Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:40:54 UTC

Update Date

2021-09-24 12:40:54 UTC

HMDB ID

HMDB0304822

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Coumaroyl-CoA

Description

4-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. Thus, 4-coumaroyl-CoA is considered to be a fatty ester lipid molecule. 4-Coumaroyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652306222023482D          

 64 67  0  0  1  0            999 V2000
   -5.2497   -0.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -2.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2868   -2.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4469   -3.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8657   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9542   -2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1143   -3.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1120   -2.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1812   -1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4275   -1.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2698   -2.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0234   -1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5331   -2.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8680   -3.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8486   -2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4445   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3390   -1.2710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064   -1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5853   -1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6023   -1.7191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7601   -1.4203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5354   -4.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7624   -2.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5308   -1.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4252   -0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202   -2.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -2.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -3.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -3.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.6617    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6909   -2.3533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527   -2.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 17  3  2  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19 13  1  1  0  0  0
 20  9  1  0  0  0  0
  8 21  1  4  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  1  0  0  0  0
 29 23  1  0  0  0  0
 30  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30 14  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 11  1  4  0  0  0
 32 20  2  0  0  0  0
 33 10  1  4  0  0  0
 33 28  2  0  0  0  0
 34 15  2  0  0  0  0
 34 26  1  0  0  0  0
 35 15  1  0  0  0  0
 35 27  2  0  0  0  0
 36 16  2  0  0  0  0
 36 22  1  0  0  0  0
 37 16  1  0  0  0  0
 37 27  1  0  0  0  0
 29 37  1  1  0  0  0
 38 18  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  2  0  0  0  0
 23 41  1  6  0  0  0
 25 42  1  1  0  0  0
 43 28  1  0  0  0  0
 51 13  1  0  0  0  0
 52 14  1  0  0  0  0
 53 19  1  0  0  0  0
 53 29  1  0  0  0  0
 24 54  1  1  0  0  0
 56 44  1  0  0  0  0
 56 45  1  0  0  0  0
 56 46  2  0  0  0  0
 56 54  1  0  0  0  0
 57 47  1  0  0  0  0
 57 48  2  0  0  0  0
 57 51  1  0  0  0  0
 57 55  1  0  0  0  0
 58 49  1  0  0  0  0
 58 50  2  0  0  0  0
 58 52  1  0  0  0  0
 58 55  1  0  0  0  0
 59 12  1  0  0  0  0
 59 21  1  0  0  0  0
 19 60  1  6  0  0  0
 23 61  1  1  0  0  0
 24 62  1  1  0  0  0
 25 63  1  1  0  0  0
 29 64  1  6  0  0  0
M  END

HMDB0304822
     RDKit          3D
Coumaroyl-CoA
101104  0  0  0  0  0  0  0  0999 V2000
    1.4190   -1.1284    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    0.3659    1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    0.6003    2.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    0.6888    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -0.0359    1.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175    0.3981    1.3876 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7143    1.8574    1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653    0.0924    2.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337   -0.6013    0.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    0.2798   -1.2581 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5410   -0.0860   -2.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455    1.9399   -1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164   -0.1012   -1.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250   -0.3898   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360   -0.7338   -1.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0617   -1.0019    0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3521   -0.5491   -0.1228 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0415   -0.4080    1.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5382   -0.1402    2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5402   -0.0967    3.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7078   -0.3395    2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0231   -0.4182    3.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3809   -0.2247    4.3510 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9764   -0.6855    2.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6799   -0.8793    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3892   -0.7959    0.4397 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3770   -0.5345    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1110    0.7837   -0.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2384    1.1568   -1.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9742    0.4231   -1.7485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5024    0.1524   -2.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9934    1.1551   -4.2096 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.2487    1.6773   -4.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1310    0.2971   -5.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1431    2.4967   -3.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    1.1463    0.0560 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9749    2.4962    0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    0.6975    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    0.7944    1.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735    0.2480   -1.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487   -0.2424   -1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325   -0.3446   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589   -0.8653   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1470   -0.1051   -1.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491   -1.9276   -0.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911   -2.7813    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   -3.3778    1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7179   -4.2927    0.9214 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329   -3.5935   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5550   -4.4203   -0.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023   -2.2436   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9952   -1.2242    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5289    0.1170    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5065    0.4507   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9470    1.7663   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347    2.7547    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9025    4.0469   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4457    2.4056    1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935    1.1141    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -1.6691    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -1.4016   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -1.3851    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    1.6256    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097   -0.1466    2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    0.3449    3.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    0.4211   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293    1.7598    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   -0.8338    3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600    2.3126   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696   -1.2119   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9298    0.5138    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3025   -1.6576   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8849   -1.1931   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4793    0.0143    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8130   -0.5575    5.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2668    0.2809    4.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4537   -1.0936    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8387    1.5788   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8884    1.6595   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888    1.2959   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5332   -0.5938   -5.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819    2.5227   -4.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    0.9401   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    2.6744    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984    1.6012    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299   -1.2030   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    0.4903   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046   -0.9499    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855    0.7259    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635    0.8854   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365   -2.3205    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8444   -3.6281    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8965   -4.1515    2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489   -2.6531    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1977   -2.0448   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2326   -1.3987    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9447   -0.2940   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7193    1.9872   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5449    4.8233    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0300    3.1977    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2107    0.8978    1.8737 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  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  3
 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  3
 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  1
 29 79  1  0
 30 80  1  6
 34 81  1  0
 35 82  1  0
 36 83  1  6
 37 84  1  0
 39 85  1  0
 41 86  1  0
 41 87  1  0
 42 88  1  0
 42 89  1  0
 44 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


  Mrv1652306222023482D          

 64 67  0  0  1  0            999 V2000
   -5.2497   -0.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -2.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2868   -2.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4469   -3.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8657   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9542   -2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1143   -3.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1120   -2.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1812   -1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4275   -1.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2698   -2.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0234   -1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5331   -2.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8680   -3.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8486   -2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4445   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3390   -1.2710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064   -1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5853   -1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6023   -1.7191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7601   -1.4203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5354   -4.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7624   -2.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5308   -1.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4252   -0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202   -2.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -2.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -3.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -3.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.6617    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6909   -2.3533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527   -2.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 17  3  2  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19 13  1  1  0  0  0
 20  9  1  0  0  0  0
  8 21  1  4  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  1  0  0  0  0
 29 23  1  0  0  0  0
 30  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30 14  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 11  1  4  0  0  0
 32 20  2  0  0  0  0
 33 10  1  4  0  0  0
 33 28  2  0  0  0  0
 34 15  2  0  0  0  0
 34 26  1  0  0  0  0
 35 15  1  0  0  0  0
 35 27  2  0  0  0  0
 36 16  2  0  0  0  0
 36 22  1  0  0  0  0
 37 16  1  0  0  0  0
 37 27  1  0  0  0  0
 29 37  1  1  0  0  0
 38 18  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  2  0  0  0  0
 23 41  1  6  0  0  0
 25 42  1  1  0  0  0
 43 28  1  0  0  0  0
 51 13  1  0  0  0  0
 52 14  1  0  0  0  0
 53 19  1  0  0  0  0
 53 29  1  0  0  0  0
 24 54  1  1  0  0  0
 56 44  1  0  0  0  0
 56 45  1  0  0  0  0
 56 46  2  0  0  0  0
 56 54  1  0  0  0  0
 57 47  1  0  0  0  0
 57 48  2  0  0  0  0
 57 51  1  0  0  0  0
 57 55  1  0  0  0  0
 58 49  1  0  0  0  0
 58 50  2  0  0  0  0
 58 52  1  0  0  0  0
 58 55  1  0  0  0  0
 59 12  1  0  0  0  0
 59 21  1  0  0  0  0
 19 60  1  6  0  0  0
 23 61  1  1  0  0  0
 24 62  1  1  0  0  0
 25 63  1  1  0  0  0
 29 64  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0304822

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)C=CC1=CC=C(O)C=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <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)/t19-,23-,24-,25+,29-/m1/s1

> <INCHI_KEY>
DMZOKBALNZWDKI-FUEUKBNZSA-N

> <FORMULA>
C30H42N7O18P3S

> <MOLECULAR_WEIGHT>
913.677

> <EXACT_MASS>
913.151987801

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
83.58550882092541

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-3.5924191287675846

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207229248211

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978780263871

> <JCHEM_PKA_STRONGEST_BASIC>
4.006051873421032

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
204.60509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-coumaroyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304822
     RDKit          3D
Coumaroyl-CoA
101104  0  0  0  0  0  0  0  0999 V2000
    1.4190   -1.1284    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    0.3659    1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    0.6003    2.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    0.6888    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -0.0359    1.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175    0.3981    1.3876 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7143    1.8574    1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653    0.0924    2.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337   -0.6013    0.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    0.2798   -1.2581 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5410   -0.0860   -2.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455    1.9399   -1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164   -0.1012   -1.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250   -0.3898   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360   -0.7338   -1.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0617   -1.0019    0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3521   -0.5491   -0.1228 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0415   -0.4080    1.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5382   -0.1402    2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5402   -0.0967    3.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7078   -0.3395    2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0231   -0.4182    3.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3809   -0.2247    4.3510 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9764   -0.6855    2.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6799   -0.8793    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3892   -0.7959    0.4397 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3770   -0.5345    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1110    0.7837   -0.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2384    1.1568   -1.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9742    0.4231   -1.7485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5024    0.1524   -2.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9934    1.1551   -4.2096 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.2487    1.6773   -4.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1310    0.2971   -5.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1431    2.4967   -3.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    1.1463    0.0560 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9749    2.4962    0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    0.6975    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    0.7944    1.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735    0.2480   -1.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487   -0.2424   -1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325   -0.3446   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589   -0.8653   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1470   -0.1051   -1.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491   -1.9276   -0.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911   -2.7813    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   -3.3778    1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7179   -4.2927    0.9214 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329   -3.5935   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5550   -4.4203   -0.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023   -2.2436   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9952   -1.2242    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5289    0.1170    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5065    0.4507   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9470    1.7663   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347    2.7547    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9025    4.0469   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4457    2.4056    1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935    1.1141    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -1.6691    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -1.4016   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -1.3851    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    1.6256    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097   -0.1466    2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    0.3449    3.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    0.4211   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293    1.7598    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   -0.8338    3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600    2.3126   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696   -1.2119   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9298    0.5138    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3025   -1.6576   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8849   -1.1931   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4793    0.0143    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8130   -0.5575    5.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2668    0.2809    4.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4537   -1.0936    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8387    1.5788   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8884    1.6595   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888    1.2959   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5332   -0.5938   -5.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819    2.5227   -4.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    0.9401   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    2.6744    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984    1.6012    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299   -1.2030   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    0.4903   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046   -0.9499    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855    0.7259    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635    0.8854   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365   -2.3205    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8444   -3.6281    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8965   -4.1515    2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489   -2.6531    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1977   -2.0448   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2326   -1.3987    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9447   -0.2940   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7193    1.9872   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5449    4.8233    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0300    3.1977    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2107    0.8978    1.8737 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  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  3
 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  3
 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  1
 29 79  1  0
 30 80  1  6
 34 81  1  0
 35 82  1  0
 36 83  1  6
 37 84  1  0
 39 85  1  0
 41 86  1  0
 41 87  1  0
 42 88  1  0
 42 89  1  0
 44 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

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0      -9.799  -1.592   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.052  -4.406   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -30.402  -4.324   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -28.834  -6.482   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -27.749  -4.045   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -31.648  -5.229   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -30.080  -7.387   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -26.342  -4.672   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.138  -2.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.731  -3.556   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -21.037  -4.114   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -22.444  -3.488   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.019  -3.625   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -28.995  -4.951   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -31.487  -6.761   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.384  -3.835   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -25.096  -3.767   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.833  -2.373   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.079  -3.278   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.426  -2.999   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0     -19.791  -3.209   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0     -14.486  -2.651   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0     -32.733  -7.666   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -18.223  -5.367   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -25.257  -2.235   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -11.994  -0.841   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -12.918  -4.809   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.049  -3.938   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.240  -5.999   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.065  -6.113   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.619  -1.822   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.808  -4.313   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -5.740  -1.939   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.993  -4.753   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.468  -2.162   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -7.773  -2.720   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.959  -3.973   0.000  0.00  0.00           O+0
HETATM   56  P   UNK     0       1.095  -4.969   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0      -3.714  -3.067   0.000  0.00  0.00           P+0
HETATM   58  P   UNK     0      -6.366  -3.346   0.000  0.00  0.00           P+0
HETATM   59  S   UNK     0     -23.690  -4.393   0.000  0.00  0.00           S+0
HETATM   60  H   UNK     0       0.426  -3.405   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.254  -2.486   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.174  -0.895   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0     -11.672  -3.904   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.171   0.373   0.000  0.00  0.00           H+0
CONECT    1   30                                                            
CONECT    2   30                                                            
CONECT    3    6   17                                                       
CONECT    4    7   17                                                       
CONECT    5    8   17                                                       
CONECT    6    3   18                                                       
CONECT    7    4   18                                                       
CONECT    8    5   21                                                       
CONECT    9   10   20                                                       
CONECT   10    9   33                                                       
CONECT   11   12   32                                                       
CONECT   12   11   59                                                       
CONECT   13   19   51                                                       
CONECT   14   30   52                                                       
CONECT   15   34   35                                                       
CONECT   16   36   37                                                       
CONECT   17    3    4    5                                                  
CONECT   18    6    7   38                                                  
CONECT   19   13   24   53   60                                             
CONECT   20    9   32   39                                                  
CONECT   21    8   40   59                                                  
CONECT   22   26   27   36                                                  
CONECT   23   24   29   41   61                                             
CONECT   24   19   23   54   62                                             
CONECT   25   28   30   42   63                                             
CONECT   26   22   31   34                                                  
CONECT   27   22   35   37                                                  
CONECT   28   25   33   43                                                  
CONECT   29   23   37   53   64                                             
CONECT   30    1    2   14   25                                             
CONECT   31   26                                                            
CONECT   32   11   20                                                       
CONECT   33   10   28                                                       
CONECT   34   15   26                                                       
CONECT   35   15   27                                                       
CONECT   36   16   22                                                       
CONECT   37   16   27   29                                                  
CONECT   38   18                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   23                                                            
CONECT   42   25                                                            
CONECT   43   28                                                            
CONECT   44   56                                                            
CONECT   45   56                                                            
CONECT   46   56                                                            
CONECT   47   57                                                            
CONECT   48   57                                                            
CONECT   49   58                                                            
CONECT   50   58                                                            
CONECT   51   13   57                                                       
CONECT   52   14   58                                                       
CONECT   53   19   29                                                       
CONECT   54   24   56                                                       
CONECT   55   57   58                                                       
CONECT   56   44   45   46   54                                             
CONECT   57   47   48   51   55                                             
CONECT   58   49   50   52   55                                             
CONECT   59   12   21                                                       
CONECT   60   19                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   29                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

COMPND    HMDB0304822
HETATM    1  C1  UNL     1       1.419  -1.128   0.814  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.282   0.366   1.076  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.717   0.600   2.492  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.180   0.689   0.855  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.997  -0.036   1.724  1.00  0.00           O  
HETATM    6  P1  UNL     1      -2.617   0.398   1.388  1.00  0.00           P  
HETATM    7  O2  UNL     1      -2.714   1.857   1.041  1.00  0.00           O  
HETATM    8  O3  UNL     1      -3.565   0.092   2.743  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.134  -0.601   0.128  1.00  0.00           O  
HETATM   10  P2  UNL     1      -3.544   0.280  -1.258  1.00  0.00           P  
HETATM   11  O5  UNL     1      -2.541  -0.086  -2.336  1.00  0.00           O  
HETATM   12  O6  UNL     1      -3.445   1.940  -1.006  1.00  0.00           O  
HETATM   13  O7  UNL     1      -5.116  -0.101  -1.729  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.925  -0.390  -0.630  1.00  0.00           C  
HETATM   15  C6  UNL     1      -7.336  -0.734  -1.053  1.00  0.00           C  
HETATM   16  O8  UNL     1      -8.062  -1.002   0.091  1.00  0.00           O  
HETATM   17  C7  UNL     1      -9.352  -0.549  -0.123  1.00  0.00           C  
HETATM   18  N1  UNL     1     -10.041  -0.408   1.131  1.00  0.00           N  
HETATM   19  C8  UNL     1      -9.538  -0.140   2.333  1.00  0.00           C  
HETATM   20  N2  UNL     1     -10.540  -0.097   3.233  1.00  0.00           N  
HETATM   21  C9  UNL     1     -11.708  -0.339   2.605  1.00  0.00           C  
HETATM   22  C10 UNL     1     -13.023  -0.418   3.008  1.00  0.00           C  
HETATM   23  N3  UNL     1     -13.381  -0.225   4.351  1.00  0.00           N  
HETATM   24  N4  UNL     1     -13.976  -0.685   2.100  1.00  0.00           N  
HETATM   25  C11 UNL     1     -13.680  -0.879   0.801  1.00  0.00           C  
HETATM   26  N5  UNL     1     -12.389  -0.796   0.440  1.00  0.00           N  
HETATM   27  C12 UNL     1     -11.377  -0.535   1.276  1.00  0.00           C  
HETATM   28  C13 UNL     1      -9.111   0.784  -0.812  1.00  0.00           C  
HETATM   29  O9  UNL     1     -10.238   1.157  -1.569  1.00  0.00           O  
HETATM   30  C14 UNL     1      -7.974   0.423  -1.748  1.00  0.00           C  
HETATM   31  O10 UNL     1      -8.502   0.152  -2.974  1.00  0.00           O  
HETATM   32  P3  UNL     1      -7.993   1.155  -4.210  1.00  0.00           P  
HETATM   33  O11 UNL     1      -9.249   1.677  -4.909  1.00  0.00           O  
HETATM   34  O12 UNL     1      -7.131   0.297  -5.401  1.00  0.00           O  
HETATM   35  O13 UNL     1      -7.143   2.497  -3.674  1.00  0.00           O  
HETATM   36  C15 UNL     1       2.082   1.146   0.056  1.00  0.00           C  
HETATM   37  O14 UNL     1       1.975   2.496   0.271  1.00  0.00           O  
HETATM   38  C16 UNL     1       3.493   0.698   0.004  1.00  0.00           C  
HETATM   39  O15 UNL     1       4.233   0.794   1.158  1.00  0.00           O  
HETATM   40  N6  UNL     1       3.973   0.248  -1.069  1.00  0.00           N  
HETATM   41  C17 UNL     1       5.249  -0.242  -1.416  1.00  0.00           C  
HETATM   42  C18 UNL     1       6.133  -0.345  -0.192  1.00  0.00           C  
HETATM   43  C19 UNL     1       7.459  -0.865  -0.604  1.00  0.00           C  
HETATM   44  O16 UNL     1       8.147  -0.105  -1.561  1.00  0.00           O  
HETATM   45  N7  UNL     1       7.949  -1.928  -0.128  1.00  0.00           N  
HETATM   46  C20 UNL     1       7.391  -2.781   0.820  1.00  0.00           C  
HETATM   47  C21 UNL     1       8.470  -3.378   1.728  1.00  0.00           C  
HETATM   48  S1  UNL     1       9.718  -4.293   0.921  1.00  0.00           S  
HETATM   49  C22 UNL     1      10.933  -3.594  -0.068  1.00  0.00           C  
HETATM   50  O17 UNL     1      11.555  -4.420  -0.883  1.00  0.00           O  
HETATM   51  C23 UNL     1      11.402  -2.244  -0.178  1.00  0.00           C  
HETATM   52  C24 UNL     1      10.995  -1.224   0.523  1.00  0.00           C  
HETATM   53  C25 UNL     1      11.529   0.117   0.343  1.00  0.00           C  
HETATM   54  C26 UNL     1      12.506   0.451  -0.555  1.00  0.00           C  
HETATM   55  C27 UNL     1      12.947   1.766  -0.655  1.00  0.00           C  
HETATM   56  C28 UNL     1      12.435   2.755   0.119  1.00  0.00           C  
HETATM   57  O18 UNL     1      12.902   4.047  -0.014  1.00  0.00           O  
HETATM   58  C29 UNL     1      11.446   2.406   1.024  1.00  0.00           C  
HETATM   59  C30 UNL     1      10.993   1.114   1.142  1.00  0.00           C  
HETATM   60  H1  UNL     1       0.824  -1.669   1.579  1.00  0.00           H  
HETATM   61  H2  UNL     1       1.090  -1.402  -0.197  1.00  0.00           H  
HETATM   62  H3  UNL     1       2.491  -1.385   0.993  1.00  0.00           H  
HETATM   63  H4  UNL     1       2.010   1.626   2.735  1.00  0.00           H  
HETATM   64  H5  UNL     1       2.510  -0.147   2.733  1.00  0.00           H  
HETATM   65  H6  UNL     1       0.862   0.345   3.152  1.00  0.00           H  
HETATM   66  H7  UNL     1      -0.402   0.421  -0.214  1.00  0.00           H  
HETATM   67  H8  UNL     1      -0.329   1.760   1.041  1.00  0.00           H  
HETATM   68  H9  UNL     1      -3.442  -0.834   3.086  1.00  0.00           H  
HETATM   69  H10 UNL     1      -2.560   2.313  -1.289  1.00  0.00           H  
HETATM   70  H11 UNL     1      -5.470  -1.212  -0.058  1.00  0.00           H  
HETATM   71  H12 UNL     1      -5.930   0.514   0.011  1.00  0.00           H  
HETATM   72  H13 UNL     1      -7.302  -1.658  -1.657  1.00  0.00           H  
HETATM   73  H14 UNL     1      -9.885  -1.193  -0.853  1.00  0.00           H  
HETATM   74  H15 UNL     1      -8.479   0.014   2.524  1.00  0.00           H  
HETATM   75  H16 UNL     1     -12.813  -0.557   5.161  1.00  0.00           H  
HETATM   76  H17 UNL     1     -14.267   0.281   4.575  1.00  0.00           H  
HETATM   77  H18 UNL     1     -14.454  -1.094   0.077  1.00  0.00           H  
HETATM   78  H19 UNL     1      -8.839   1.579  -0.089  1.00  0.00           H  
HETATM   79  H20 UNL     1     -10.888   1.660  -1.033  1.00  0.00           H  
HETATM   80  H21 UNL     1      -7.289   1.296  -1.845  1.00  0.00           H  
HETATM   81  H22 UNL     1      -7.533  -0.594  -5.509  1.00  0.00           H  
HETATM   82  H23 UNL     1      -6.282   2.523  -4.187  1.00  0.00           H  
HETATM   83  H24 UNL     1       1.576   0.940  -0.932  1.00  0.00           H  
HETATM   84  H25 UNL     1       1.480   2.674   1.087  1.00  0.00           H  
HETATM   85  H26 UNL     1       4.298   1.601   1.747  1.00  0.00           H  
HETATM   86  H27 UNL     1       5.230  -1.203  -1.985  1.00  0.00           H  
HETATM   87  H28 UNL     1       5.725   0.490  -2.123  1.00  0.00           H  
HETATM   88  H29 UNL     1       5.605  -0.950   0.541  1.00  0.00           H  
HETATM   89  H30 UNL     1       6.286   0.726   0.143  1.00  0.00           H  
HETATM   90  H31 UNL     1       8.264   0.885  -1.324  1.00  0.00           H  
HETATM   91  H32 UNL     1       6.637  -2.320   1.528  1.00  0.00           H  
HETATM   92  H33 UNL     1       6.844  -3.628   0.313  1.00  0.00           H  
HETATM   93  H34 UNL     1       7.896  -4.152   2.398  1.00  0.00           H  
HETATM   94  H35 UNL     1       8.849  -2.653   2.458  1.00  0.00           H  
HETATM   95  H36 UNL     1      12.198  -2.045  -0.943  1.00  0.00           H  
HETATM   96  H37 UNL     1      10.233  -1.399   1.279  1.00  0.00           H  
HETATM   97  H38 UNL     1      12.945  -0.294  -1.191  1.00  0.00           H  
HETATM   98  H39 UNL     1      13.719   1.987  -1.376  1.00  0.00           H  
HETATM   99  H40 UNL     1      12.545   4.823   0.548  1.00  0.00           H  
HETATM  100  H41 UNL     1      11.030   3.198   1.649  1.00  0.00           H  
HETATM  101  H42 UNL     1      10.211   0.898   1.874  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   40   40
CONECT   39   85
CONECT   40   41
CONECT   41   42   86   87
CONECT   42   43   88   89
CONECT   43   44   45   45
CONECT   44   90
CONECT   45   46
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

HMDB0304822
     RDKit          3D
Coumaroyl-CoA
101104  0  0  0  0  0  0  0  0999 V2000
    1.4190   -1.1284    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    0.3659    1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    0.6003    2.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    0.6888    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -0.0359    1.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175    0.3981    1.3876 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7143    1.8574    1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653    0.0924    2.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337   -0.6013    0.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    0.2798   -1.2581 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5410   -0.0860   -2.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455    1.9399   -1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164   -0.1012   -1.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250   -0.3898   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360   -0.7338   -1.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0617   -1.0019    0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3521   -0.5491   -0.1228 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0415   -0.4080    1.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5382   -0.1402    2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5402   -0.0967    3.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7078   -0.3395    2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0231   -0.4182    3.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3809   -0.2247    4.3510 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9764   -0.6855    2.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6799   -0.8793    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3892   -0.7959    0.4397 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3770   -0.5345    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1110    0.7837   -0.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2384    1.1568   -1.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9742    0.4231   -1.7485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5024    0.1524   -2.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9934    1.1551   -4.2096 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.2487    1.6773   -4.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1310    0.2971   -5.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1431    2.4967   -3.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    1.1463    0.0560 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9749    2.4962    0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    0.6975    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    0.7944    1.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735    0.2480   -1.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487   -0.2424   -1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325   -0.3446   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589   -0.8653   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1470   -0.1051   -1.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491   -1.9276   -0.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911   -2.7813    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   -3.3778    1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7179   -4.2927    0.9214 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329   -3.5935   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5550   -4.4203   -0.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023   -2.2436   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9952   -1.2242    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5289    0.1170    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5065    0.4507   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9470    1.7663   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347    2.7547    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9025    4.0469   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4457    2.4056    1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935    1.1141    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -1.6691    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -1.4016   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -1.3851    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    1.6256    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097   -0.1466    2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    0.3449    3.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    0.4211   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293    1.7598    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   -0.8338    3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600    2.3126   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696   -1.2119   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9298    0.5138    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3025   -1.6576   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8849   -1.1931   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4793    0.0143    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8130   -0.5575    5.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2668    0.2809    4.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4537   -1.0936    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8387    1.5788   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8884    1.6595   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888    1.2959   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5332   -0.5938   -5.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819    2.5227   -4.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    0.9401   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    2.6744    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984    1.6012    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299   -1.2030   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    0.4903   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046   -0.9499    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855    0.7259    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635    0.8854   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365   -2.3205    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8444   -3.6281    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8965   -4.1515    2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489   -2.6531    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1977   -2.0448   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2326   -1.3987    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9447   -0.2940   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7193    1.9872   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5449    4.8233    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0300    3.1977    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2107    0.8978    1.8737 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  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  3
 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  3
 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  1
 29 79  1  0
 30 80  1  6
 34 81  1  0
 35 82  1  0
 36 83  1  6
 37 84  1  0
 39 85  1  0
 41 86  1  0
 41 87  1  0
 42 88  1  0
 42 89  1  0
 44 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

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Coumaroyl-coenzyme A	ChEBI
4-Hydroxycinnamoyl-CoA	ChEBI

Chemical Formula

C₃₀H₄₂N₇O₁₈P₃S

Average Molecular Weight

913.677

Monoisotopic Molecular Weight

913.151987801

IUPAC Name

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

Traditional Name

4-coumaroyl-coa

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)C=CC1=CC=C(O)C=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

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)/t19-,23-,24-,25+,29-/m1/s1

InChI Key

DMZOKBALNZWDKI-FUEUKBNZSA-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

2-enoyl-CoA (CHEBI:15499 )

Ontology

Not Available

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

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

Drupe

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

Nut

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

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

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

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Tostada shell (FooDB: FOOD00992)
Taco shell (FooDB: FOOD00991)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.36	ALOGPS
logP	-3.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	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	204.61 m³·mol⁻¹	ChemAxon
Polarizability	83.59 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
AllCCS	[M+H]+	266.076	32859911
AllCCS	[M+H-H2O]+	266.558	32859911
AllCCS	[M+Na]+	265.427	32859911
AllCCS	[M+NH4]+	265.579	32859911
AllCCS	[M-H]-	263.482	32859911
AllCCS	[M+Na-2H]-	268.145	32859911
AllCCS	[M+HCOO]-	273.281	32859911
DeepCCS	[M-2H]-	253.286	30932474
DeepCCS	[M+Na]+	227.998	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumaroyl-CoA 10V, Positive-QTOF	splash10-000i-1980000210-ae7585c3f7c5a3ace22a	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumaroyl-CoA 20V, Positive-QTOF	splash10-0079-0980100000-ee66e5a3178e65c99417	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumaroyl-CoA 40V, Positive-QTOF	splash10-000i-2940000000-e5e685e6cba2b05a7068	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumaroyl-CoA 10V, Negative-QTOF	splash10-01rt-2910031322-cd497e088690b0636610	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumaroyl-CoA 20V, Negative-QTOF	splash10-001i-2901110010-4a99bba1039a26ec11c2	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumaroyl-CoA 40V, Negative-QTOF	splash10-056r-6900100000-e0951a04906b8e49efc1	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumaroyl-CoA 10V, Positive-QTOF	splash10-03di-0230000029-955240ef572d9ba3624f	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumaroyl-CoA 20V, Positive-QTOF	splash10-06tb-0930614264-fd880163921c9fd1066b	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumaroyl-CoA 40V, Positive-QTOF	splash10-0a4i-0612900000-bd23ce85548b6b0a10dd	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumaroyl-CoA 10V, Negative-QTOF	splash10-03di-0000000009-25f2b3cc402415b423d5	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumaroyl-CoA 20V, Negative-QTOF	splash10-02vi-7910207446-7441bdfd6ebb32013db1	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumaroyl-CoA 40V, Negative-QTOF	splash10-016r-5701513930-13808f7f5018e2618775	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112405

KNApSAcK ID

C00007280

Chemspider ID

21864784

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

15499

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Coumaroyl-CoA (HMDB0304822)

MOL for HMDB0304822 (Coumaroyl-CoA)

3D MOL for HMDB0304822 (Coumaroyl-CoA)

3D SDF for HMDB0304822 (Coumaroyl-CoA)

3D-SDF for HMDB0304822 (Coumaroyl-CoA)

PDB for HMDB0304822 (Coumaroyl-CoA)

3D PDB for HMDB0304822 (Coumaroyl-CoA)

SMILES for HMDB0304822 (Coumaroyl-CoA)

INCHI for HMDB0304822 (Coumaroyl-CoA)

Structure for HMDB0304822 (Coumaroyl-CoA)

3D Structure for HMDB0304822 (Coumaroyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra