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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:21:17 UTC

Update Date

2022-03-07 02:51:22 UTC

HMDB ID

HMDB0012223

Secondary Accession Numbers

HMDB12223

Metabolite Identification

Common Name

E-Phenylitaconyl-CoA

Description

E-Phenylitaconyl-CoA is involved in toluene degradation. E-phenylitaconyl-CoA reacts with water to produce 2-carboxymethyl-3-hydroxyphenylpropionyl-CoA. E-Phenylitaconyl-CoA is created from (R)-benzylsuccinyl-CoA and an oxidized electron acceptor, with a reduced electron acceptor as a byproduct.

Structure

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


  Mrv0541 02241203512D          

 62 65  0  0  1  0            999 V2000
   22.5632   -7.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2276   -8.8295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7924   -7.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7924   -6.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9850   -9.5717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1570   -9.5717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5632   -6.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0343   -6.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5568   -8.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9286   -8.8152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1073   -6.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0930   -7.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6860  -10.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4792   -6.5994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2007   -8.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4792   -7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8582   -7.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4560  -10.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1073   -5.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9724  -10.6280    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908  -10.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9724  -11.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5726   -9.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1444   -8.2442    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.4165   -7.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1444   -9.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7447   -7.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7027   -8.2442    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.9890   -7.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7027   -9.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3030   -7.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1382   -8.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662   -7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5657   -8.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2794   -7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9931   -8.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7068   -7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4206   -8.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1485   -7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8621   -8.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5616   -7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2752   -8.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8776   -7.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1940   -7.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8621   -9.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1485   -7.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2794   -7.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4245   -7.8303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7092   -8.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -7.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7075   -9.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971   -7.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802   -8.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -6.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141   -5.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4261   -7.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5665   -7.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510   -8.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   -6.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -7.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543   -6.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -6.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 49  2  0  0  0  0
 52 50  1  0  0  0  0
 53 50  2  0  0  0  0
 54 52  1  0  0  0  0
 55 54  2  0  0  0  0
 56 54  1  0  0  0  0
 58 57  1  0  0  0  0
 59 57  2  0  0  0  0
 60 58  2  0  0  0  0
 61 59  1  0  0  0  0
 62 60  1  0  0  0  0
 62 61  2  0  0  0  0
 53 57  1  0  0  0  0
M  END

HMDB0012223
     RDKit          3D
E-Phenylitaconyl-CoA
106109  0  0  0  0  0  0  0  0999 V2000
    2.0832    0.1571    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -1.0358   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -1.3710   -1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -0.8030   -1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.2190   -2.4717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    0.3610   -3.3897 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5531    1.2850   -4.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -1.1343   -4.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    0.9947   -2.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935   -0.0993   -1.6035 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7713    0.2028   -0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -1.6990   -1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457    0.0196   -1.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216    1.0885   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7405    1.1117   -1.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2272   -0.0849   -0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5444    0.1491   -0.5479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0765   -0.8199    0.3688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6490   -1.0944    1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4251   -2.0584    2.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3407   -2.4029    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3865   -3.3250    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6455   -4.1469    2.3108 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1251   -3.3875    0.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8905   -2.6120   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8886   -1.7187   -0.9897 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1202   -1.6260    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5321    1.5160    0.1053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7332    2.1682   -0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4154    2.1783   -0.6820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8866    3.2305   -1.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4323    4.7363   -0.8992 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1981    4.7178   -0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3027    5.8969   -2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7004    5.2495    0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -2.2097    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609   -3.2544   -0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -2.6873    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -3.8677    0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -2.0155    2.2001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -2.6249    3.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -1.6224    4.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -0.4349    3.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -0.5561    2.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341    0.7863    4.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483    1.9020    3.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051    1.4686    3.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705    2.7688    2.8035 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8228    3.0240    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3674    4.1573    0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0277    1.9796    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5161    0.8065    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7592   -0.3133   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777   -0.7945   -1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1766   -1.8750   -2.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4064   -2.4968   -2.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041   -2.0062   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0097   -0.9459   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604    2.2726   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275    3.5153   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    4.6363   -1.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8631    3.3561   -2.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    0.0524    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.3299    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    1.0659   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -0.4147   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621   -1.8773   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -2.0318   -2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -1.7453   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -0.5368   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -1.2739   -4.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -2.2992   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566    2.0173   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    1.1153   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8568    1.1513   -2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1317    0.1491   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978   -0.6084    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9139   -4.5358    2.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6376   -4.3941    2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5476   -2.7402   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2974    1.3906    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2789    1.7010   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7333    2.5969    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0326    5.8863   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7408    6.2364    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -1.9232    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -3.6542   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -1.0704    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586   -3.5222    3.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707   -2.9320    2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -1.2925    4.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   -2.1135    4.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    0.8905    5.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    2.1794    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7557    2.7864    4.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2347    0.5349    2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5516    1.3019    4.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984    0.7034    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8768   -0.3468   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -2.2089   -2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6354   -3.3172   -2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2817   -2.4901   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7060   -0.5617    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    2.4515   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1485    1.4742   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096    3.0434   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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 57102  1  0
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 59104  1  0
 59105  1  0
 62106  1  0
M  END


  Mrv0541 02241203512D          

 62 65  0  0  1  0            999 V2000
   22.5632   -7.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2276   -8.8295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7924   -7.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7924   -6.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9850   -9.5717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1570   -9.5717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5632   -6.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0343   -6.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5568   -8.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9286   -8.8152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1073   -6.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0930   -7.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6860  -10.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2007   -8.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4560  -10.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9931   -8.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7068   -7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4206   -8.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1485   -7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2752   -8.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8776   -7.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1940   -7.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8621   -9.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2794   -7.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2802   -8.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1391   -6.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 49  2  0  0  0  0
 52 50  1  0  0  0  0
 53 50  2  0  0  0  0
 54 52  1  0  0  0  0
 55 54  2  0  0  0  0
 56 54  1  0  0  0  0
 58 57  1  0  0  0  0
 59 57  2  0  0  0  0
 60 58  2  0  0  0  0
 61 59  1  0  0  0  0
 62 60  1  0  0  0  0
 62 61  2  0  0  0  0
 53 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012223

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C(C)(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(=O)NCCC(=O)NCCSC(=O)C(\CC(=O)O)=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-12+/t20-,24-,25-,26?,30-/m1/s1

> <INCHI_KEY>
CIZCKPNGZPENDV-IZNHDNMWSA-N

> <FORMULA>
C32H44N7O19P3S

> <MOLECULAR_WEIGHT>
955.714

> <EXACT_MASS>
955.162552487

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
86.04344169085262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-3-({[2-(3-{3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}carbonyl)-4-phenylbut-3-enoic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-4.865260629800856

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
2.6631720890122184

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8249897615650523

> <JCHEM_PKA_STRONGEST_BASIC>
4.992105908746032

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
213.2477

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-[({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)carbonyl]-4-phenylbut-3-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012223
     RDKit          3D
E-Phenylitaconyl-CoA
106109  0  0  0  0  0  0  0  0999 V2000
    2.0832    0.1571    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -1.0358   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -1.3710   -1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -0.8030   -1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.2190   -2.4717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    0.3610   -3.3897 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5531    1.2850   -4.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -1.1343   -4.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    0.9947   -2.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935   -0.0993   -1.6035 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7713    0.2028   -0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -1.6990   -1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457    0.0196   -1.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216    1.0885   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7405    1.1117   -1.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2272   -0.0849   -0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5444    0.1491   -0.5479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0765   -0.8199    0.3688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6490   -1.0944    1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4251   -2.0584    2.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3407   -2.4029    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3865   -3.3250    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6455   -4.1469    2.3108 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1251   -3.3875    0.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8905   -2.6120   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8886   -1.7187   -0.9897 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1202   -1.6260    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5321    1.5160    0.1053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7332    2.1682   -0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4154    2.1783   -0.6820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8866    3.2305   -1.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4323    4.7363   -0.8992 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1981    4.7178   -0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3027    5.8969   -2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7004    5.2495    0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -2.2097    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609   -3.2544   -0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -2.6873    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -3.8677    0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -2.0155    2.2001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -2.6249    3.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -1.6224    4.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -0.4349    3.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -0.5561    2.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341    0.7863    4.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483    1.9020    3.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051    1.4686    3.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705    2.7688    2.8035 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8228    3.0240    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3674    4.1573    0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0277    1.9796    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5161    0.8065    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7592   -0.3133   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777   -0.7945   -1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1766   -1.8750   -2.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4064   -2.4968   -2.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041   -2.0062   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0097   -0.9459   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604    2.2726   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275    3.5153   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    4.6363   -1.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8631    3.3561   -2.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    0.0524    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.3299    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    1.0659   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -0.4147   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621   -1.8773   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -2.0318   -2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -1.7453   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -0.5368   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -1.2739   -4.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -2.2992   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566    2.0173   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    1.1153   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8568    1.1513   -2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7978   -0.6084    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9139   -4.5358    2.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6376   -4.3941    2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5476   -2.7402   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2974    1.3906    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2789    1.7010   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7333    2.5969    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0326    5.8863   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7408    6.2364    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -1.9232    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -3.6542   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -1.0704    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586   -3.5222    3.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707   -2.9320    2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -1.2925    4.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   -2.1135    4.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    0.8905    5.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    2.1794    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7557    2.7864    4.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2347    0.5349    2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5516    1.3019    4.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984    0.7034    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8768   -0.3468   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -2.2089   -2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6354   -3.3172   -2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2817   -2.4901   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7060   -0.5617    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    2.4515   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1485    1.4742   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096    3.0434   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      42.118 -14.291   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      41.492 -16.482   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.679 -13.864   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      40.679 -12.372   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      41.039 -17.867   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.493 -17.867   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      42.118 -11.893   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      42.997 -13.065   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      40.239 -15.576   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      39.067 -16.455   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.400 -11.600   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      39.374 -14.584   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      38.614 -19.066   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      38.228 -12.319   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      37.708 -16.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.228 -13.811   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      37.069 -14.617   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      41.918 -19.119   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      39.400 -10.081   0.000  0.00  0.00           N+0
HETATM   20  P   UNK     0      37.282 -19.839   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      35.636 -19.379   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      37.282 -21.384   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      36.536 -18.507   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      35.736 -15.389   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      34.377 -14.617   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      35.736 -16.935   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      34.990 -14.057   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      33.045 -15.389   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      31.713 -14.617   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      33.045 -16.935   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      32.299 -14.057   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.058 -15.389   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.417 -14.617   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      19.723 -15.389   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      21.055 -14.617   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.387 -15.389   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.719 -14.617   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      25.052 -15.389   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      26.411 -14.617   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.743 -15.389   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      29.048 -14.617   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.380 -15.389   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.638 -13.441   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.362 -13.437   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      27.743 -16.935   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      26.411 -13.098   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      21.055 -13.098   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0      15.726 -14.617   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      14.390 -15.384   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.058 -14.611   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      14.387 -16.924   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      13.061 -13.071   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.723 -15.379   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.397 -12.304   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.400 -10.764   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      15.729 -13.076   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.391 -14.606   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.055 -15.373   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.394 -13.066   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.723 -14.600   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.061 -12.293   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.726 -13.060   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1    5    9                                                  
CONECT    3    1    4   12                                                  
CONECT    4    3   11    7                                                  
CONECT    5    2    6   18                                                  
CONECT    6    5   13   10                                                  
CONECT    7    4    8                                                       
CONECT    8    1    7                                                       
CONECT    9    2   10                                                       
CONECT   10    6    9   15                                                  
CONECT   11    4   19   14                                                  
CONECT   12    3   16                                                       
CONECT   13    6   20                                                       
CONECT   14   11   16                                                       
CONECT   15   10   17                                                       
CONECT   16   12   14                                                       
CONECT   17   15   24                                                       
CONECT   18    5                                                            
CONECT   19   11                                                            
CONECT   20   13   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   17   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   42                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   33   48                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43   44                                             
CONECT   42   29   41                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   35                                                            
CONECT   48   32   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   52   53                                                  
CONECT   51   49                                                            
CONECT   52   50   54                                                       
CONECT   53   50   57                                                       
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   58   59   53                                                  
CONECT   58   57   60                                                       
CONECT   59   57   61                                                       
CONECT   60   58   62                                                       
CONECT   61   59   62                                                       
CONECT   62   60   61                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

COMPND    HMDB0012223
HETATM    1  C1  UNL     1       2.083   0.157   0.079  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.731  -1.036  -0.727  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.915  -1.371  -1.612  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.480  -0.803  -1.572  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.569   0.219  -2.472  1.00  0.00           O  
HETATM    6  P1  UNL     1      -0.861   0.361  -3.390  1.00  0.00           P  
HETATM    7  O2  UNL     1      -0.553   1.285  -4.539  1.00  0.00           O  
HETATM    8  O3  UNL     1      -1.275  -1.134  -4.070  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.071   0.995  -2.450  1.00  0.00           O  
HETATM   10  P2  UNL     1      -2.994  -0.099  -1.603  1.00  0.00           P  
HETATM   11  O5  UNL     1      -2.771   0.203  -0.116  1.00  0.00           O  
HETATM   12  O6  UNL     1      -2.480  -1.699  -1.846  1.00  0.00           O  
HETATM   13  O7  UNL     1      -4.646   0.020  -1.845  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.222   1.089  -1.204  1.00  0.00           C  
HETATM   15  C6  UNL     1      -6.740   1.112  -1.444  1.00  0.00           C  
HETATM   16  O8  UNL     1      -7.227  -0.085  -0.924  1.00  0.00           O  
HETATM   17  C7  UNL     1      -8.544   0.149  -0.548  1.00  0.00           C  
HETATM   18  N1  UNL     1      -9.077  -0.820   0.369  1.00  0.00           N  
HETATM   19  C8  UNL     1      -8.649  -1.094   1.607  1.00  0.00           C  
HETATM   20  N2  UNL     1      -9.425  -2.058   2.116  1.00  0.00           N  
HETATM   21  C9  UNL     1     -10.341  -2.403   1.220  1.00  0.00           C  
HETATM   22  C10 UNL     1     -11.386  -3.325   1.199  1.00  0.00           C  
HETATM   23  N3  UNL     1     -11.646  -4.147   2.311  1.00  0.00           N  
HETATM   24  N4  UNL     1     -12.125  -3.388   0.076  1.00  0.00           N  
HETATM   25  C11 UNL     1     -11.891  -2.612  -0.990  1.00  0.00           C  
HETATM   26  N5  UNL     1     -10.889  -1.719  -0.990  1.00  0.00           N  
HETATM   27  C12 UNL     1     -10.120  -1.626   0.127  1.00  0.00           C  
HETATM   28  C13 UNL     1      -8.532   1.516   0.105  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.733   2.168  -0.015  1.00  0.00           O  
HETATM   30  C14 UNL     1      -7.415   2.178  -0.682  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.887   3.230  -1.453  1.00  0.00           O  
HETATM   32  P3  UNL     1      -7.432   4.736  -0.899  1.00  0.00           P  
HETATM   33  O11 UNL     1      -6.198   4.718  -0.027  1.00  0.00           O  
HETATM   34  O12 UNL     1      -7.303   5.897  -2.103  1.00  0.00           O  
HETATM   35  O13 UNL     1      -8.700   5.249   0.137  1.00  0.00           O  
HETATM   36  C15 UNL     1       1.386  -2.210   0.145  1.00  0.00           C  
HETATM   37  O14 UNL     1       1.061  -3.254  -0.782  1.00  0.00           O  
HETATM   38  C16 UNL     1       2.372  -2.687   1.077  1.00  0.00           C  
HETATM   39  O15 UNL     1       2.855  -3.868   0.881  1.00  0.00           O  
HETATM   40  N6  UNL     1       2.876  -2.015   2.200  1.00  0.00           N  
HETATM   41  C17 UNL     1       3.857  -2.625   3.107  1.00  0.00           C  
HETATM   42  C18 UNL     1       4.187  -1.622   4.177  1.00  0.00           C  
HETATM   43  C19 UNL     1       4.871  -0.435   3.599  1.00  0.00           C  
HETATM   44  O16 UNL     1       5.328  -0.556   2.412  1.00  0.00           O  
HETATM   45  N7  UNL     1       5.034   0.786   4.292  1.00  0.00           N  
HETATM   46  C20 UNL     1       5.748   1.902   3.703  1.00  0.00           C  
HETATM   47  C21 UNL     1       7.205   1.469   3.531  1.00  0.00           C  
HETATM   48  S1  UNL     1       8.170   2.769   2.803  1.00  0.00           S  
HETATM   49  C22 UNL     1       7.823   3.024   1.099  1.00  0.00           C  
HETATM   50  O17 UNL     1       7.367   4.157   0.713  1.00  0.00           O  
HETATM   51  C23 UNL     1       8.028   1.980   0.087  1.00  0.00           C  
HETATM   52  C24 UNL     1       8.516   0.807   0.404  1.00  0.00           C  
HETATM   53  C25 UNL     1       8.759  -0.313  -0.484  1.00  0.00           C  
HETATM   54  C26 UNL     1       7.878  -0.795  -1.397  1.00  0.00           C  
HETATM   55  C27 UNL     1       8.177  -1.875  -2.236  1.00  0.00           C  
HETATM   56  C28 UNL     1       9.406  -2.497  -2.154  1.00  0.00           C  
HETATM   57  C29 UNL     1      10.304  -2.006  -1.223  1.00  0.00           C  
HETATM   58  C30 UNL     1      10.010  -0.946  -0.401  1.00  0.00           C  
HETATM   59  C31 UNL     1       7.760   2.273  -1.356  1.00  0.00           C  
HETATM   60  C32 UNL     1       8.528   3.515  -1.730  1.00  0.00           C  
HETATM   61  O18 UNL     1       7.967   4.636  -1.722  1.00  0.00           O  
HETATM   62  O19 UNL     1       9.863   3.356  -2.076  1.00  0.00           O  
HETATM   63  H1  UNL     1       3.125   0.052   0.444  1.00  0.00           H  
HETATM   64  H2  UNL     1       1.435   0.330   0.971  1.00  0.00           H  
HETATM   65  H3  UNL     1       2.059   1.066  -0.583  1.00  0.00           H  
HETATM   66  H4  UNL     1       3.373  -0.415  -1.966  1.00  0.00           H  
HETATM   67  H5  UNL     1       3.662  -1.877  -1.001  1.00  0.00           H  
HETATM   68  H6  UNL     1       2.581  -2.032  -2.429  1.00  0.00           H  
HETATM   69  H7  UNL     1       0.269  -1.745  -2.092  1.00  0.00           H  
HETATM   70  H8  UNL     1      -0.298  -0.537  -0.808  1.00  0.00           H  
HETATM   71  H9  UNL     1      -2.240  -1.274  -4.151  1.00  0.00           H  
HETATM   72  H10 UNL     1      -2.926  -2.299  -1.236  1.00  0.00           H  
HETATM   73  H11 UNL     1      -4.757   2.017  -1.628  1.00  0.00           H  
HETATM   74  H12 UNL     1      -5.039   1.115  -0.116  1.00  0.00           H  
HETATM   75  H13 UNL     1      -6.857   1.151  -2.540  1.00  0.00           H  
HETATM   76  H14 UNL     1      -9.132   0.149  -1.489  1.00  0.00           H  
HETATM   77  H15 UNL     1      -7.798  -0.608   2.126  1.00  0.00           H  
HETATM   78  H16 UNL     1     -10.914  -4.536   2.937  1.00  0.00           H  
HETATM   79  H17 UNL     1     -12.638  -4.394   2.536  1.00  0.00           H  
HETATM   80  H18 UNL     1     -12.548  -2.740  -1.854  1.00  0.00           H  
HETATM   81  H19 UNL     1      -8.297   1.391   1.176  1.00  0.00           H  
HETATM   82  H20 UNL     1     -10.279   1.701  -0.698  1.00  0.00           H  
HETATM   83  H21 UNL     1      -6.733   2.597   0.079  1.00  0.00           H  
HETATM   84  H22 UNL     1      -8.033   5.886  -2.743  1.00  0.00           H  
HETATM   85  H23 UNL     1      -8.741   6.236   0.184  1.00  0.00           H  
HETATM   86  H24 UNL     1       0.450  -1.923   0.694  1.00  0.00           H  
HETATM   87  H25 UNL     1       1.931  -3.654  -1.012  1.00  0.00           H  
HETATM   88  H26 UNL     1       2.569  -1.070   2.437  1.00  0.00           H  
HETATM   89  H27 UNL     1       3.359  -3.522   3.563  1.00  0.00           H  
HETATM   90  H28 UNL     1       4.771  -2.932   2.595  1.00  0.00           H  
HETATM   91  H29 UNL     1       3.268  -1.293   4.705  1.00  0.00           H  
HETATM   92  H30 UNL     1       4.851  -2.114   4.927  1.00  0.00           H  
HETATM   93  H31 UNL     1       4.626   0.890   5.260  1.00  0.00           H  
HETATM   94  H32 UNL     1       5.301   2.179   2.752  1.00  0.00           H  
HETATM   95  H33 UNL     1       5.756   2.786   4.362  1.00  0.00           H  
HETATM   96  H34 UNL     1       7.235   0.535   2.975  1.00  0.00           H  
HETATM   97  H35 UNL     1       7.552   1.302   4.601  1.00  0.00           H  
HETATM   98  H36 UNL     1       8.798   0.703   1.474  1.00  0.00           H  
HETATM   99  H37 UNL     1       6.877  -0.347  -1.489  1.00  0.00           H  
HETATM  100  H38 UNL     1       7.430  -2.209  -2.943  1.00  0.00           H  
HETATM  101  H39 UNL     1       9.635  -3.317  -2.792  1.00  0.00           H  
HETATM  102  H40 UNL     1      11.282  -2.490  -1.147  1.00  0.00           H  
HETATM  103  H41 UNL     1      10.706  -0.562   0.328  1.00  0.00           H  
HETATM  104  H42 UNL     1       6.685   2.452  -1.499  1.00  0.00           H  
HETATM  105  H43 UNL     1       8.148   1.474  -2.024  1.00  0.00           H  
HETATM  106  H44 UNL     1      10.510   3.043  -1.351  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3    4   36
CONECT    3   66   67   68
CONECT    4    5   69   70
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   71
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   72
CONECT   13   14
CONECT   14   15   73   74
CONECT   15   16   30   75
CONECT   16   17
CONECT   17   18   28   76
CONECT   18   19   27
CONECT   19   20   20   77
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   78   79
CONECT   24   25   25
CONECT   25   26   80
CONECT   26   27   27
CONECT   28   29   30   81
CONECT   29   82
CONECT   30   31   83
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   84
CONECT   35   85
CONECT   36   37   38   86
CONECT   37   87
CONECT   38   39   39   40
CONECT   40   41   88
CONECT   41   42   89   90
CONECT   42   43   91   92
CONECT   43   44   44   45
CONECT   45   46   93
CONECT   46   47   94   95
CONECT   47   48   96   97
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   52   59
CONECT   52   53   98
CONECT   53   54   54   58
CONECT   54   55   99
CONECT   55   56   56  100
CONECT   56   57  101
CONECT   57   58   58  102
CONECT   58  103
CONECT   59   60  104  105
CONECT   60   61   61   62
CONECT   62  106
END

HMDB0012223
     RDKit          3D
E-Phenylitaconyl-CoA
106109  0  0  0  0  0  0  0  0999 V2000
    2.0832    0.1571    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -1.0358   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -1.3710   -1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -0.8030   -1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.2190   -2.4717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    0.3610   -3.3897 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5531    1.2850   -4.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -1.1343   -4.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    0.9947   -2.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935   -0.0993   -1.6035 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7713    0.2028   -0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -1.6990   -1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457    0.0196   -1.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216    1.0885   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7405    1.1117   -1.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2272   -0.0849   -0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5444    0.1491   -0.5479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0765   -0.8199    0.3688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6490   -1.0944    1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4251   -2.0584    2.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3407   -2.4029    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3865   -3.3250    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6455   -4.1469    2.3108 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1251   -3.3875    0.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8905   -2.6120   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8886   -1.7187   -0.9897 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1202   -1.6260    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5321    1.5160    0.1053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7332    2.1682   -0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4154    2.1783   -0.6820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8866    3.2305   -1.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4323    4.7363   -0.8992 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1981    4.7178   -0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3027    5.8969   -2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7004    5.2495    0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -2.2097    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609   -3.2544   -0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -2.6873    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -3.8677    0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -2.0155    2.2001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -2.6249    3.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -1.6224    4.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -0.4349    3.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -0.5561    2.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341    0.7863    4.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483    1.9020    3.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051    1.4686    3.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705    2.7688    2.8035 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8228    3.0240    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3674    4.1573    0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0277    1.9796    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5161    0.8065    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7592   -0.3133   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777   -0.7945   -1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1766   -1.8750   -2.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4064   -2.4968   -2.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041   -2.0062   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0097   -0.9459   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604    2.2726   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275    3.5153   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    4.6363   -1.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8631    3.3561   -2.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    0.0524    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.3299    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    1.0659   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -0.4147   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621   -1.8773   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -2.0318   -2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -1.7453   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -0.5368   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -1.2739   -4.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -2.2992   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566    2.0173   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    1.1153   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8568    1.1513   -2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1317    0.1491   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978   -0.6084    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9139   -4.5358    2.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6376   -4.3941    2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5476   -2.7402   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2974    1.3906    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2789    1.7010   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7333    2.5969    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0326    5.8863   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7408    6.2364    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -1.9232    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -3.6542   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -1.0704    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586   -3.5222    3.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707   -2.9320    2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -1.2925    4.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   -2.1135    4.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    0.8905    5.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    2.1794    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7557    2.7864    4.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2347    0.5349    2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5516    1.3019    4.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984    0.7034    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8768   -0.3468   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -2.2089   -2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6354   -3.3172   -2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2817   -2.4901   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7060   -0.5617    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    2.4515   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1485    1.4742   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096    3.0434   -1.3506 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
 57 58  2  0
 51 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 30 15  1  0
 58 53  1  0
 27 18  1  0
 27 21  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  3 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  8 71  1  0
 12 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  6
 17 76  1  6
 19 77  1  0
 23 78  1  0
 23 79  1  0
 25 80  1  0
 28 81  1  1
 29 82  1  0
 30 83  1  1
 34 84  1  0
 35 85  1  0
 36 86  1  0
 37 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
 45 93  1  0
 46 94  1  0
 46 95  1  0
 47 96  1  0
 47 97  1  0
 52 98  1  0
 54 99  1  0
 55100  1  0
 56101  1  0
 57102  1  0
 58103  1  0
 59104  1  0
 59105  1  0
 62106  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(e)-2-Benzylidenesuccinyl-CoA	HMDB
(e)-2-Benzylidenesuccinyl-coenzyme A	HMDB
2-Benzylidenesuccinyl-CoA	HMDB
2-Benzylidenesuccinyl-coenzyme A	HMDB
(3E)-3-[({2-[(3-{[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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)carbonyl]-4-phenylbut-3-enoate	HMDB
(3E)-3-[({2-[(3-{[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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)carbonyl]-4-phenylbut-3-enoate	HMDB
(3E)-3-[({2-[(3-{[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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)carbonyl]-4-phenylbut-3-enoic acid	HMDB

Chemical Formula

C₃₂H₄₄N₇O₁₉P₃S

Average Molecular Weight

955.714

Monoisotopic Molecular Weight

955.162552487

IUPAC Name

(3E)-3-({[2-(3-{3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}carbonyl)-4-phenylbut-3-enoic acid

Traditional Name

(3E)-3-[({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)carbonyl]-4-phenylbut-3-enoic acid

CAS Registry Number

Not Available

SMILES

OC(C(C)(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(=O)NCCC(=O)NCCSC(=O)C(\CC(=O)O)=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-12+/t20-,24-,25-,26?,30-/m1/s1

InChI Key

CIZCKPNGZPENDV-IZNHDNMWSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0012223)
Membrane (HMDB: HMDB0012223)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.52 g/L	ALOGPS
logP	0.28	ALOGPS
logP	-4.9	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.99	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	400.93 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	213.25 m³·mol⁻¹	ChemAxon
Polarizability	86.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	255.073	30932474
DeepCCS	[M-H]-	253.42	30932474
DeepCCS	[M-2H]-	287.455	30932474
DeepCCS	[M+Na]+	261.23	30932474
AllCCS	[M+H]+	272.2	32859911
AllCCS	[M+H-H2O]+	272.8	32859911
AllCCS	[M+NH4]+	271.6	32859911
AllCCS	[M+Na]+	271.4	32859911
AllCCS	[M-H]-	269.0	32859911
AllCCS	[M+Na-2H]-	273.9	32859911
AllCCS	[M+HCOO]-	279.3	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-Phenylitaconyl-CoA 10V, Positive-QTOF	splash10-000i-1912101103-a34f7f74db344a0af045	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-Phenylitaconyl-CoA 20V, Positive-QTOF	splash10-000i-0921400000-ec6534686ffbd82063b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-Phenylitaconyl-CoA 40V, Positive-QTOF	splash10-000i-1901100000-8aa5a92bf6427215ba2e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-Phenylitaconyl-CoA 10V, Negative-QTOF	splash10-00o0-4923142616-4693c0f3398baaec2238	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-Phenylitaconyl-CoA 20V, Negative-QTOF	splash10-003r-4911100001-745164a83a21645e047d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-Phenylitaconyl-CoA 40V, Negative-QTOF	splash10-057i-5900000000-f3b519638c1d1258e32b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-Phenylitaconyl-CoA 10V, Positive-QTOF	splash10-0a4r-0300000009-5478915d1147030f36dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-Phenylitaconyl-CoA 20V, Positive-QTOF	splash10-000i-1900200002-fb752946db834cde7897	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-Phenylitaconyl-CoA 40V, Positive-QTOF	splash10-0002-0102900000-1eddfacebdd7fc4b046c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-Phenylitaconyl-CoA 10V, Negative-QTOF	splash10-0udi-0000000009-b00b41dfc92c22444434	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-Phenylitaconyl-CoA 20V, Negative-QTOF	splash10-0udr-4510000129-06d2c6e80f5873480a03	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-Phenylitaconyl-CoA 40V, Negative-QTOF	splash10-056r-9503502053-acdfaebd8b678e1c4a1f	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028867

KNApSAcK ID

Not Available

Chemspider ID

4444878

KEGG Compound ID

C09818

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281546

PDB ID

Not Available

ChEBI ID

27639

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for E-Phenylitaconyl-CoA (HMDB0012223)

MOL for HMDB0012223 (E-Phenylitaconyl-CoA)

3D MOL for HMDB0012223 (E-Phenylitaconyl-CoA)

3D SDF for HMDB0012223 (E-Phenylitaconyl-CoA)

3D-SDF for HMDB0012223 (E-Phenylitaconyl-CoA)

PDB for HMDB0012223 (E-Phenylitaconyl-CoA)

3D PDB for HMDB0012223 (E-Phenylitaconyl-CoA)

SMILES for HMDB0012223 (E-Phenylitaconyl-CoA)

INCHI for HMDB0012223 (E-Phenylitaconyl-CoA)

Structure for HMDB0012223 (E-Phenylitaconyl-CoA)

3D Structure for HMDB0012223 (E-Phenylitaconyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra