You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Showing metabocard for 3-Methylglutaconyl-CoA (HMDB0001057)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 14:59:40 UTC
HMDB IDHMDB0001057
Secondary Accession Numbers
  • HMDB01057
Metabolite Identification
Common Name3-Methylglutaconyl-CoA
Descriptiontrans-3-methylglutaconyl-CoA 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. Thus, trans-3-methylglutaconyl-CoA is considered to be a fatty ester lipid molecule. trans-3-methylglutaconyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1592933285
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001057 (3-Methylglutaconyl-CoA)


  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
Download

3D MOL for HMDB0001057 (3-Methylglutaconyl-CoA)

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
   13.5543    1.7277    1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2199    1.2742    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0415    1.0084   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0950    1.1343   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2463    1.5065   -1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8175    0.8336   -2.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0687    1.1093    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8800    0.6468    1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7785   -0.5416    0.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6047    1.7681    0.5680 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188    0.8595   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8586    0.2780   -1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152   -0.4274   -2.3077 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158   -1.5329   -1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878   -1.9656   -0.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -2.2258   -2.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -3.3420   -1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721   -2.8399   -0.5332 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -1.9170   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -1.5256   -1.6194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -1.4330    0.7694 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0322   -1.9681    1.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -1.7473    0.9865 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4487   -1.1734    2.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -3.2372    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -1.1901   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -1.5789    0.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -0.9632   -0.8569 P   0  0  1  0  0  5  0  0  0  0  0  0
   -1.7639   -0.9945   -2.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541   -1.9786   -1.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    0.5938   -0.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730    1.4397   -1.8615 P   0  0  1  0  0  5  0  0  0  0  0  0
   -2.4892    2.6823   -1.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    0.5011   -3.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853    1.8903   -1.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3861    2.0134   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8489    2.4255   -0.4024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6933    1.5212   -0.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8384    1.4335   -0.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6486    0.2997   -0.5126 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6053    0.2963   -1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1709   -0.9177   -1.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5781   -1.6710   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8012   -3.0038   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7934   -3.7759   -0.8345 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0177   -3.4891    0.7883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0751   -2.7376    1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8697   -1.4724    1.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6153   -0.8972    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2425    1.4276    1.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1973    1.6533    2.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2781    2.6044    1.0374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9218    3.8268    1.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2555    4.8309    2.2995 P   0  0  1  0  0  5  0  0  0  0  0  0
   -6.8621    4.0676    3.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529    5.5229    1.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3222    6.0971    2.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8155    2.6748    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4621    1.9161    2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2930    0.9319    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0499    0.6796   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2347    1.4542   -3.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3157    0.3684    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8728    2.0707    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935    0.0405    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.5182   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2923    1.0542   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6400   -0.4751   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189   -0.1274   -3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320   -2.5787   -3.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -1.4815   -2.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -3.8853   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434   -4.0927   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -3.1838    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -0.3300    0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -1.3071    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -1.4385    2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956   -1.6984    3.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -0.1017    2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -3.7496    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799   -3.5911    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -3.4321    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -0.0853   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -1.6700   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269   -2.8301   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    0.9810   -4.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857    1.1021    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    2.8299   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9298    3.3818   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3867    2.3926   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8714    1.1549   -2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2704   -4.5334   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0431   -3.5807   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4880   -3.1999    2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6297    0.5294    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0377    0.9864    2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4379    2.5141    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123    5.8237    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8984    6.2410    1.8747 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  1
 23 25  1  0
 23 26  1  0
 26 27  1  0
 28 27  1  1
 28 29  2  0
 28 30  1  0
 28 31  1  0
 32 31  1  1
 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
 54 53  1  6
 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  6
 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  1
 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
Download

3D SDF for HMDB0001057 (3-Methylglutaconyl-CoA)


  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>
HMDB0001057

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0001057 (3-Methylglutaconyl-CoA)

https://cactus.nci.nih.gov/chemical/structure/C%5CC(CC(=O)SCCNC(=O)CCNC(=O)%5...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:98})
 99101  0  0  0  0  0  0  0  0999 V2000
  -16.7404   -1.4791   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8488   -2.3989    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0430   -1.8577    1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7485   -1.2850    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5042   -1.3135   -0.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6227   -0.5941    2.1087 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3248   -0.1004    0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1782    0.5606    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1276    0.9601    0.7759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0126    1.5661    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8788    1.7806    2.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9319    1.9772    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853    2.6380    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348    3.0376    0.0912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    3.6436    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442    3.7763    1.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    4.1563   -0.4297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3585    5.1959   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    4.0673   -1.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193    3.3127   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    3.3958    1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    1.8561   -0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    3.8427   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    3.0549   -1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    3.3307   -2.0832 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.8973    3.0680   -3.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    4.7349   -1.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139    2.3420   -1.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159    2.3588   -1.7739 P   0  0  1  0  0  0  0  0  0  0  0  0
    5.4093    1.9657   -3.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    3.7131   -1.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6677    1.2955   -0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    1.1477   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3534    0.0558    0.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8170    0.2771    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9372   -1.2208   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577   -2.2043    0.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6158   -2.4474    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2327   -1.4942    0.3732 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6397   -1.5568   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490   -2.0392    1.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661   -0.0308    0.7346 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4122    0.6671    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1411    0.2280    2.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1483    1.3840    2.6040 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.1162    1.4766    4.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6428    1.0365    2.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7300    2.6809    2.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8440   -3.4123   -0.3689 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672   -3.4890   -1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5788   -4.7144   -2.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0330   -5.4997   -1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2138   -4.6727    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6590   -5.2080    1.1595 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9278   -6.4943    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7736   -7.3108    0.2067 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3373   -6.8659   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1785   -7.7292   -2.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7731   -3.6892    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4132   -4.1831   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3910   -5.4996   -1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9625   -3.4047   -1.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2109   -1.1384   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6425   -2.0141   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0126   -0.6195    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6105   -1.0756    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8290   -2.6625    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9516   -0.9805    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7331    0.6063    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5513    1.4407    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7698   -0.1462    2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2346    0.7887   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5589    1.0970   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3403    2.6838   -0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1585    3.5182    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770    1.9313    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    2.8662   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374    3.1685   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    2.8918    1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023    2.9133    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760    4.4416    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    1.7969   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    1.2551   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    1.4785    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    3.7835   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391    4.8805   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    2.1658   -3.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049    1.0885   -3.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5341    0.8698   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029    2.0906   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3394   -2.9783    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7008    2.1541    4.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9829    0.1979    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1260   -2.6559   -2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883   -6.8971    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865   -8.6711   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593   -7.3923   -2.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2412   -4.3733    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8254   -5.7770   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2 59  2  0  0  0  0
  3  4  1  0  0  0  0
  3 66  1  0  0  0  0
  3 67  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 68  1  0  0  0  0
  7 69  1  0  0  0  0
  8  9  1  0  0  0  0
  8 70  1  0  0  0  0
  8 71  1  0  0  0  0
  9 10  1  0  0  0  0
  9 72  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 73  1  0  0  0  0
 12 74  1  0  0  0  0
 13 14  1  0  0  0  0
 13 75  1  0  0  0  0
 13 76  1  0  0  0  0
 14 15  1  0  0  0  0
 14 77  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 78  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 79  1  0  0  0  0
 21 80  1  0  0  0  0
 21 81  1  0  0  0  0
 22 82  1  0  0  0  0
 22 83  1  0  0  0  0
 22 84  1  0  0  0  0
 23 24  1  0  0  0  0
 23 85  1  0  0  0  0
 23 86  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  1  0  0  0
 25 28  1  0  0  0  0
 26 87  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  1  0  0  0
 29 32  1  0  0  0  0
 30 88  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 34 42  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 37 49  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 91  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 46 92  1  0  0  0  0
 47 93  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 51  2  0  0  0  0
 50 94  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 57  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 95  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 96  1  0  0  0  0
 58 97  1  0  0  0  0
 59 60  1  0  0  0  0
 59 98  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 61 99  1  0  0  0  0
M  END
$$$$
Download

PDB for HMDB0001057 (3-Methylglutaconyl-CoA)

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
Download

3D PDB for HMDB0001057 (3-Methylglutaconyl-CoA)

COMPND    https://cactus.nci.nih.gov/chemical/structure/C%5CC(CC(=O)SCCNC(=O)CCNC(=O)%5... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  C   UNL     1     -16.740  -1.479  -0.410  1.00  0.00           C  
HETATM    2  C   UNL     1     -15.849  -2.399   0.384  1.00  0.00           C  
HETATM    3  C   UNL     1     -15.043  -1.858   1.537  1.00  0.00           C  
HETATM    4  C   UNL     1     -13.748  -1.285   1.020  1.00  0.00           C  
HETATM    5  O   UNL     1     -13.504  -1.313  -0.169  1.00  0.00           O  
HETATM    6  S   UNL     1     -12.623  -0.594   2.109  1.00  0.00           S  
HETATM    7  C   UNL     1     -11.325  -0.100   0.948  1.00  0.00           C  
HETATM    8  C   UNL     1     -10.178   0.561   1.716  1.00  0.00           C  
HETATM    9  N   UNL     1      -9.128   0.960   0.776  1.00  0.00           N  
HETATM   10  C   UNL     1      -8.013   1.566   1.230  1.00  0.00           C  
HETATM   11  O   UNL     1      -7.879   1.781   2.416  1.00  0.00           O  
HETATM   12  C   UNL     1      -6.932   1.977   0.263  1.00  0.00           C  
HETATM   13  C   UNL     1      -5.785   2.638   1.031  1.00  0.00           C  
HETATM   14  N   UNL     1      -4.735   3.038   0.091  1.00  0.00           N  
HETATM   15  C   UNL     1      -3.620   3.644   0.545  1.00  0.00           C  
HETATM   16  O   UNL     1      -3.444   3.776   1.738  1.00  0.00           O  
HETATM   17  C   UNL     1      -2.591   4.156  -0.430  1.00  0.00           C  
HETATM   18  H   UNL     1      -2.358   5.196  -0.199  1.00  0.00           H  
HETATM   19  O   UNL     1      -3.108   4.067  -1.759  1.00  0.00           O  
HETATM   20  C   UNL     1      -1.319   3.313  -0.320  1.00  0.00           C  
HETATM   21  C   UNL     1      -0.774   3.396   1.107  1.00  0.00           C  
HETATM   22  C   UNL     1      -1.643   1.856  -0.658  1.00  0.00           C  
HETATM   23  C   UNL     1      -0.270   3.843  -1.298  1.00  0.00           C  
HETATM   24  O   UNL     1       0.918   3.055  -1.196  1.00  0.00           O  
HETATM   25  P   UNL     1       2.233   3.331  -2.083  1.00  0.00           P  
HETATM   26  O   UNL     1       1.897   3.068  -3.636  1.00  0.00           O  
HETATM   27  O   UNL     1       2.664   4.735  -1.903  1.00  0.00           O  
HETATM   28  O   UNL     1       3.414   2.342  -1.615  1.00  0.00           O  
HETATM   29  P   UNL     1       5.016   2.359  -1.774  1.00  0.00           P  
HETATM   30  O   UNL     1       5.409   1.966  -3.285  1.00  0.00           O  
HETATM   31  O   UNL     1       5.528   3.713  -1.467  1.00  0.00           O  
HETATM   32  O   UNL     1       5.668   1.296  -0.756  1.00  0.00           O  
HETATM   33  C   UNL     1       7.078   1.148  -0.583  1.00  0.00           C  
HETATM   34  C   UNL     1       7.353   0.056   0.454  1.00  0.00           C  
HETATM   35  H   UNL     1       6.817   0.277   1.376  1.00  0.00           H  
HETATM   36  O   UNL     1       6.937  -1.221  -0.060  1.00  0.00           O  
HETATM   37  C   UNL     1       7.858  -2.204   0.460  1.00  0.00           C  
HETATM   38  H   UNL     1       7.616  -2.447   1.495  1.00  0.00           H  
HETATM   39  C   UNL     1       9.233  -1.494   0.373  1.00  0.00           C  
HETATM   40  H   UNL     1       9.640  -1.557  -0.636  1.00  0.00           H  
HETATM   41  O   UNL     1      10.149  -2.039   1.325  1.00  0.00           O  
HETATM   42  C   UNL     1       8.866  -0.031   0.735  1.00  0.00           C  
HETATM   43  H   UNL     1       9.412   0.667   0.100  1.00  0.00           H  
HETATM   44  O   UNL     1       9.141   0.228   2.113  1.00  0.00           O  
HETATM   45  P   UNL     1      10.148   1.384   2.604  1.00  0.00           P  
HETATM   46  O   UNL     1      10.116   1.477   4.211  1.00  0.00           O  
HETATM   47  O   UNL     1      11.643   1.036   2.116  1.00  0.00           O  
HETATM   48  O   UNL     1       9.730   2.681   2.027  1.00  0.00           O  
HETATM   49  N   UNL     1       7.844  -3.412  -0.369  1.00  0.00           N  
HETATM   50  C   UNL     1       7.467  -3.489  -1.677  1.00  0.00           C  
HETATM   51  N   UNL     1       7.579  -4.714  -2.100  1.00  0.00           N  
HETATM   52  C   UNL     1       8.033  -5.500  -1.094  1.00  0.00           C  
HETATM   53  C   UNL     1       8.214  -4.673   0.027  1.00  0.00           C  
HETATM   54  N   UNL     1       8.659  -5.208   1.159  1.00  0.00           N  
HETATM   55  C   UNL     1       8.928  -6.494   1.233  1.00  0.00           C  
HETATM   56  N   UNL     1       8.774  -7.311   0.207  1.00  0.00           N  
HETATM   57  C   UNL     1       8.337  -6.866  -0.967  1.00  0.00           C  
HETATM   58  N   UNL     1       8.178  -7.729  -2.037  1.00  0.00           N  
HETATM   59  C   UNL     1     -15.773  -3.689   0.067  1.00  0.00           C  
HETATM   60  C   UNL     1     -16.413  -4.183  -1.160  1.00  0.00           C  
HETATM   61  O   UNL     1     -16.391  -5.500  -1.449  1.00  0.00           O  
HETATM   62  O   UNL     1     -16.962  -3.405  -1.915  1.00  0.00           O  
HETATM   63  H   UNL     1     -16.211  -1.138  -1.300  1.00  0.00           H  
HETATM   64  H   UNL     1     -17.642  -2.014  -0.706  1.00  0.00           H  
HETATM   65  H   UNL     1     -17.013  -0.620   0.202  1.00  0.00           H  
HETATM   66  H   UNL     1     -15.611  -1.076   2.041  1.00  0.00           H  
HETATM   67  H   UNL     1     -14.829  -2.663   2.240  1.00  0.00           H  
HETATM   68  H   UNL     1     -10.952  -0.981   0.424  1.00  0.00           H  
HETATM   69  H   UNL     1     -11.733   0.606   0.225  1.00  0.00           H  
HETATM   70  H   UNL     1     -10.551   1.441   2.239  1.00  0.00           H  
HETATM   71  H   UNL     1      -9.770  -0.146   2.438  1.00  0.00           H  
HETATM   72  H   UNL     1      -9.235   0.789  -0.173  1.00  0.00           H  
HETATM   73  H   UNL     1      -6.559   1.097  -0.261  1.00  0.00           H  
HETATM   74  H   UNL     1      -7.340   2.684  -0.459  1.00  0.00           H  
HETATM   75  H   UNL     1      -6.159   3.518   1.554  1.00  0.00           H  
HETATM   76  H   UNL     1      -5.377   1.931   1.753  1.00  0.00           H  
HETATM   77  H   UNL     1      -4.842   2.866  -0.858  1.00  0.00           H  
HETATM   78  H   UNL     1      -3.337   3.168  -2.032  1.00  0.00           H  
HETATM   79  H   UNL     1      -1.460   2.892   1.788  1.00  0.00           H  
HETATM   80  H   UNL     1       0.202   2.913   1.152  1.00  0.00           H  
HETATM   81  H   UNL     1      -0.676   4.442   1.399  1.00  0.00           H  
HETATM   82  H   UNL     1      -2.031   1.797  -1.675  1.00  0.00           H  
HETATM   83  H   UNL     1      -0.737   1.255  -0.580  1.00  0.00           H  
HETATM   84  H   UNL     1      -2.391   1.478   0.039  1.00  0.00           H  
HETATM   85  H   UNL     1      -0.658   3.784  -2.315  1.00  0.00           H  
HETATM   86  H   UNL     1      -0.039   4.880  -1.057  1.00  0.00           H  
HETATM   87  H   UNL     1       1.607   2.166  -3.828  1.00  0.00           H  
HETATM   88  H   UNL     1       5.105   1.089  -3.555  1.00  0.00           H  
HETATM   89  H   UNL     1       7.534   0.870  -1.533  1.00  0.00           H  
HETATM   90  H   UNL     1       7.503   2.091  -0.238  1.00  0.00           H  
HETATM   91  H   UNL     1      10.339  -2.978   1.194  1.00  0.00           H  
HETATM   92  H   UNL     1      10.701   2.154   4.578  1.00  0.00           H  
HETATM   93  H   UNL     1      11.983   0.198   2.457  1.00  0.00           H  
HETATM   94  H   UNL     1       7.126  -2.656  -2.273  1.00  0.00           H  
HETATM   95  H   UNL     1       9.288  -6.897   2.168  1.00  0.00           H  
HETATM   96  H   UNL     1       8.386  -8.671  -1.935  1.00  0.00           H  
HETATM   97  H   UNL     1       7.859  -7.392  -2.889  1.00  0.00           H  
HETATM   98  H   UNL     1     -15.241  -4.373   0.712  1.00  0.00           H  
HETATM   99  H   UNL     1     -16.825  -5.777  -2.267  1.00  0.00           H  
CONECT    1    2   63   64   65                                       
CONECT    2    1    3   59   59                                       
CONECT    3    2    4   66   67                                       
CONECT    4    3    5    5    6                                       
CONECT    5    4    4                                                 
CONECT    6    4    7                                                 
CONECT    7    6    8   68   69                                       
CONECT    8    7    9   70   71                                       
CONECT    9    8   10   72                                            
CONECT   10    9   11   11   12                                       
CONECT   11   10   10                                                 
CONECT   12   10   13   73   74                                       
CONECT   13   12   14   75   76                                       
CONECT   14   13   15   77                                            
CONECT   15   14   16   16   17                                       
CONECT   16   15   15                                                 
CONECT   17   15   18   19   20                                       
CONECT   18   17                                                      
CONECT   19   17   78                                                 
CONECT   20   17   21   22   23                                       
CONECT   21   20   79   80   81                                       
CONECT   22   20   82   83   84                                       
CONECT   23   20   24   85   86                                       
CONECT   24   23   25                                                 
CONECT   25   24   26   27   27                                       
CONECT   25   28                                                      
CONECT   26   25   87                                                 
CONECT   27   25   25                                                 
CONECT   28   25   29                                                 
CONECT   29   28   30   31   31                                       
CONECT   29   32                                                      
CONECT   30   29   88                                                 
CONECT   31   29   29                                                 
CONECT   32   29   33                                                 
CONECT   33   32   34   89   90                                       
CONECT   34   33   35   36   42                                       
CONECT   35   34                                                      
CONECT   36   34   37                                                 
CONECT   37   36   38   39   49                                       
CONECT   38   37                                                      
CONECT   39   37   40   41   42                                       
CONECT   40   39                                                      
CONECT   41   39   91                                                 
CONECT   42   39   43   34   44                                       
CONECT   43   42                                                      
CONECT   44   42   45                                                 
CONECT   45   44   46   47   48                                       
CONECT   45   48                                                      
CONECT   46   45   92                                                 
CONECT   47   45   93                                                 
CONECT   48   45   45                                                 
CONECT   49   37   50   53                                            
CONECT   50   49   51   51   94                                       
CONECT   51   50   50   52                                            
CONECT   52   51   53   53   57                                       
CONECT   53   52   52   49   54                                       
CONECT   54   53   55   55                                            
CONECT   55   54   54   56   95                                       
CONECT   56   55   57   57                                            
CONECT   57   56   56   52   58                                       
CONECT   58   57   96   97                                            
CONECT   59    2    2   60   98                                       
CONECT   60   59   61   62   62                                       
CONECT   61   60   99                                                 
CONECT   62   60   60                                                 
CONECT   63    1                                                      
CONECT   64    1                                                      
CONECT   65    1                                                      
CONECT   66    3                                                      
CONECT   67    3                                                      
CONECT   68    7                                                      
CONECT   69    7                                                      
CONECT   70    8                                                      
CONECT   71    8                                                      
CONECT   72    9                                                      
CONECT   73   12                                                      
CONECT   74   12                                                      
CONECT   75   13                                                      
CONECT   76   13                                                      
CONECT   77   14                                                      
CONECT   78   19                                                      
CONECT   79   21                                                      
CONECT   80   21                                                      
CONECT   81   21                                                      
CONECT   82   22                                                      
CONECT   83   22                                                      
CONECT   84   22                                                      
CONECT   85   23                                                      
CONECT   86   23                                                      
CONECT   87   26                                                      
CONECT   88   30                                                      
CONECT   89   33                                                      
CONECT   90   33                                                      
CONECT   91   41                                                      
CONECT   92   46                                                      
CONECT   93   47                                                      
CONECT   94   50                                                      
CONECT   95   55                                                      
CONECT   96   58                                                      
CONECT   97   58                                                      
CONECT   98   59                                                      
CONECT   99   61                                                      
MASTER        0    0    0    0    0    0    0    0   99    0   99    0
END
Download

SMILES for HMDB0001057 (3-Methylglutaconyl-CoA)

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
Download

INCHI for HMDB0001057 (3-Methylglutaconyl-CoA)

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
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-3-Methylglutaconyl-1-CoAChEBI
3-Methylglutaconyl-CoAChEBI
(E)-3-Methylglutaconyl-1-coenzyme AHMDB
3-Methylglutaconyl CoAHMDB
3-Methylglutaconyl-coenzyme AHMDB
beta-Methylglutaconyl-CoAHMDB
beta-Methylglutaconyl-coenzyme AHMDB
trans-3-Methylglutaconyl-CoAHMDB
trans-3-Methylglutaconyl-coenzyme AHMDB
β-Methylglutaconyl-CoAHMDB
β-Methylglutaconyl-coenzyme AHMDB
Chemical FormulaC27H42N7O19P3S
Average Molecular Weight893.64
Monoisotopic Molecular Weight893.146904328
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 Nametrans-3-methylglutaconyl-coa
CAS Registry Number6247-73-0
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 KeyZMMFWDHIXCPOHZ-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentAcyl 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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.24 g/LALOGPS
logP-0.45ALOGPS
logP-5.4ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)3.88ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area400.93 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity193.08 m³·mol⁻¹ChemAxon
Polarizability80.16 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Spectral Properties

Collision Cross Sections

NameAdductTypeData SourceValueReference

Retention Indices

Underivatized

Not Available

Derivatized

Not Available
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
MSMass Spectrum (Electron Ionization)splash10-01ot-8103292210-2030af77bd4fcbd76e872021-09-05View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05po-0000000490-cbc9a61bb844c103b1652021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-0500000290-c038c5d0f184f7392dda2021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1029000000-92441da9568ff9cb83222021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000000090-7573bd59b264f1bcb00d2021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0103-6600101490-16597c66f6c0d3e33dc72021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-7602501690-2bab8341968bb9154e732021-09-07View Spectrum

NMR

Spectrum TypeDescriptionDeposition DateView
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16View Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
  • Mitochondria
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022396
KNApSAcK IDNot Available
Chemspider ID10140111
KEGG Compound IDC03231
BioCyc IDTRANS-3-METHYL-GLUTACONYL-COA
BiGG IDNot Available
Wikipedia Link3-Methylglutaconyl-CoA
METLIN IDNot Available
PubChem Compound11966117
PDB IDNot Available
ChEBI ID15488
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
References
Synthesis ReferenceHermans-Lokkerbol, Ank; van der Heijden, Robert; Verpoorte, Robert. Isocratic high-performance liquid chromatography of coenzyme A esters involved in the metabolism of 3S-hydroxy-3-methylglutaryl-coenzyme A. Detection of related enzyme activities in Catharanthus roseus plant cell cultures. Journal of Chromatography, A (1996), 752(1+2), 123-130.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Methylcrotonoyl-CoA carboxylase beta chain, mitochondrial
General function:
Involved in ligase activity
Specific function:
Not Available
Gene Name:
MCCC2
Uniprot ID:
Q9HCC0
Molecular weight:
61332.65
Reactions
Adenosine triphosphate + 3-Methylcrotonyl-CoA + Hydrogen carbonate → ADP + Phosphate + 3-Methylglutaconyl-CoAdetails
Enzyme Details
2. Methylcrotonoyl-CoA carboxylase subunit alpha, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
MCCC1
Uniprot ID:
Q96RQ3
Molecular weight:
80472.45
Reactions
Adenosine triphosphate + 3-Methylcrotonyl-CoA + Hydrogen carbonate → ADP + Phosphate + 3-Methylglutaconyl-CoAdetails
Enzyme Details
3. Methylglutaconyl-CoA hydratase, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Catalyzes the conversion of 3-methylglutaconyl-CoA to 3-hydroxy-3-methylglutaryl-CoA. Has very low enoyl-CoA hydratase activity. Was originally identified as RNA-binding protein that binds in vitro to clustered 5'-AUUUA-3' motifs.
Gene Name:
AUH
Uniprot ID:
Q13825
Molecular weight:
35608.18
Reactions
3-Hydroxy-3-methylglutaryl-CoA → 3-Methylglutaconyl-CoA + Waterdetails
3-Hydroxy-3-methylglutaryl-CoA → 3-Methylglutaconyl-CoA + Waterdetails