MiMeDB: Showing metabocard for 3-Methylglutaconyl-CoA (MMDBc0047919)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-23 23:15:11 UTC

Update Date

2024-04-30 20:32:33 UTC

Metabolite ID

MMDBc0047919

Metabolite Identification

Common Name

3-Methylglutaconyl-CoA

Description

3-Methylglutaconyl-CoA is a substrate for Methylglutaconyl-CoA hydratase (mitochondrial), Methylcrotonoyl-CoA carboxylase beta chain (mitochondrial) and Methylcrotonoyl-CoA carboxylase alpha chain (mitochondrial).

Structure

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


  Mrv1652306232019142D          

 57 59  0  0  1  0            999 V2000
   27.9058   -2.4782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.2384   -1.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6509   -3.2628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5709   -2.4782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8259   -3.2628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.1358   -3.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1601   -6.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9029   -6.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4456   -6.9317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7312   -6.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0167   -6.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4740   -5.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7312   -5.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4740   -4.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0451   -4.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7595   -4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1885   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0615   -2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4740   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8865   -2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7595   -3.2191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0450   -2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9029   -2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5529   -2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2029   -2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7279   -1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7279   -3.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3779   -1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3779   -3.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7279   -2.8066    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.3779   -2.8066    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7863   -2.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3409   -3.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   -4.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1659   -4.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3409   -4.7553    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.3409   -5.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6904   -2.2233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3036   -2.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0260   -1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0180   -2.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3036   -3.6003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8465   -1.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7325   -2.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0181   -4.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7325   -3.6002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4469   -2.3626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6174   -6.5192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.4752   -6.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0463   -6.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1896   -7.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1896   -6.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9042   -6.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3318   -6.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3318   -7.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7608   -6.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7608   -7.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 54  1  0  0  0  0
 54 50  1  0  0  0  0
 50 56  1  0  0  0  0
 56 49  2  0  0  0  0
 49 52  1  0  0  0  0
 52 51  2  0  0  0  0
 52 53  1  0  0  0  0
 54 55  2  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0001057
     RDKit          3D
3-Methylglutaconyl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
   12.2002   -1.1711   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8131   -1.6830    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5059   -2.6503    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6686   -3.2856   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2548   -4.2010    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1649   -2.9204   -1.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259   -1.0552    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4043   -1.2434   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4830   -1.9122   -1.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -0.5279    0.3519 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0543    0.8630    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6189    2.0443    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6263    2.3490   -0.3012 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191    2.7917    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    2.9361    1.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060    3.0842   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760    3.7255   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    2.9979    0.5686 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    1.7304    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    1.0842   -0.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    1.0847    1.5695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7956   -0.2724    1.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    1.6988    1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    3.1696    2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    1.0421    3.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    1.3288    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -0.0658    0.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -0.4442   -0.5665 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1255   -1.8645   -0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -0.4109   -2.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858    0.6774   -0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    0.2032    0.4813 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.7876   -0.8982    1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993    1.5531    1.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037   -0.3465   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    0.0165   -1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5676   -0.4522   -2.5322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7557   -1.8042   -2.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170   -2.0854   -2.5207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4097   -2.8299   -1.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178   -3.6067   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0837   -4.1708    0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3576   -3.7762    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3903   -4.0402    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1187   -4.9108    2.3902 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6054   -3.4654    1.1038 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8084   -2.6297    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7640   -2.4047   -0.7813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5494   -2.9363   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8618   -0.7906   -2.6715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9612   -0.5408   -4.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589    0.1948   -2.0988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0220    1.4812   -2.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3118    2.5288   -1.2889 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.6409    3.8593   -1.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9702    2.6720   -1.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6858    1.8008    0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2180   -0.7191   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4583   -0.4251   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484   -1.9817   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1869   -3.0040    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0016   -2.3458   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8698   -0.0141    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5230   -1.6083    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739    1.0626    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8034    0.5349    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7393    2.8695    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449    1.7188    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992    2.2314   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213    3.7921   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    2.1896   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    4.7497   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    3.9038   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    3.4770    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    1.1475    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -0.8589    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    3.3527    2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224    3.4801    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    3.7771    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973   -0.0386    2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    1.0880    2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131    1.5553    3.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    1.6807   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    1.8419    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -1.2656   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591    2.3920    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3117    1.1226   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -0.4495   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859   -0.1283   -3.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3072   -2.7300   -3.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4704   -3.7747   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3474   -4.6278    3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6874   -5.8325    2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7835   -2.1821   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8289   -0.7332   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2665   -1.0563   -4.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9838    0.1804   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3373    1.9394   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1663    2.1678    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 18 74  1  0
 21 75  1  1
 22 76  1  0
 24 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 30 85  1  0
 34 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  6
 39 90  1  6
 41 91  1  0
 45 92  1  0
 45 93  1  0
 47 94  1  0
 50 95  1  1
 51 96  1  0
 52 97  1  1
 56 98  1  0
 57 99  1  0
M  END


  Mrv1652306232019142D          

 57 59  0  0  1  0            999 V2000
   27.9058   -2.4782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.2384   -1.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6509   -3.2628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5709   -2.4782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8259   -3.2628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.1358   -3.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1601   -6.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9029   -6.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4456   -6.9317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7312   -6.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0167   -6.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4740   -5.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7312   -5.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4740   -4.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0451   -4.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7595   -4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1885   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0615   -2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4740   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8865   -2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7595   -3.2191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0450   -2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9029   -2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5529   -2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2029   -2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7279   -1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7279   -3.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3779   -1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3779   -3.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7279   -2.8066    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.3779   -2.8066    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7863   -2.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3409   -3.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   -4.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1659   -4.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3409   -4.7553    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.3409   -5.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6904   -2.2233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3036   -2.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0260   -1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0180   -2.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3036   -3.6003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8465   -1.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7325   -2.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0181   -4.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7325   -3.6002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4469   -2.3626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6174   -6.5192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.4752   -6.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0463   -6.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1896   -7.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1896   -6.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9042   -6.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3318   -6.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3318   -7.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7608   -6.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7608   -7.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 54  1  0  0  0  0
 54 50  1  0  0  0  0
 50 56  1  0  0  0  0
 56 49  2  0  0  0  0
 49 52  1  0  0  0  0
 52 51  2  0  0  0  0
 52 53  1  0  0  0  0
 54 55  2  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047919

> <DATABASE_NAME>
MIME

> <SMILES>
C\C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)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/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h8,12-13,15,20-22,26,39-40H,4-7,9-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-8+/t15-,20-,21-,22+,26-/m1/s1

> <INCHI_KEY>
ZMMFWDHIXCPOHZ-XRYKKJIBSA-N

> <FORMULA>
C27H42N7O19P3S

> <MOLECULAR_WEIGHT>
893.64

> <EXACT_MASS>
893.146904328

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
80.15672108827368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-[(2-{3-[(2R)-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]-3-methyl-5-oxopent-2-enoic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-5.371094233420126

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8988234498600307

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820860806439863

> <JCHEM_PKA_STRONGEST_BASIC>
3.8818875323259987

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
193.07760000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-3-methylglutaconyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001057
     RDKit          3D
3-Methylglutaconyl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
   12.2002   -1.1711   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8131   -1.6830    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5059   -2.6503    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6686   -3.2856   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2548   -4.2010    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1649   -2.9204   -1.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259   -1.0552    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4043   -1.2434   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4830   -1.9122   -1.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -0.5279    0.3519 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0543    0.8630    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6189    2.0443    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6263    2.3490   -0.3012 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191    2.7917    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    2.9361    1.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060    3.0842   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760    3.7255   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    2.9979    0.5686 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    1.7304    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    1.0842   -0.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    1.0847    1.5695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7956   -0.2724    1.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    1.6988    1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    3.1696    2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    1.0421    3.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    1.3288    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -0.0658    0.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -0.4442   -0.5665 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1255   -1.8645   -0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -0.4109   -2.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858    0.6774   -0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    0.2032    0.4813 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.7876   -0.8982    1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993    1.5531    1.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037   -0.3465   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    0.0165   -1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5676   -0.4522   -2.5322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7557   -1.8042   -2.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170   -2.0854   -2.5207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4097   -2.8299   -1.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178   -3.6067   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0837   -4.1708    0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3576   -3.7762    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3903   -4.0402    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1187   -4.9108    2.3902 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6054   -3.4654    1.1038 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8084   -2.6297    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7640   -2.4047   -0.7813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5494   -2.9363   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8618   -0.7906   -2.6715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9612   -0.5408   -4.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589    0.1948   -2.0988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0220    1.4812   -2.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3118    2.5288   -1.2889 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.6409    3.8593   -1.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9702    2.6720   -1.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6858    1.8008    0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2180   -0.7191   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4583   -0.4251   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484   -1.9817   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1869   -3.0040    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0016   -2.3458   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8698   -0.0141    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5230   -1.6083    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739    1.0626    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8034    0.5349    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7393    2.8695    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449    1.7188    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992    2.2314   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213    3.7921   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    2.1896   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    4.7497   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    3.9038   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    3.4770    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    1.1475    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -0.8589    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    3.3527    2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224    3.4801    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    3.7771    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973   -0.0386    2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    1.0880    2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131    1.5553    3.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    1.6807   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    1.8419    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -1.2656   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591    2.3920    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3117    1.1226   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -0.4495   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859   -0.1283   -3.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3072   -2.7300   -3.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4704   -3.7747   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3474   -4.6278    3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6874   -5.8325    2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7835   -2.1821   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8289   -0.7332   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2665   -1.0563   -4.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9838    0.1804   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3373    1.9394   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1663    2.1678    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 18 74  1  0
 21 75  1  1
 22 76  1  0
 24 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 30 85  1  0
 34 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  6
 39 90  1  6
 41 91  1  0
 45 92  1  0
 45 93  1  0
 47 94  1  0
 50 95  1  1
 51 96  1  0
 52 97  1  1
 56 98  1  0
 57 99  1  0
M  END

HEADER    PROTEIN                                 23-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-20         0                                  
HETATM    1  C   UNK     0      52.091  -4.626   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      50.845  -3.721   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      51.615  -6.091   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      49.599  -4.626   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      50.075  -6.091   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      52.520  -7.337   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      39.499 -12.169   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.885 -12.939   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      38.165 -12.939   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      36.832 -12.169   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      35.498 -12.939   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      38.218  -9.859   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.832 -10.629   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      38.218  -8.319   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      35.551  -8.319   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      36.884  -7.549   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.552  -6.009   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.448  -3.905   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.218  -5.239   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.988  -3.905   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.884  -6.009   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      35.551  -5.239   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      40.885  -5.239   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      43.965  -5.239   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      47.045  -5.239   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      42.425  -3.699   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      42.425  -6.779   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      45.505  -3.699   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      45.505  -6.779   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      42.425  -5.239   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      45.505  -5.239   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      48.134  -4.150   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      49.170  -7.337   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      47.629  -8.877   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      50.710  -8.877   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      49.170  -8.877   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      49.170 -10.417   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      53.555  -4.150   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      54.700  -5.181   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      54.182  -2.743   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      56.034  -4.411   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      54.700  -6.721   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      55.713  -2.904   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      57.367  -5.180   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      56.034  -7.490   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      57.367  -6.720   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      58.701  -4.410   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      42.219 -12.169   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      47.554 -12.169   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      44.886 -12.169   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      48.887 -14.479   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      48.887 -12.939   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      50.221 -12.169   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      43.553 -12.939   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      43.553 -14.479   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      46.220 -12.939   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      46.220 -14.479   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   54                                                       
CONECT   49   56   52                                                       
CONECT   50   54   56                                                       
CONECT   51   52                                                            
CONECT   52   49   51   53                                                  
CONECT   53   52                                                            
CONECT   54   48   50   55                                                  
CONECT   55   54                                                            
CONECT   56   50   49   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

COMPND    HMDB0001057
HETATM    1  C1  UNL     1      12.200  -1.171  -1.325  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.813  -1.683   0.002  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.506  -2.650   0.566  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.669  -3.286  -0.028  1.00  0.00           C  
HETATM    5  O1  UNL     1      14.255  -4.201   0.586  1.00  0.00           O  
HETATM    6  O2  UNL     1      14.165  -2.920  -1.255  1.00  0.00           O  
HETATM    7  C5  UNL     1      10.626  -1.055   0.683  1.00  0.00           C  
HETATM    8  C6  UNL     1       9.404  -1.243  -0.121  1.00  0.00           C  
HETATM    9  O3  UNL     1       9.483  -1.912  -1.139  1.00  0.00           O  
HETATM   10  S1  UNL     1       7.860  -0.528   0.352  1.00  0.00           S  
HETATM   11  C7  UNL     1       8.054   0.863   1.524  1.00  0.00           C  
HETATM   12  C8  UNL     1       8.619   2.044   0.745  1.00  0.00           C  
HETATM   13  N1  UNL     1       7.626   2.349  -0.301  1.00  0.00           N  
HETATM   14  C9  UNL     1       6.319   2.792   0.049  1.00  0.00           C  
HETATM   15  O4  UNL     1       6.025   2.936   1.251  1.00  0.00           O  
HETATM   16  C10 UNL     1       5.306   3.084  -0.972  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.076   3.726  -0.422  1.00  0.00           C  
HETATM   18  N2  UNL     1       3.363   2.998   0.569  1.00  0.00           N  
HETATM   19  C12 UNL     1       2.774   1.730   0.444  1.00  0.00           C  
HETATM   20  O5  UNL     1       2.851   1.084  -0.623  1.00  0.00           O  
HETATM   21  C13 UNL     1       2.030   1.085   1.570  1.00  0.00           C  
HETATM   22  O6  UNL     1       1.796  -0.272   1.273  1.00  0.00           O  
HETATM   23  C14 UNL     1       0.658   1.699   1.760  1.00  0.00           C  
HETATM   24  C15 UNL     1       0.716   3.170   2.050  1.00  0.00           C  
HETATM   25  C16 UNL     1       0.094   1.042   3.048  1.00  0.00           C  
HETATM   26  C17 UNL     1      -0.318   1.329   0.679  1.00  0.00           C  
HETATM   27  O7  UNL     1      -0.514  -0.066   0.637  1.00  0.00           O  
HETATM   28  P1  UNL     1      -1.639  -0.444  -0.567  1.00  0.00           P  
HETATM   29  O8  UNL     1      -2.125  -1.864  -0.371  1.00  0.00           O  
HETATM   30  O9  UNL     1      -0.822  -0.411  -2.054  1.00  0.00           O  
HETATM   31  O10 UNL     1      -2.886   0.677  -0.491  1.00  0.00           O  
HETATM   32  P2  UNL     1      -4.169   0.203   0.481  1.00  0.00           P  
HETATM   33  O11 UNL     1      -3.788  -0.898   1.458  1.00  0.00           O  
HETATM   34  O12 UNL     1      -4.599   1.553   1.447  1.00  0.00           O  
HETATM   35  O13 UNL     1      -5.504  -0.347  -0.384  1.00  0.00           O  
HETATM   36  C18 UNL     1      -5.394   0.017  -1.724  1.00  0.00           C  
HETATM   37  C19 UNL     1      -6.568  -0.452  -2.532  1.00  0.00           C  
HETATM   38  O14 UNL     1      -6.756  -1.804  -2.540  1.00  0.00           O  
HETATM   39  C20 UNL     1      -8.117  -2.085  -2.521  1.00  0.00           C  
HETATM   40  N3  UNL     1      -8.410  -2.830  -1.338  1.00  0.00           N  
HETATM   41  C21 UNL     1      -7.518  -3.607  -0.694  1.00  0.00           C  
HETATM   42  N4  UNL     1      -8.084  -4.171   0.366  1.00  0.00           N  
HETATM   43  C22 UNL     1      -9.358  -3.776   0.441  1.00  0.00           C  
HETATM   44  C23 UNL     1     -10.390  -4.040   1.312  1.00  0.00           C  
HETATM   45  N5  UNL     1     -10.119  -4.911   2.390  1.00  0.00           N  
HETATM   46  N6  UNL     1     -11.605  -3.465   1.104  1.00  0.00           N  
HETATM   47  C24 UNL     1     -11.808  -2.630   0.040  1.00  0.00           C  
HETATM   48  N7  UNL     1     -10.764  -2.405  -0.781  1.00  0.00           N  
HETATM   49  C25 UNL     1      -9.549  -2.936  -0.633  1.00  0.00           C  
HETATM   50  C26 UNL     1      -8.862  -0.791  -2.671  1.00  0.00           C  
HETATM   51  O15 UNL     1      -8.961  -0.541  -4.061  1.00  0.00           O  
HETATM   52  C27 UNL     1      -7.859   0.195  -2.099  1.00  0.00           C  
HETATM   53  O16 UNL     1      -8.022   1.481  -2.615  1.00  0.00           O  
HETATM   54  P3  UNL     1      -8.312   2.529  -1.289  1.00  0.00           P  
HETATM   55  O17 UNL     1      -7.641   3.859  -1.525  1.00  0.00           O  
HETATM   56  O18 UNL     1      -9.970   2.672  -1.081  1.00  0.00           O  
HETATM   57  O19 UNL     1      -7.686   1.801   0.117  1.00  0.00           O  
HETATM   58  H1  UNL     1      13.218  -0.719  -1.265  1.00  0.00           H  
HETATM   59  H2  UNL     1      11.458  -0.425  -1.696  1.00  0.00           H  
HETATM   60  H3  UNL     1      12.248  -1.982  -2.084  1.00  0.00           H  
HETATM   61  H4  UNL     1      12.187  -3.004   1.558  1.00  0.00           H  
HETATM   62  H5  UNL     1      15.002  -2.346  -1.353  1.00  0.00           H  
HETATM   63  H6  UNL     1      10.870  -0.014   0.835  1.00  0.00           H  
HETATM   64  H7  UNL     1      10.523  -1.608   1.666  1.00  0.00           H  
HETATM   65  H8  UNL     1       7.074   1.063   1.964  1.00  0.00           H  
HETATM   66  H9  UNL     1       8.803   0.535   2.263  1.00  0.00           H  
HETATM   67  H10 UNL     1       8.739   2.870   1.444  1.00  0.00           H  
HETATM   68  H11 UNL     1       9.545   1.719   0.250  1.00  0.00           H  
HETATM   69  H12 UNL     1       7.899   2.231  -1.306  1.00  0.00           H  
HETATM   70  H13 UNL     1       5.721   3.792  -1.742  1.00  0.00           H  
HETATM   71  H14 UNL     1       4.995   2.190  -1.547  1.00  0.00           H  
HETATM   72  H15 UNL     1       4.371   4.750  -0.083  1.00  0.00           H  
HETATM   73  H16 UNL     1       3.395   3.904  -1.293  1.00  0.00           H  
HETATM   74  H17 UNL     1       3.283   3.477   1.526  1.00  0.00           H  
HETATM   75  H18 UNL     1       2.597   1.147   2.499  1.00  0.00           H  
HETATM   76  H19 UNL     1       2.117  -0.859   1.989  1.00  0.00           H  
HETATM   77  H20 UNL     1       1.380   3.353   2.907  1.00  0.00           H  
HETATM   78  H21 UNL     1      -0.322   3.480   2.397  1.00  0.00           H  
HETATM   79  H22 UNL     1       0.986   3.777   1.159  1.00  0.00           H  
HETATM   80  H23 UNL     1       0.397  -0.039   2.977  1.00  0.00           H  
HETATM   81  H24 UNL     1      -1.005   1.088   2.971  1.00  0.00           H  
HETATM   82  H25 UNL     1       0.513   1.555   3.916  1.00  0.00           H  
HETATM   83  H26 UNL     1       0.113   1.681  -0.302  1.00  0.00           H  
HETATM   84  H27 UNL     1      -1.289   1.842   0.786  1.00  0.00           H  
HETATM   85  H28 UNL     1      -0.299  -1.266  -2.098  1.00  0.00           H  
HETATM   86  H29 UNL     1      -4.359   2.392   0.988  1.00  0.00           H  
HETATM   87  H30 UNL     1      -5.312   1.123  -1.845  1.00  0.00           H  
HETATM   88  H31 UNL     1      -4.456  -0.450  -2.104  1.00  0.00           H  
HETATM   89  H32 UNL     1      -6.386  -0.128  -3.591  1.00  0.00           H  
HETATM   90  H33 UNL     1      -8.307  -2.730  -3.420  1.00  0.00           H  
HETATM   91  H34 UNL     1      -6.470  -3.775  -0.974  1.00  0.00           H  
HETATM   92  H35 UNL     1     -10.347  -4.628   3.347  1.00  0.00           H  
HETATM   93  H36 UNL     1      -9.687  -5.832   2.212  1.00  0.00           H  
HETATM   94  H37 UNL     1     -12.784  -2.182  -0.109  1.00  0.00           H  
HETATM   95  H38 UNL     1      -9.829  -0.733  -2.183  1.00  0.00           H  
HETATM   96  H39 UNL     1      -8.266  -1.056  -4.567  1.00  0.00           H  
HETATM   97  H40 UNL     1      -7.984   0.180  -0.996  1.00  0.00           H  
HETATM   98  H41 UNL     1     -10.337   1.939  -0.523  1.00  0.00           H  
HETATM   99  H42 UNL     1      -8.166   2.168   0.894  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    3    7
CONECT    3    4   61
CONECT    4    5    5    6
CONECT    6   62
CONECT    7    8   63   64
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   65   66
CONECT   12   13   67   68
CONECT   13   14   69
CONECT   14   15   15   16
CONECT   16   17   70   71
CONECT   17   18   72   73
CONECT   18   19   74
CONECT   19   20   20   21
CONECT   21   22   23   75
CONECT   22   76
CONECT   23   24   25   26
CONECT   24   77   78   79
CONECT   25   80   81   82
CONECT   26   27   83   84
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   85
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   86
CONECT   35   36
CONECT   36   37   87   88
CONECT   37   38   52   89
CONECT   38   39
CONECT   39   40   50   90
CONECT   40   41   49
CONECT   41   42   42   91
CONECT   42   43
CONECT   43   44   44   49
CONECT   44   45   46
CONECT   45   92   93
CONECT   46   47   47
CONECT   47   48   94
CONECT   48   49   49
CONECT   50   51   52   95
CONECT   51   96
CONECT   52   53   97
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56   98
CONECT   57   99
END

HMDB0001057
     RDKit          3D
3-Methylglutaconyl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
   12.2002   -1.1711   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8131   -1.6830    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5059   -2.6503    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6686   -3.2856   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2548   -4.2010    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1649   -2.9204   -1.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259   -1.0552    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4043   -1.2434   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4830   -1.9122   -1.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -0.5279    0.3519 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0543    0.8630    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6189    2.0443    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6263    2.3490   -0.3012 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191    2.7917    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    2.9361    1.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060    3.0842   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760    3.7255   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    2.9979    0.5686 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    1.7304    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    1.0842   -0.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    1.0847    1.5695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7956   -0.2724    1.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    1.6988    1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    3.1696    2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    1.0421    3.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    1.3288    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -0.0658    0.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -0.4442   -0.5665 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1255   -1.8645   -0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -0.4109   -2.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858    0.6774   -0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    0.2032    0.4813 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.7876   -0.8982    1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993    1.5531    1.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037   -0.3465   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    0.0165   -1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5676   -0.4522   -2.5322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7557   -1.8042   -2.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170   -2.0854   -2.5207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4097   -2.8299   -1.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178   -3.6067   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0837   -4.1708    0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3576   -3.7762    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3903   -4.0402    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1187   -4.9108    2.3902 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6054   -3.4654    1.1038 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8084   -2.6297    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7640   -2.4047   -0.7813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5494   -2.9363   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8618   -0.7906   -2.6715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9612   -0.5408   -4.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589    0.1948   -2.0988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0220    1.4812   -2.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3118    2.5288   -1.2889 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.6409    3.8593   -1.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9702    2.6720   -1.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6858    1.8008    0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2180   -0.7191   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4583   -0.4251   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484   -1.9817   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1869   -3.0040    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0016   -2.3458   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8698   -0.0141    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5230   -1.6083    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739    1.0626    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8034    0.5349    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7393    2.8695    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449    1.7188    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992    2.2314   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213    3.7921   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    2.1896   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    4.7497   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    3.9038   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    3.4770    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    1.1475    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -0.8589    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    3.3527    2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224    3.4801    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    3.7771    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973   -0.0386    2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    1.0880    2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131    1.5553    3.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    1.6807   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    1.8419    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -1.2656   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591    2.3920    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3117    1.1226   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -0.4495   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859   -0.1283   -3.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3072   -2.7300   -3.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4704   -3.7747   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3474   -4.6278    3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6874   -5.8325    2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7835   -2.1821   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8289   -0.7332   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2665   -1.0563   -4.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9838    0.1804   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3373    1.9394   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1663    2.1678    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 18 74  1  0
 21 75  1  1
 22 76  1  0
 24 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 30 85  1  0
 34 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  6
 39 90  1  6
 41 91  1  0
 45 92  1  0
 45 93  1  0
 47 94  1  0
 50 95  1  1
 51 96  1  0
 52 97  1  1
 56 98  1  0
 57 99  1  0
M  END

Synonyms

Value	Source
(e)-3-Methylglutaconyl-1-CoA	ChEBI
3-Methylglutaconyl-CoA	ChEBI
(E)-3-Methylglutaconyl-1-coenzyme A	HMDB
3-Methylglutaconyl CoA	HMDB
3-Methylglutaconyl-coenzyme A	HMDB
beta-Methylglutaconyl-CoA	HMDB
beta-Methylglutaconyl-coenzyme A	HMDB
trans-3-Methylglutaconyl-CoA	HMDB
trans-3-Methylglutaconyl-coenzyme A	HMDB
β-Methylglutaconyl-CoA	HMDB
β-Methylglutaconyl-coenzyme A	HMDB

Molecular Formula

C₂₇H₄₂N₇O₁₉P₃S

Average Mass

893.64

Monoisotopic Mass

893.146904328

IUPAC Name

(2E)-5-[(2-{3-[(2R)-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]-3-methyl-5-oxopent-2-enoic acid

Traditional Name

trans-3-methylglutaconyl-coa

CAS Registry Number

6247-73-0

SMILES

C\C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)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/C(O)=O

InChI Identifier

InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h8,12-13,15,20-22,26,39-40H,4-7,9-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-8+/t15-,20-,21-,22+,26-/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

glutaconyl-CoA (CHEBI:15488 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.23 g/L	ALOGPS
logP	-0.45	ALOGPS
logP	-5.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	3.88	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	23	ChemAxon
Refractivity	193.08 m³·mol⁻¹	ChemAxon
Polarizability	80.16 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05po-0000000490-cbc9a61bb844c103b165	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-0500000290-c038c5d0f184f7392dda	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1029000000-92441da9568ff9cb8322	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000000090-7573bd59b264f1bcb00d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0103-6600101490-16597c66f6c0d3e33dc7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-7602501690-2bab8341968bb9154e73	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane
Mitochondria

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
MMDBp0192162	Methylcrotonoyl-CoA carboxylase beta chain, mitochondrial	Enzyme	Q9HCC0	Homo sapiens
MMDBp0192164	Methylcrotonoyl-CoA carboxylase subunit alpha, mitochondrial	Enzyme	Q96RQ3	Homo sapiens
MMDBp0192594	Methylglutaconyl-CoA hydratase, mitochondrial	Enzyme	Q13825	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0001621	3-Methylcrotonyl-CoA	3-Methylglutaconyl-CoA	methylcrotonoyl-CoA carboxylase 1 (alpha)	VMH; KEGG	30371894
MMDBr0001651	3-Methylglutaconyl-CoA	3-Hydroxy-3-methylglutaryl-CoA	AU RNA binding protein/enoyl-CoA hydratase	VMH	12434311 3082934
MMDBr0008329	3-Methylcrotonyl-CoA	3-Methylglutaconyl-CoA	Not Available	VMH	30371894
MMDBr0008330	3-Hydroxy-3-methylglutaryl-CoA	3-Methylglutaconyl-CoA	Not Available	VMH	30371894
MMDBr0008592	3-Methylglutaconyl-CoA	3-Methylglutaconic acid	Not Available	VMH	30371894

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	61	Human feces; Human pleural fluid plaque; Human ; Human stool	Metabolic reconstruction
Bacteria	Proteobacteria	57	Human feces; Human sputum; Human ; Human unknown; Human pleural fluid plaque	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Actinobacteria	27	Human feces; Human	Metabolic reconstruction
Bacteria	Bacteroidetes	10	Human feces; Human ; Human supragingival plaque; Human subgingival plaque; Human saliva	Metabolic reconstruction
Archaea	Euryarchaeota	1		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0001057

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022396

KNApSAcK ID

Not Available

Chemspider ID

10140111

KEGG Compound ID

C03231

BioCyc ID

TRANS-3-METHYL-GLUTACONYL-COA

BiGG ID

Not Available

Wikipedia Link

3-Methylglutaconyl-CoA

METLIN ID

Not Available

PubChem Compound

11966117

PDB ID

Not Available

ChEBI ID

15488

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for 3-Methylglutaconyl-CoA (MMDBc0047919)

MOL for #<Metabolite:0x00005634be78e6e8>

3D MOL for #<Metabolite:0x00005634be78e6e8>

3D SDF for #<Metabolite:0x00005634be78e6e8>

3D-SDF for #<Metabolite:0x00005634be78e6e8>

PDB for #<Metabolite:0x00005634be78e6e8>

3D PDB for #<Metabolite:0x00005634be78e6e8>

SMILES for #<Metabolite:0x00005634be78e6e8>

INCHI for #<Metabolite:0x00005634be78e6e8>

Structure for #<Metabolite:0x00005634be78e6e8>

3D Structure for #<Metabolite:0x00005634be78e6e8>