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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:13:07 UTC

Update Date

2021-09-24 06:13:07 UTC

HMDB ID

HMDB0303987

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(E)-2-methylcrotonoyl-CoA

Description

(e)-2-methylcrotonoyl-coa, also known as trans-2-methylbut-2-enoyl-coa or tigloyl-coa, is a member of the class of compounds known as acyl coas. Acyl coas are organic compounds containing a coenzyme A substructure linked to an acyl chain (e)-2-methylcrotonoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). (e)-2-methylcrotonoyl-coa can be found in a number of food items such as alaska blueberry, loquat, kai-lan, and lentils, which makes (e)-2-methylcrotonoyl-coa a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533007131514022D          

 60 62  0  0  1  0            999 V2000
    1.5749   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   15.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8883   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    8.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7133   12.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0280    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3874    5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5711    8.2834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1409   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6931    5.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8768    8.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3248    8.6189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7133   14.0584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4468    5.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6069    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4643    7.2914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5685   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7133   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5330    4.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1142    5.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2743    6.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9394    5.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7999    6.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   15.2959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -12.6973    8.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   14.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   15.2959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5685   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3312    9.3648    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -11.4353   10.5910    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.2701   10.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5547   10.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7297    9.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    9.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6574    7.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4963    9.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   10.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832    9.9779    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422    9.9334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   14.4709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   13.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6143    9.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1725    8.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1533    7.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   13.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2882    7.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15 10  1  1  0  0  0
 16  6  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 25 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 11  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  8  1  4  0  0  0
 28 16  2  0  0  0  0
 29  7  1  4  0  0  0
 29 23  2  0  0  0  0
 30 12  2  0  0  0  0
 30 21  1  0  0  0  0
 31 12  1  0  0  0  0
 31 22  2  0  0  0  0
 32 13  2  0  0  0  0
 32 17  1  0  0  0  0
 33 13  1  0  0  0  0
 33 22  1  0  0  0  0
 24 33  1  1  0  0  0
 34 16  1  0  0  0  0
 18 35  1  6  0  0  0
 20 36  1  6  0  0  0
 37 23  1  0  0  0  0
 38 25  2  0  0  0  0
 46 10  1  0  0  0  0
 47 11  1  0  0  0  0
 48 15  1  0  0  0  0
 48 24  1  0  0  0  0
 19 49  1  1  0  0  0
 51 39  1  0  0  0  0
 51 40  1  0  0  0  0
 51 41  2  0  0  0  0
 51 49  1  0  0  0  0
 52 42  1  0  0  0  0
 52 43  2  0  0  0  0
 52 46  1  0  0  0  0
 52 50  1  0  0  0  0
 53 44  1  0  0  0  0
 53 45  2  0  0  0  0
 53 47  1  0  0  0  0
 53 50  1  0  0  0  0
 54  9  1  0  0  0  0
 54 25  1  0  0  0  0
 55  5  1  0  0  0  0
 15 56  1  6  0  0  0
 18 57  1  1  0  0  0
 19 58  1  1  0  0  0
 20 59  1  6  0  0  0
 24 60  1  6  0  0  0
M  CHG  4  34  -1  37  -1  39  -1  40  -1
M  END

HMDB0303987
     RDKit          3D
(E)-2-methylcrotonoyl-CoA
 92 94  0  0  0  0  0  0  0  0999 V2000
   13.2386    1.3344   -2.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4331    1.1321   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3820   -0.0931   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1268   -1.1870   -1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6088   -0.3152    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5656   -1.4940    1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7272    1.0058    1.3336 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9473    0.3841    2.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8565   -0.5903    2.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7766   -0.0674    1.7289 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1109    0.9797    1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551    1.7848    3.0696 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.0073    1.4053    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732    1.4946    1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    1.8908    1.2259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    1.1986    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    1.9362    0.0199 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.5881   -0.2434    0.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7571   -0.9105    1.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -0.9640   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -2.4594    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -0.7916   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -0.6238   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -0.9403    0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532   -0.6042    0.1796 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5109   -0.1284    1.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.0652   -0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    0.5847   -0.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060    0.1340   -2.1761 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4958   -0.7502   -3.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580    1.5533   -2.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -0.6799   -1.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470    0.0539   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5793   -0.7199   -0.3444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2783    0.1045    0.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6310   -0.1250    0.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4342    0.9067    0.8691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0586    2.1652    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0886    2.8393    1.6977 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1507    2.0201    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4315    2.2198    2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8921    3.4440    2.7854 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2724    1.1728    2.1695 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8886   -0.0130    1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6387   -0.1975    1.2112 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7273    0.8131    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6541   -0.0438   -1.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8342   -0.5391   -1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4453   -0.8875   -1.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8598   -2.2178   -1.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4520   -2.9320   -3.1090 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.6753   -3.1843   -3.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7094   -4.4224   -2.8037 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.3486   -1.9112   -3.8967 O   0  0  0  0  0  1  0  0  0  0  0  0
   12.7346    0.9262   -3.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2372    0.8509   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4081    2.4383   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9122    1.9694   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5549   -2.1221   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1323   -1.3169   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3077   -0.9684   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5500    1.1821    3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7245   -0.1625    3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4125   -1.0125    3.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -1.4382    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1970    2.4341    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807    0.6686    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    0.5489    2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    2.2923    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813   -0.4703    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798   -1.1842    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -2.4835    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -2.9855   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824   -2.7981    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -1.6052   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    0.1735   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -0.7989   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -1.2816   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    0.4162   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -2.6113    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692    1.4130   -3.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140    0.9769   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336    0.4059    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3239   -1.6669    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9186   -1.1534    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    2.6048    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3730    3.9355    3.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7693    3.8768    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5910   -0.8301    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4542    1.0102   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3826    0.2705   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424   -0.5700   -2.5084 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  4 59  1  0
  4 60  1  0
  4 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 18 70  1  1
 19 71  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 27 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  1
 36 85  1  6
 38 86  1  0
 42 87  1  0
 42 88  1  0
 44 89  1  0
 47 90  1  1
 48 91  1  0
 49 92  1  6
M  CHG  4  12  -1  17  -1  53  -1  54  -1
M  END


  Mrv1533007131514022D          

 60 62  0  0  1  0            999 V2000
    1.5749   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   15.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8883   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    8.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7133   12.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0280    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3874    5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5711    8.2834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1409   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6931    5.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8768    8.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3248    8.6189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7133   14.0584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4468    5.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6069    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4643    7.2914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5685   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7133   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5330    4.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1142    5.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2743    6.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9394    5.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7999    6.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   15.2959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -12.6973    8.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   14.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   15.2959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5685   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3312    9.3648    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -11.4353   10.5910    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.2701   10.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5547   10.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7297    9.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    9.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6574    7.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4963    9.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   10.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832    9.9779    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422    9.9334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   14.4709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   13.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6143    9.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1725    8.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1533    7.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   13.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2882    7.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15 10  1  1  0  0  0
 16  6  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 25 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 11  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  8  1  4  0  0  0
 28 16  2  0  0  0  0
 29  7  1  4  0  0  0
 29 23  2  0  0  0  0
 30 12  2  0  0  0  0
 30 21  1  0  0  0  0
 31 12  1  0  0  0  0
 31 22  2  0  0  0  0
 32 13  2  0  0  0  0
 32 17  1  0  0  0  0
 33 13  1  0  0  0  0
 33 22  1  0  0  0  0
 24 33  1  1  0  0  0
 34 16  1  0  0  0  0
 18 35  1  6  0  0  0
 20 36  1  6  0  0  0
 37 23  1  0  0  0  0
 38 25  2  0  0  0  0
 46 10  1  0  0  0  0
 47 11  1  0  0  0  0
 48 15  1  0  0  0  0
 48 24  1  0  0  0  0
 19 49  1  1  0  0  0
 51 39  1  0  0  0  0
 51 40  1  0  0  0  0
 51 41  2  0  0  0  0
 51 49  1  0  0  0  0
 52 42  1  0  0  0  0
 52 43  2  0  0  0  0
 52 46  1  0  0  0  0
 52 50  1  0  0  0  0
 53 44  1  0  0  0  0
 53 45  2  0  0  0  0
 53 47  1  0  0  0  0
 53 50  1  0  0  0  0
 54  9  1  0  0  0  0
 54 25  1  0  0  0  0
 55  5  1  0  0  0  0
 15 56  1  6  0  0  0
 18 57  1  1  0  0  0
 19 58  1  1  0  0  0
 20 59  1  6  0  0  0
 24 60  1  6  0  0  0
M  CHG  4  34  -1  37  -1  39  -1  40  -1
M  END
> <DATABASE_ID>
HMDB0303987

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(C)=C(\C)C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/b14-5+/t15-,18-,19-,20+,24-/m1/s1

> <INCHI_KEY>
PMWATMXOQQZNBX-DKBZLLMOSA-J

> <FORMULA>
C26H38N7O17P3S

> <MOLECULAR_WEIGHT>
845.61

> <EXACT_MASS>
845.127969279

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
75.39092392670221

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-4.875939818801658

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8902073106977983

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.819509612505803

> <JCHEM_PKA_STRONGEST_BASIC>
6.475059046071669

> <JCHEM_POLAR_SURFACE_AREA>
381.9300000000001

> <JCHEM_REFRACTIVITY>
206.78690000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303987
     RDKit          3D
(E)-2-methylcrotonoyl-CoA
 92 94  0  0  0  0  0  0  0  0999 V2000
   13.2386    1.3344   -2.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4331    1.1321   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3820   -0.0931   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1268   -1.1870   -1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6088   -0.3152    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5656   -1.4940    1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7272    1.0058    1.3336 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9473    0.3841    2.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8565   -0.5903    2.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7766   -0.0674    1.7289 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1109    0.9797    1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551    1.7848    3.0696 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.0073    1.4053    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732    1.4946    1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    1.8908    1.2259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    1.1986    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    1.9362    0.0199 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.5881   -0.2434    0.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7571   -0.9105    1.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -0.9640   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -2.4594    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -0.7916   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -0.6238   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -0.9403    0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532   -0.6042    0.1796 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5109   -0.1284    1.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.0652   -0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    0.5847   -0.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060    0.1340   -2.1761 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4958   -0.7502   -3.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580    1.5533   -2.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -0.6799   -1.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470    0.0539   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5793   -0.7199   -0.3444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2783    0.1045    0.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6310   -0.1250    0.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4342    0.9067    0.8691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0586    2.1652    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0886    2.8393    1.6977 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1507    2.0201    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4315    2.2198    2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8921    3.4440    2.7854 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2724    1.1728    2.1695 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8886   -0.0130    1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6387   -0.1975    1.2112 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7273    0.8131    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6541   -0.0438   -1.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8342   -0.5391   -1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4453   -0.8875   -1.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8598   -2.2178   -1.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4520   -2.9320   -3.1090 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.6753   -3.1843   -3.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7094   -4.4224   -2.8037 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.3486   -1.9112   -3.8967 O   0  0  0  0  0  1  0  0  0  0  0  0
   12.7346    0.9262   -3.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2372    0.8509   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4081    2.4383   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9122    1.9694   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5549   -2.1221   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1323   -1.3169   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3077   -0.9684   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5500    1.1821    3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7245   -0.1625    3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4125   -1.0125    3.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -1.4382    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1970    2.4341    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807    0.6686    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    0.5489    2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    2.2923    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813   -0.4703    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798   -1.1842    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -2.4835    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -2.9855   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824   -2.7981    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -1.6052   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    0.1735   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -0.7989   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -1.2816   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    0.4162   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -2.6113    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692    1.4130   -3.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140    0.9769   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336    0.4059    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3239   -1.6669    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9186   -1.1534    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    2.6048    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3730    3.9355    3.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7693    3.8768    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5910   -0.8301    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4542    1.0102   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3826    0.2705   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424   -0.5700   -2.5084 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  4 59  1  0
  4 60  1  0
  4 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 18 70  1  1
 19 71  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 27 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  1
 36 85  1  6
 38 86  1  0
 42 87  1  0
 42 88  1  0
 44 89  1  0
 47 90  1  1
 48 91  1  0
 49 92  1  6
M  CHG  4  12  -1  17  -1  53  -1  54  -1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       2.940  27.012   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.272  28.552   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.938  24.702   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.858  24.702   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.606  26.242   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.063  26.242   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.397  27.012   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.062  27.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.729  26.242   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.399  16.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.398  23.162   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -26.186  12.162   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -21.256  10.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.272  27.012   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -19.733  15.462   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.730  27.012   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -23.694  10.352   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -22.170  14.944   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -21.140  16.089   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.398  26.242   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -25.101   9.726   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -23.533  11.883   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.064  27.012   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -21.400  13.611   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.061  26.242   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.398  24.702   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0     -25.262   8.194   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -6.396  26.242   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0     -11.731  26.242   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0     -26.347  10.631   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0     -24.779  12.789   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0     -22.287   9.726   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0     -22.026  12.204   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      -7.730  28.552   0.000  0.00  0.00           O-1
HETATM   35  O   UNK     0     -23.702  15.105   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -15.732  27.012   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -13.064  28.552   0.000  0.00  0.00           O-1
HETATM   38  O   UNK     0      -1.061  24.702   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -19.285  17.481   0.000  0.00  0.00           O-1
HETATM   40  O   UNK     0     -21.346  19.770   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0     -19.171  19.656   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -17.835  19.876   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -16.295  17.209   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -17.272  20.852   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -14.192  20.852   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -18.399  17.772   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -15.732  22.392   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -19.894  13.931   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -21.460  17.595   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -15.732  19.312   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0     -20.315  18.625   0.000  0.00  0.00           P+0
HETATM   52  P   UNK     0     -17.065  18.542   0.000  0.00  0.00           P+0
HETATM   53  P   UNK     0     -15.732  20.852   0.000  0.00  0.00           P+0
HETATM   54  S   UNK     0      -2.395  27.012   0.000  0.00  0.00           S+0
HETATM   55  H   UNK     0       1.606  24.702   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0     -19.813  17.000   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0     -22.722  16.382   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0     -20.819  14.582   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0     -13.064  25.472   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0     -22.938  13.530   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   14                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5    1   14   55                                                  
CONECT    6    7   16                                                       
CONECT    7    6   29                                                       
CONECT    8    9   28                                                       
CONECT    9    8   54                                                       
CONECT   10   15   46                                                       
CONECT   11   26   47                                                       
CONECT   12   30   31                                                       
CONECT   13   32   33                                                       
CONECT   14    2    5   25                                                  
CONECT   15   10   19   48   56                                             
CONECT   16    6   28   34                                                  
CONECT   17   21   22   32                                                  
CONECT   18   19   24   35   57                                             
CONECT   19   15   18   49   58                                             
CONECT   20   23   26   36   59                                             
CONECT   21   17   27   30                                                  
CONECT   22   17   31   33                                                  
CONECT   23   20   29   37                                                  
CONECT   24   18   33   48   60                                             
CONECT   25   14   38   54                                                  
CONECT   26    3    4   11   20                                             
CONECT   27   21                                                            
CONECT   28    8   16                                                       
CONECT   29    7   23                                                       
CONECT   30   12   21                                                       
CONECT   31   12   22                                                       
CONECT   32   13   17                                                       
CONECT   33   13   22   24                                                  
CONECT   34   16                                                            
CONECT   35   18                                                            
CONECT   36   20                                                            
CONECT   37   23                                                            
CONECT   38   25                                                            
CONECT   39   51                                                            
CONECT   40   51                                                            
CONECT   41   51                                                            
CONECT   42   52                                                            
CONECT   43   52                                                            
CONECT   44   53                                                            
CONECT   45   53                                                            
CONECT   46   10   52                                                       
CONECT   47   11   53                                                       
CONECT   48   15   24                                                       
CONECT   49   19   51                                                       
CONECT   50   52   53                                                       
CONECT   51   39   40   41   49                                             
CONECT   52   42   43   46   50                                             
CONECT   53   44   45   47   50                                             
CONECT   54    9   25                                                       
CONECT   55    5                                                            
CONECT   56   15                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   24                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

COMPND    HMDB0303987
HETATM    1  C1  UNL     1      13.239   1.334  -2.434  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.433   1.132  -1.201  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.382  -0.093  -0.683  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.127  -1.187  -1.358  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.609  -0.315   0.524  1.00  0.00           C  
HETATM    6  O1  UNL     1      11.566  -1.494   1.010  1.00  0.00           O  
HETATM    7  S1  UNL     1      10.727   1.006   1.334  1.00  0.00           S  
HETATM    8  C6  UNL     1       9.947   0.384   2.821  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.857  -0.590   2.509  1.00  0.00           C  
HETATM   10  N1  UNL     1       7.777  -0.067   1.729  1.00  0.00           N  
HETATM   11  C8  UNL     1       7.111   0.980   1.972  1.00  0.00           C  
HETATM   12  O2  UNL     1       7.355   1.785   3.070  1.00  0.00           O1-
HETATM   13  C9  UNL     1       6.007   1.405   1.073  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.773   1.495   1.990  1.00  0.00           C  
HETATM   15  N2  UNL     1       3.663   1.891   1.226  1.00  0.00           N  
HETATM   16  C11 UNL     1       2.737   1.199   0.741  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.769   1.936   0.020  1.00  0.00           O1-
HETATM   18  C12 UNL     1       2.588  -0.243   0.860  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.757  -0.910   1.214  1.00  0.00           O  
HETATM   20  C13 UNL     1       2.034  -0.964  -0.344  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.033  -2.459   0.072  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.949  -0.792  -1.511  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.586  -0.624  -0.645  1.00  0.00           C  
HETATM   24  O5  UNL     1      -0.232  -0.940   0.415  1.00  0.00           O  
HETATM   25  P1  UNL     1      -1.853  -0.604   0.180  1.00  0.00           P  
HETATM   26  O6  UNL     1      -2.511  -0.128   1.462  1.00  0.00           O  
HETATM   27  O7  UNL     1      -2.646  -2.065  -0.225  1.00  0.00           O  
HETATM   28  O8  UNL     1      -2.143   0.585  -0.975  1.00  0.00           O  
HETATM   29  P2  UNL     1      -3.206   0.134  -2.176  1.00  0.00           P  
HETATM   30  O9  UNL     1      -2.496  -0.750  -3.194  1.00  0.00           O  
HETATM   31  O10 UNL     1      -3.758   1.553  -2.958  1.00  0.00           O  
HETATM   32  O11 UNL     1      -4.565  -0.680  -1.656  1.00  0.00           O  
HETATM   33  C17 UNL     1      -5.347   0.054  -0.787  1.00  0.00           C  
HETATM   34  C18 UNL     1      -6.579  -0.720  -0.344  1.00  0.00           C  
HETATM   35  O12 UNL     1      -7.278   0.105   0.533  1.00  0.00           O  
HETATM   36  C19 UNL     1      -8.631  -0.125   0.288  1.00  0.00           C  
HETATM   37  N3  UNL     1      -9.434   0.907   0.869  1.00  0.00           N  
HETATM   38  C20 UNL     1      -9.059   2.165   1.155  1.00  0.00           C  
HETATM   39  N4  UNL     1     -10.089   2.839   1.698  1.00  0.00           N  
HETATM   40  C21 UNL     1     -11.151   2.020   1.770  1.00  0.00           C  
HETATM   41  C22 UNL     1     -12.432   2.220   2.241  1.00  0.00           C  
HETATM   42  N5  UNL     1     -12.892   3.444   2.785  1.00  0.00           N  
HETATM   43  N6  UNL     1     -13.272   1.173   2.170  1.00  0.00           N  
HETATM   44  C23 UNL     1     -12.889  -0.013   1.666  1.00  0.00           C  
HETATM   45  N7  UNL     1     -11.639  -0.198   1.211  1.00  0.00           N  
HETATM   46  C24 UNL     1     -10.727   0.813   1.248  1.00  0.00           C  
HETATM   47  C25 UNL     1      -8.654  -0.044  -1.230  1.00  0.00           C  
HETATM   48  O13 UNL     1      -9.834  -0.539  -1.764  1.00  0.00           O  
HETATM   49  C26 UNL     1      -7.445  -0.887  -1.574  1.00  0.00           C  
HETATM   50  O14 UNL     1      -7.860  -2.218  -1.627  1.00  0.00           O  
HETATM   51  P3  UNL     1      -7.452  -2.932  -3.109  1.00  0.00           P  
HETATM   52  O15 UNL     1      -8.675  -3.184  -3.939  1.00  0.00           O  
HETATM   53  O16 UNL     1      -6.709  -4.422  -2.804  1.00  0.00           O1-
HETATM   54  O17 UNL     1      -6.349  -1.911  -3.897  1.00  0.00           O1-
HETATM   55  H1  UNL     1      12.735   0.926  -3.334  1.00  0.00           H  
HETATM   56  H2  UNL     1      14.237   0.851  -2.354  1.00  0.00           H  
HETATM   57  H3  UNL     1      13.408   2.438  -2.575  1.00  0.00           H  
HETATM   58  H4  UNL     1      11.912   1.969  -0.755  1.00  0.00           H  
HETATM   59  H5  UNL     1      12.555  -2.122  -1.190  1.00  0.00           H  
HETATM   60  H6  UNL     1      14.132  -1.317  -0.862  1.00  0.00           H  
HETATM   61  H7  UNL     1      13.308  -0.968  -2.430  1.00  0.00           H  
HETATM   62  H8  UNL     1       9.550   1.182   3.476  1.00  0.00           H  
HETATM   63  H9  UNL     1      10.724  -0.163   3.402  1.00  0.00           H  
HETATM   64  H10 UNL     1       8.413  -1.012   3.443  1.00  0.00           H  
HETATM   65  H11 UNL     1       9.293  -1.438   1.936  1.00  0.00           H  
HETATM   66  H12 UNL     1       6.197   2.434   0.673  1.00  0.00           H  
HETATM   67  H13 UNL     1       5.781   0.669   0.300  1.00  0.00           H  
HETATM   68  H14 UNL     1       4.713   0.549   2.550  1.00  0.00           H  
HETATM   69  H15 UNL     1       5.031   2.292   2.784  1.00  0.00           H  
HETATM   70  H16 UNL     1       1.881  -0.470   1.730  1.00  0.00           H  
HETATM   71  H17 UNL     1       4.280  -1.184   0.435  1.00  0.00           H  
HETATM   72  H18 UNL     1       1.591  -2.484   1.085  1.00  0.00           H  
HETATM   73  H19 UNL     1       1.419  -2.986  -0.666  1.00  0.00           H  
HETATM   74  H20 UNL     1       3.082  -2.798   0.127  1.00  0.00           H  
HETATM   75  H21 UNL     1       3.706  -1.605  -1.482  1.00  0.00           H  
HETATM   76  H22 UNL     1       3.502   0.174  -1.474  1.00  0.00           H  
HETATM   77  H23 UNL     1       2.380  -0.799  -2.471  1.00  0.00           H  
HETATM   78  H24 UNL     1       0.254  -1.282  -1.493  1.00  0.00           H  
HETATM   79  H25 UNL     1       0.470   0.416  -0.936  1.00  0.00           H  
HETATM   80  H26 UNL     1      -2.712  -2.611   0.599  1.00  0.00           H  
HETATM   81  H27 UNL     1      -3.669   1.413  -3.937  1.00  0.00           H  
HETATM   82  H28 UNL     1      -5.714   0.977  -1.322  1.00  0.00           H  
HETATM   83  H29 UNL     1      -4.834   0.406   0.120  1.00  0.00           H  
HETATM   84  H30 UNL     1      -6.324  -1.667   0.130  1.00  0.00           H  
HETATM   85  H31 UNL     1      -8.919  -1.153   0.573  1.00  0.00           H  
HETATM   86  H32 UNL     1      -8.088   2.605   0.990  1.00  0.00           H  
HETATM   87  H33 UNL     1     -12.373   3.935   3.539  1.00  0.00           H  
HETATM   88  H34 UNL     1     -13.769   3.877   2.436  1.00  0.00           H  
HETATM   89  H35 UNL     1     -13.591  -0.830   1.627  1.00  0.00           H  
HETATM   90  H36 UNL     1      -8.454   1.010  -1.570  1.00  0.00           H  
HETATM   91  H37 UNL     1     -10.383   0.270  -2.011  1.00  0.00           H  
HETATM   92  H38 UNL     1      -6.942  -0.570  -2.508  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    3   58
CONECT    3    4    5
CONECT    4   59   60   61
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   62   63
CONECT    9   10   64   65
CONECT   10   11   11
CONECT   11   12   13
CONECT   13   14   66   67
CONECT   14   15   68   69
CONECT   15   16   16
CONECT   16   17   18
CONECT   18   19   20   70
CONECT   19   71
CONECT   20   21   22   23
CONECT   21   72   73   74
CONECT   22   75   76   77
CONECT   23   24   78   79
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   80
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   81
CONECT   32   33
CONECT   33   34   82   83
CONECT   34   35   49   84
CONECT   35   36
CONECT   36   37   47   85
CONECT   37   38   46
CONECT   38   39   39   86
CONECT   39   40
CONECT   40   41   41   46
CONECT   41   42   43
CONECT   42   87   88
CONECT   43   44   44
CONECT   44   45   89
CONECT   45   46   46
CONECT   47   48   49   90
CONECT   48   91
CONECT   49   50   92
CONECT   50   51
CONECT   51   52   52   53   54
END

HMDB0303987
     RDKit          3D
(E)-2-methylcrotonoyl-CoA
 92 94  0  0  0  0  0  0  0  0999 V2000
   13.2386    1.3344   -2.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4331    1.1321   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3820   -0.0931   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1268   -1.1870   -1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6088   -0.3152    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5656   -1.4940    1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7272    1.0058    1.3336 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9473    0.3841    2.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8565   -0.5903    2.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7766   -0.0674    1.7289 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1109    0.9797    1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551    1.7848    3.0696 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.0073    1.4053    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732    1.4946    1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    1.8908    1.2259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    1.1986    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    1.9362    0.0199 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.5881   -0.2434    0.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7571   -0.9105    1.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -0.9640   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -2.4594    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -0.7916   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -0.6238   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -0.9403    0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532   -0.6042    0.1796 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5109   -0.1284    1.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.0652   -0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    0.5847   -0.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060    0.1340   -2.1761 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4958   -0.7502   -3.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580    1.5533   -2.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -0.6799   -1.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470    0.0539   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5793   -0.7199   -0.3444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2783    0.1045    0.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6310   -0.1250    0.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4342    0.9067    0.8691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0586    2.1652    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0886    2.8393    1.6977 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1507    2.0201    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4315    2.2198    2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8921    3.4440    2.7854 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2724    1.1728    2.1695 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8886   -0.0130    1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6387   -0.1975    1.2112 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7273    0.8131    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6541   -0.0438   -1.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8342   -0.5391   -1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4453   -0.8875   -1.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8598   -2.2178   -1.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4520   -2.9320   -3.1090 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.6753   -3.1843   -3.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7094   -4.4224   -2.8037 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.3486   -1.9112   -3.8967 O   0  0  0  0  0  1  0  0  0  0  0  0
   12.7346    0.9262   -3.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2372    0.8509   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4081    2.4383   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9122    1.9694   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5549   -2.1221   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1323   -1.3169   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3077   -0.9684   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5500    1.1821    3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7245   -0.1625    3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4125   -1.0125    3.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -1.4382    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1970    2.4341    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807    0.6686    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    0.5489    2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    2.2923    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813   -0.4703    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798   -1.1842    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -2.4835    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -2.9855   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824   -2.7981    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -1.6052   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    0.1735   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -0.7989   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -1.2816   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    0.4162   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -2.6113    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692    1.4130   -3.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140    0.9769   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336    0.4059    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3239   -1.6669    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9186   -1.1534    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    2.6048    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3730    3.9355    3.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7693    3.8768    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5910   -0.8301    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4542    1.0102   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3826    0.2705   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424   -0.5700   -2.5084 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  4 59  1  0
  4 60  1  0
  4 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 18 70  1  1
 19 71  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 27 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  1
 36 85  1  6
 38 86  1  0
 42 87  1  0
 42 88  1  0
 44 89  1  0
 47 90  1  1
 48 91  1  0
 49 92  1  6
M  CHG  4  12  -1  17  -1  53  -1  54  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-2-Methylbut-2-enoyl-CoA	ChEBI
Tiglyl-CoA	MeSH
Methylcrotonyl-CoA	MeSH
Tiglyl-coenzyme A	MeSH
(e)-2-Methylcrotonoyl-CoA	ChEBI
(2E)-2-Methylbutenoyl-CoA	ChEBI

Chemical Formula

C₂₆H₃₈N₇O₁₇P₃S

Average Molecular Weight

845.61

Monoisotopic Molecular Weight

845.127969279

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(\C)C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/b14-5+/t15-,18-,19-,20+,24-/m1/s1

InChI Key

PMWATMXOQQZNBX-DKBZLLMOSA-J

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

2-methylbut-2-enoyl-CoA(4-) (CHEBI:57337 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Peanut (FooDB: FOOD00016)
Hazelnut (FooDB: FOOD00376)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

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

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

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

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

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

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.59	ALOGPS
logP	-4.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.48	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	381.93 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	206.79 m³·mol⁻¹	ChemAxon
Polarizability	75.39 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	256.031	32859911
AllCCS	[M+H-H2O]+	256.329	32859911
AllCCS	[M+Na]+	255.6	32859911
AllCCS	[M+NH4]+	255.703	32859911
AllCCS	[M-H]-	258.029	32859911
AllCCS	[M+Na-2H]-	261.847	32859911
AllCCS	[M+HCOO]-	266.101	32859911
DeepCCS	[M-2H]-	241.84	30932474
DeepCCS	[M+Na]+	216.217	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030139

KNApSAcK ID

Not Available

Chemspider ID

26330713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45266534

PDB ID

Not Available

ChEBI ID

57337

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for (E)-2-methylcrotonoyl-CoA (HMDB0303987)

MOL for HMDB0303987 ((E)-2-methylcrotonoyl-CoA)

3D MOL for HMDB0303987 ((E)-2-methylcrotonoyl-CoA)

3D SDF for HMDB0303987 ((E)-2-methylcrotonoyl-CoA)

3D-SDF for HMDB0303987 ((E)-2-methylcrotonoyl-CoA)

PDB for HMDB0303987 ((E)-2-methylcrotonoyl-CoA)

3D PDB for HMDB0303987 ((E)-2-methylcrotonoyl-CoA)

SMILES for HMDB0303987 ((E)-2-methylcrotonoyl-CoA)

INCHI for HMDB0303987 ((E)-2-methylcrotonoyl-CoA)

Structure for HMDB0303987 ((E)-2-methylcrotonoyl-CoA)

3D Structure for HMDB0303987 ((E)-2-methylcrotonoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices