4.802   1.751   0.211  1.00  0.00           H  
HETATM   87  H28 UNL     1       5.158   0.511   1.439  1.00  0.00           H  
HETATM   88  H29 UNL     1       4.053  -0.864  -0.777  1.00  0.00           H  
HETATM   89  H30 UNL     1       5.282   0.283  -1.499  1.00  0.00           H  
HETATM   90  H31 UNL     1       5.500  -2.483  -1.702  1.00  0.00           H  
HETATM   91  H32 UNL     1       6.622  -4.027   0.449  1.00  0.00           H  
HETATM   92  H33 UNL     1       6.660  -4.369  -1.293  1.00  0.00           H  
HETATM   93  H34 UNL     1       8.641  -3.010  -1.647  1.00  0.00           H  
HETATM   94  H35 UNL     1       8.927  -4.284  -0.382  1.00  0.00           H  
HETATM   95  H36 UNL     1      12.583  -0.883   0.425  1.00  0.00           H  
HETATM   96  H37 UNL     1       9.758   0.241   0.377  1.00  0.00           H  
HETATM   97  H38 UNL     1       9.671   2.619   0.178  1.00  0.00           H  
HETATM   98  H39 UNL     1      10.775   4.858  -0.127  1.00  0.00           H  
HETATM   99  H40 UNL     1      13.532   5.866   0.567  1.00  0.00           H  
HETATM  100  H41 UNL     1      14.541   2.987   0.000  1.00  0.00           H  
HETATM  101  H42 UNL     1      13.487   0.824   0.294  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3    4   36
CONECT    3   63   64   65
CONECT    4    5   66   67
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   68
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   69
CONECT   13   14
CONECT   14   15   70   71
CONECT   15   16   30   72
CONECT   16   17
CONECT   17   18   28   73
CONECT   18   19   27
CONECT   19   20   20   74
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   75   76
CONECT   24   25   25
CONECT   25   26   77
CONECT   26   27   27
CONECT   28   29   30   78
CONECT   29   79
CONECT   30   31   80
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   81
CONECT   35   82
CONECT   36   37   38   83
CONECT   37   84
CONECT   38   39   39   40
CONECT   40   41   85
CONECT   41   42   86   87
CONECT   42   43   88   89
CONECT   43   44   44   45
CONECT   45   46   90
CONECT   46   47   91   92
CONECT   47   48   93   94
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   52   95
CONECT   52   53   96
CONECT   53   54   54   59
CONECT   54   55   97
CONECT   55   56   56   98
CONECT   56   57   58
CONECT   57   99
CONECT   58   59   59  100
CONECT   59  101
END

HMDB0060153
     RDKit          3D
4-Coumaroyl-CoA
101104  0  0  0  0  0  0  0  0999 V2000
    0.9126   -0.1724   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -1.4251   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -2.5937   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -1.5063    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -1.5916   -1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -1.2172   -1.5479 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5479   -1.6347   -0.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -1.9582   -2.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    0.4975   -1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451    1.2726   -0.2789 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9120    2.5632   -0.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909    1.6927    0.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968    0.1603    0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563    0.8491    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101    0.1426   -0.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7581   -1.1263   -0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0010   -1.2732   -0.8322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9968   -0.9856    0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7763   -1.0726    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8856   -0.7376    2.2179 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8442   -0.4235    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1494   -0.0112    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7729    0.1617    2.7064 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8048    0.2136    0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2761    0.0654   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0248   -0.3303   -1.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2626   -0.5890    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0893   -0.0414   -1.7640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1105   -0.1232   -2.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6493    0.9616   -0.6838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3306    2.1990   -1.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0442    3.3123   -0.0412 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0791    3.7893    1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3106    2.5434    0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6779    4.6512   -0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   -1.1380    1.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1084   -2.2482    2.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811   -0.7550    1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -1.6721    1.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    0.5149    0.7870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.7472    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2160   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -1.2354   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680   -0.9962    0.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -2.4327   -0.8162 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326   -3.5496   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3996   -3.3142   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715   -2.0339    0.5343 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7831   -2.0964    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3824   -3.1876    0.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5214   -0.8525    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8537    0.2812    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5009    1.5658    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7301    2.7103    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3394    3.9352   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7109    4.0700   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2972    5.3230   -0.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4599    2.9182    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8436    1.6762    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    0.7402   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.1893   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -0.3175   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -3.0909   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -3.3724    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -2.3566   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -0.7724    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -2.5073    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -2.4233   -3.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017    2.3918   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7455    0.6160    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930    1.8913    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8569    0.1292   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0835   -2.2118   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8243   -1.3807    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2958   -0.1375    3.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7103    0.5916    2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8496    0.2593   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0789    0.1673   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595    0.7977   -2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3098    0.8994    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1600    2.6963    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3686    5.0732   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -0.2697    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -2.8404    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.3194    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023    1.7507    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582    0.5114    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529   -0.8645   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820    0.2826   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999   -2.4829   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -4.0270    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602   -4.3689   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413   -3.0097   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266   -4.2837   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5828   -0.8833    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7584    0.2415    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    2.6193    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7754    4.8582   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5321    5.8660    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5407    2.9869    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4866    0.8244    0.2944 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
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 30 15  1  0
 59 53  1  0
 27 18  1  0
 27 21  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  0
  4 67  1  0
  8 68  1  0
 12 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  6
 17 73  1  6
 19 74  1  0
 23 75  1  0
 23 76  1  0
 25 77  1  0
 28 78  1  6
 29 79  1  0
 30 80  1  1
 34 81  1  0
 35 82  1  0
 36 83  1  1
 37 84  1  0
 40 85  1  0
 41 86  1  0
 41 87  1  0
 42 88  1  0
 42 89  1  0
 45 90  1  0
 46 91  1  0
 46 92  1  0
 47 93  1  0
 47 94  1  0
 51 95  1  0
 52 96  1  0
 54 97  1  0
 55 98  1  0
 57 99  1  0
 58100  1  0
 59101  1  0
M  END

Synonyms

Value	Source
(e)-4-Coumaroyl-CoA	ChEBI
(e)-4-Coumaroyl-coenzyme A	ChEBI
trans-4-Coumaroyl-coenzyme A	ChEBI
4-Hydroxycinnamoyl-CoA	Kegg
trans-4-Coumaroyl-CoA	Kegg
4-Coumaroyl-coenzyme A	HMDB
(e)-p-Coumaroyl-CoA	HMDB
(e)-p-Coumaroyl-coenzyme A	HMDB
4-Coumaroylcoenzyme A	HMDB
p-Coumaroyl-CoA	HMDB
p-Coumaroyl-coenzyme A	HMDB
p-Coumaroylcoenzyme A	HMDB
4-Coumaroyl-CoA	MeSH, KEGG

Molecular Formula

C₃₀H₄₂N₇O₁₈P₃S

Average Mass

913.68

Monoisotopic Mass

913.151989708

IUPAC Name

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-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

Traditional Name

4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1

InChI Key

DMZOKBALNZWDKI-MATMFAIHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

4-coumaroyl-CoA (CHEBI:85531 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.74 g/L	ALOGPS
logP	0.16	ALOGPS
logP	-2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	390.84 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	205.65 m³·mol⁻¹	ChemAxon
Polarizability	83.09 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1980000210-7cc2da8ded37eefebc80	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-1980200000-640eb1c8c808f1d935f7	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1940000000-aa67eee5fe13e10550f5	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01pk-2910031322-e82af6bab5c12560cef0	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2901010000-d32151b09f0c4a5571f6	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-4900100000-babcb42e11692c696d04	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0400000009-6f92bd67469e3969fe64	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900200001-cb498b34cb06025c0925	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0212900000-1b1996d9d74c39386690	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000000009-dc75f12cfe0d9e7420b2	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xu-3700000595-78ad4ad607feb93405ca	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0400-5512320290-3d4c8c1a4c6a3e248143	2021-10-12	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	4	Human ; Human subgingival plaque
Bacteria	Firmicutes	1	Human vaginal secretion

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0060153

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Coumaroyl-CoA

METLIN ID

Not Available

PubChem Compound

6440013

PDB ID

Not Available

ChEBI ID

85531

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (E)-4-coumaroyl-CoA (MMDBc0054084)

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Structure for #<Metabolite:0x00007fecec5e6f60>

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