MiMeDB: Showing metabocard for Mesaconyl-CoA (MMDBc0048815)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:10:55 UTC

Update Date

2025-01-16 09:45:45 UTC

Metabolite ID

MMDBc0048815

Metabolite Identification

Common Name

Mesaconyl-CoA

Description

This compound belongs to the family of Acyl CoAs. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304302200102D          

 91 93  0  0  1  0            999 V2000
   11.2351    1.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    1.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    0.7117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2351    1.1242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2351    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2351   -0.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9496    0.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3621    1.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6641    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2938   -0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0343   -0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3785    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7488    1.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0083    1.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0930    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0930   -0.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8075    0.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8075    1.5367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5219    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1517   -0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8922   -0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2364    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6067    1.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8661    1.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9509    0.2992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6654    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6654    1.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3798    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3798   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6654   -0.9383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0943   -0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0943   -1.7633    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.8088   -0.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0943    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5068   -0.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8088    1.1242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6818    1.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8062    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3937    1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1081    1.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812    1.7282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792    0.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2187   -0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5042   -0.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312   -1.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9331   -0.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0917   -0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3165   -0.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095   -0.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772    0.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6628   -0.1133    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2503    0.6012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0753   -0.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483   -0.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338   -0.1133    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463    0.6012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8213   -0.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193    0.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -0.8505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751   -0.8505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    0.2992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7823    0.7485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -0.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    0.5767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3354    1.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    0.4905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -0.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -0.0524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    2.0735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    3.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.9241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    0.9174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    1.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    1.2912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    1.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    2.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    2.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    1.1197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3911    0.5677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173    1.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019    1.4168    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    0.6322    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6568    2.2014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1865    1.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 62 59  1  1  0  0  0
 62 63  1  6  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  6  0  0  0
 65 67  1  1  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  2  0  0  0  0
 67 77  1  0  0  0  0
 71 77  1  0  0  0  0
 72 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 65 81  1  0  0  0  0
 81 82  1  1  0  0  0
 81 83  1  6  0  0  0
 83 84  1  0  0  0  0
 81 85  1  0  0  0  0
 62 85  1  0  0  0  0
 85 86  1  1  0  0  0
 85 87  1  1  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 88 90  1  0  0  0  0
 88 91  2  0  0  0  0
M  CHG  5  32  -1  52  -1  56  -1  89  -1  90  -1
M  END


  Mrv1652304302200102D          

 91 93  0  0  1  0            999 V2000
   11.2351    1.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    1.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    0.7117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2351    1.1242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2351    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2351   -0.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9496    0.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3621    1.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6641    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2938   -0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0343   -0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3785    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7488    1.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0083    1.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0930    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0930   -0.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8075    0.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8075    1.5367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5219    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1517   -0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8922   -0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2364    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6067    1.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8661    1.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9509    0.2992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6654    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6654    1.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3798    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3798   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6654   -0.9383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0943   -0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0943   -1.7633    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.8088   -0.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0943    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5068   -0.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8088    1.1242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6818    1.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8062    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3937    1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1081    1.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812    1.7282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792    0.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2187   -0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5042   -0.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312   -1.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9331   -0.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0917   -0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3165   -0.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095   -0.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772    0.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6628   -0.1133    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2503    0.6012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0753   -0.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483   -0.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338   -0.1133    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463    0.6012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8213   -0.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193    0.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -0.8505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751   -0.8505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    0.2992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7823    0.7485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -0.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    0.5767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3354    1.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    0.4905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -0.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -0.0524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    2.0735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    3.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.9241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    0.9174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    1.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    1.2912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    1.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    2.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    2.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    1.1197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3911    0.5677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173    1.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019    1.4168    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    0.6322    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6568    2.2014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1865    1.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 62 59  1  1  0  0  0
 62 63  1  6  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  6  0  0  0
 65 67  1  1  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  2  0  0  0  0
 67 77  1  0  0  0  0
 71 77  1  0  0  0  0
 72 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 65 81  1  0  0  0  0
 81 82  1  1  0  0  0
 81 83  1  6  0  0  0
 83 84  1  0  0  0  0
 81 85  1  0  0  0  0
 62 85  1  0  0  0  0
 85 86  1  1  0  0  0
 85 87  1  1  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 88 90  1  0  0  0  0
 88 91  2  0  0  0  0
M  CHG  5  32  -1  52  -1  56  -1  89  -1  90  -1
M  END
> <DATABASE_ID>
MMDBc0048815

> <DATABASE_NAME>
MIME

> <SMILES>
[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC(=O)C(=C(/[H])C([O-])=O)\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP([O-])(=O)OP([O-])(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C(N=C([H])N=C23)N([H])[H])[C@]([H])(O[H])[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b13-8+/t14-,18-,19-,20+,24-/m1/s1

> <INCHI_KEY>
LVBVWNJPMXCQJE-CBBDEUQJSA-I

> <FORMULA>
C26H35N7O19P3S

> <MOLECULAR_WEIGHT>
874.58

> <EXACT_MASS>
874.094872003

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
76.39879127766136

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-5

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-5.071464976556985

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8838975527150632

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8194753942386983

> <JCHEM_PKA_STRONGEST_BASIC>
4.079845972067161

> <JCHEM_POLAR_SURFACE_AREA>
415.0799999999999

> <JCHEM_REFRACTIVITY>
194.8787

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-APR-22         0                                  
HETATM    1  H   UNK     0      20.972   3.639   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0      19.639   2.869   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      19.639   1.329   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0      20.972   2.099   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      20.972   0.559   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      20.972  -0.981   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      22.306   1.329   0.000  0.00  0.00           N+0
HETATM    8  H   UNK     0      23.076   2.662   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0      23.640   0.559   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      22.948  -0.818   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0      24.331  -0.818   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      24.973   1.329   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      25.664   2.705   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      24.282   2.705   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      26.307   0.559   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      26.307  -0.981   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      27.641   1.329   0.000  0.00  0.00           N+0
HETATM   18  H   UNK     0      27.641   2.869   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      28.974   0.559   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      28.283  -0.818   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      29.665  -0.818   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      30.308   1.329   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      30.999   2.705   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      29.617   2.705   0.000  0.00  0.00           H+0
HETATM   25  S   UNK     0      31.642   0.559   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      32.975   1.329   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      32.975   2.869   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      34.309   0.559   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.309  -0.981   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      32.975  -1.751   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      35.643  -1.751   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      35.643  -3.291   0.000  0.00  0.00           O-1
HETATM   33  O   UNK     0      36.976  -0.981   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      35.643   1.329   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      36.413  -0.005   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      36.976   2.099   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      34.873   2.662   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0      18.305   0.559   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.535   1.892   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      18.869   2.662   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      16.765   3.226   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      16.201   1.122   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0      19.075  -0.775   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      17.741  -1.545   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      19.845  -2.109   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      20.409  -0.005   0.000  0.00  0.00           H+0
HETATM   47  C   UNK     0      16.971  -0.211   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0      15.524  -0.738   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      16.444  -1.659   0.000  0.00  0.00           H+0
HETATM   50  O   UNK     0      15.637   0.559   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0      14.304  -0.211   0.000  0.00  0.00           P+0
HETATM   52  O   UNK     0      13.534   1.122   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0      15.074  -1.545   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.970  -0.981   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0      11.636  -0.211   0.000  0.00  0.00           P+0
HETATM   56  O   UNK     0      12.406   1.122   0.000  0.00  0.00           O-1
HETATM   57  O   UNK     0      10.866  -1.545   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.303   0.559   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.969  -0.211   0.000  0.00  0.00           C+0
HETATM   60  H   UNK     0       8.278  -1.588   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.660  -1.588   0.000  0.00  0.00           H+0
HETATM   62  C   UNK     0       7.635   0.559   0.000  0.00  0.00           C+0
HETATM   63  H   UNK     0       8.927   1.397   0.000  0.00  0.00           H+0
HETATM   64  O   UNK     0       6.229  -0.068   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       5.198   1.077   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0       4.359   2.368   0.000  0.00  0.00           H+0
HETATM   67  N   UNK     0       3.667   0.916   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       2.897  -0.418   0.000  0.00  0.00           C+0
HETATM   69  H   UNK     0       3.523  -1.825   0.000  0.00  0.00           H+0
HETATM   70  N   UNK     0       1.390  -0.098   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0       1.229   1.434   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.017   2.339   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0       0.144   3.870   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0       1.551   4.497   0.000  0.00  0.00           C+0
HETATM   75  H   UNK     0       1.712   6.028   0.000  0.00  0.00           H+0
HETATM   76  N   UNK     0       2.797   3.592   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0       2.636   2.060   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      -1.424   1.713   0.000  0.00  0.00           N+0
HETATM   79  H   UNK     0      -2.669   2.618   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.585   0.181   0.000  0.00  0.00           H+0
HETATM   81  C   UNK     0       5.968   2.410   0.000  0.00  0.00           C+0
HETATM   82  H   UNK     0       6.937   3.607   0.000  0.00  0.00           H+0
HETATM   83  O   UNK     0       5.342   3.817   0.000  0.00  0.00           O+0
HETATM   84  H   UNK     0       4.711   5.222   0.000  0.00  0.00           H+0
HETATM   85  C   UNK     0       7.474   2.090   0.000  0.00  0.00           C+0
HETATM   86  H   UNK     0       6.330   1.060   0.000  0.00  0.00           H+0
HETATM   87  O   UNK     0       8.619   3.121   0.000  0.00  0.00           O+0
HETATM   88  P   UNK     0      10.084   2.645   0.000  0.00  0.00           P+0
HETATM   89  O   UNK     0       9.608   1.180   0.000  0.00  0.00           O-1
HETATM   90  O   UNK     0      10.559   4.109   0.000  0.00  0.00           O-1
HETATM   91  O   UNK     0      11.548   2.169   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   38                                             
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   28   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38    3   39   43   47                                             
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   38   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47   38   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   55                                                       
CONECT   55   54   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55   59                                                       
CONECT   59   58   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59   63   64   85                                             
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66   67   81                                             
CONECT   66   65                                                            
CONECT   67   65   68   77                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72   77                                                  
CONECT   72   71   73   78                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   67   71                                                  
CONECT   78   72   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   65   82   83   85                                             
CONECT   82   81                                                            
CONECT   83   81   84                                                       
CONECT   84   83                                                            
CONECT   85   81   62   86   87                                             
CONECT   86   85                                                            
CONECT   87   85   88                                                       
CONECT   88   87   89   90   91                                             
CONECT   89   88                                                            
CONECT   90   88                                                            
CONECT   91   88                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  186    0
END

Synonyms

Value	Source
2-Methylfumaroyl-CoA(5-)	ChEBI
2-Methylfumaroyl-coenzyme A(5-)	ChEBI
2-Methylfumaryl-CoA	ChEBI
Mesaconyl-coenzyme A(5-)	ChEBI

Molecular Formula

C₂₆H₃₅N₇O₁₉P₃S

Average Mass

874.58

Monoisotopic Mass

874.094872003

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC(=O)C(=C(/[H])C([O-])=O)\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP([O-])(=O)OP([O-])(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C(N=C([H])N=C23)N([H])[H])[C@]([H])(O[H])[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b13-8+/t14-,18-,19-,20+,24-/m1/s1

InChI Key

LVBVWNJPMXCQJE-CBBDEUQJSA-I

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acyl-CoA oxoanion (CHEBI:75635 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.6 g/L	ALOGPS
logP	-0.01	ALOGPS
logP	-5.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.08	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	415.08 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	194.88 m³·mol⁻¹	ChemAxon
Polarizability	76.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	415.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	124.6
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	491.5
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	578.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	407.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	142.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	2771.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	210.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	448.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	228.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	164.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	129.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	137.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	278.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	264.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	94.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	294.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1419.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	849.5

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0038837	Mesaconyl-CoA	Mesaconic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species
Bacteria/Eubacteria	Proteobacteria	2
Bacteria/Eubacteria	Chloroflexi	1
Archaea/Archaea	Euryarchaeota	2

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30785662

KEGG Compound ID

Not Available

BioCyc ID

CPD-9408

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71728453

PDB ID

Not Available

ChEBI ID

75635

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

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

Showing metabocard for Mesaconyl-CoA (MMDBc0048815)

MOL for #<Metabolite:0x00007f9aba083c50>

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3D PDB for #<Metabolite:0x00007f9aba083c50>

SMILES for #<Metabolite:0x00007f9aba083c50>

INCHI for #<Metabolite:0x00007f9aba083c50>

Structure for #<Metabolite:0x00007f9aba083c50>

3D Structure for #<Metabolite:0x00007f9aba083c50>