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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:59:12 UTC

Update Date

2022-03-07 03:17:44 UTC

HMDB ID

HMDB0060392

Secondary Accession Numbers

HMDB60392

Metabolite Identification

Common Name

5-Carboxy-2-pentenoyl-CoA

Description

5-Carboxy-2-pentenoyl-CoA, also known as (e)-3,4-dehydroadipoyl-CoA or 2,3-didehydroadipyl-CoA, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Thus, 5-carboxy-2-pentenoyl-CoA is considered to be a fatty ester lipid molecule. 5-Carboxy-2-pentenoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

 
  Mrv0541 07191212442D          
 
 57 59  0  0  1  0            999 V2000
    9.2400  -12.1275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3850  -11.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0863  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5300  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2313  -11.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -11.7150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3763  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0775  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8200  -12.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0863  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -10.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3763  -11.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3763  -12.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -12.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4700  -12.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8088   -9.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6338   -9.1988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8813   -8.4150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2213   -7.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5613   -8.4150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6650   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3138   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1288   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9538   -9.8588    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.9538   -9.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7788   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9538  -10.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713   -8.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288   -6.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838   -7.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -8.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -6.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8200   -8.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450   -8.4150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450   -7.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4700   -8.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488  -11.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975  -10.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500  -12.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 22 28  1  1  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
 39 43  1  0  0  0  0
 26 36  1  6  0  0  0
 27 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 19 48  1  0  0  0  0
  1 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 49 56  2  0  0  0  0
 54 57  2  0  0  0  0
M  END

HMDB0060392
     RDKit          3D
5-Carboxy-2-pentenoyl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
    0.8909   -4.3424    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -3.4154   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -4.2007   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -2.1404    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -2.4314    1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -0.9374    2.0680 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1496   -1.0720    3.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    0.2831    1.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.6773    1.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    0.6813    0.8719 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4807    0.7990   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    2.0584    1.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    0.5815    0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381    0.2404    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876    0.1000    1.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9070    1.2399    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2036    0.7227    0.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0561    1.6481   -0.3248 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5420    1.6847   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3157    2.7659   -1.7379 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3357    3.4789   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9767    4.6493   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7882    5.4033   -1.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7836    5.1001    1.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0189    4.4193    1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4092    3.2779    1.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5411    2.7537    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9747   -0.5364   -0.4478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9250   -1.4627    0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5666   -0.9230   -0.0013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6532   -2.1704    0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700   -3.3107   -0.1453 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3905   -4.6233   -0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902   -3.6081    0.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852   -2.7686   -1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -3.0167   -1.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0618   -2.1604   -2.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -2.3064   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -2.9451   -0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -0.9226   -1.5683 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -0.2700   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -0.9016   -1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113   -0.2802   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    0.6221   -0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387   -0.6874   -1.9092 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748   -0.1215   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5404    1.3587   -1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2306    1.7698   -1.0636 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2076    1.4969    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441    1.3578    1.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4484    1.4281    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6265    1.5599    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8837    1.4870    1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6825    2.7509    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9278    2.5922    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1659    1.5397    2.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8588    3.6055    2.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -5.0482   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -5.0088    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -3.8550    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -3.9490   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -3.9824   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -5.2757   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -1.5527    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -1.5687   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    0.2014    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    2.8787    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -0.7429    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    1.0372    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8089   -0.2176    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5976    0.4710    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3445    0.9327   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3859    4.9364   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8404    6.4615   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8387    4.7375    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0497   -0.3879   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7246   -1.5607    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8801   -0.8896   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238   -4.5047    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9600   -2.4120   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -3.9560   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   -2.3192   -3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.3462   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    0.8161   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162   -0.4799   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -0.6243   -2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -1.9913   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372   -1.4462   -2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242   -0.2812   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2603   -0.6091   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8228    1.9140   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4549    1.6403   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4467    1.2726    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6407    1.7147   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4945    0.6349    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6877    1.2430    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1074    3.6034    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9821    2.9218    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8141    4.3683    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
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 49 50  2  0
 49 51  1  0
 51 52  2  0
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 54 55  1  0
 55 56  2  0
 55 57  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  8 66  1  0
 12 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  1
 17 71  1  1
 19 72  1  0
 23 73  1  0
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 25 75  1  0
 28 76  1  6
 29 77  1  0
 30 78  1  6
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 51 93  1  0
 52 94  1  0
 53 95  1  0
 53 96  1  0
 54 97  1  0
 54 98  1  0
 57 99  1  0
M  END

 
  Mrv0541 07191212442D          
 
 57 59  0  0  1  0            999 V2000
    9.2400  -12.1275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3850  -11.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0863  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5300  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2313  -11.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -11.7150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3763  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0775  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8200  -12.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0863  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -10.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3763  -11.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3763  -12.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -12.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4700  -12.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8088   -9.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6338   -9.1988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8813   -8.4150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2213   -7.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5613   -8.4150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6650   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3138   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1288   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9538   -9.8588    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.9538   -9.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7788   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9538  -10.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713   -8.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288   -6.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838   -7.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -8.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -6.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8200   -8.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450   -8.4150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450   -7.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4700   -8.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488  -11.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975  -10.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500  -12.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 22 28  1  1  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
 39 43  1  0  0  0  0
 26 36  1  6  0  0  0
 27 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 19 48  1  0  0  0  0
  1 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 49 56  2  0  0  0  0
 54 57  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060392

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H](C(C)(C)COP(=O)(O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b6-4+/t15-,20-,21-,22+,26-/m1/s1

> <INCHI_KEY>
ZFXICKRXPZTFPB-KCQRSJHASA-N

> <FORMULA>
C27H42N7O19P3S

> <MOLECULAR_WEIGHT>
893.644

> <EXACT_MASS>
893.146902423

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
77.97501569801122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-6-[(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]-6-oxohex-4-enoic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-6.0319843965250115

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
2.667529651022029

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.825063129796769

> <JCHEM_PKA_STRONGEST_BASIC>
5.00883125864133

> <JCHEM_POLAR_SURFACE_AREA>
400.93

> <JCHEM_REFRACTIVITY>
193.39660000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-2,3-didehydroadipoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060392
     RDKit          3D
5-Carboxy-2-pentenoyl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
    0.8909   -4.3424    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -3.4154   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -4.2007   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -2.1404    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -2.4314    1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -0.9374    2.0680 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1496   -1.0720    3.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    0.2831    1.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.6773    1.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    0.6813    0.8719 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4807    0.7990   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    2.0584    1.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    0.5815    0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381    0.2404    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876    0.1000    1.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9070    1.2399    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2036    0.7227    0.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0561    1.6481   -0.3248 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5420    1.6847   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3157    2.7659   -1.7379 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3357    3.4789   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9767    4.6493   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7882    5.4033   -1.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7836    5.1001    1.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0189    4.4193    1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4092    3.2779    1.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5411    2.7537    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9747   -0.5364   -0.4478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9250   -1.4627    0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5666   -0.9230   -0.0013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6532   -2.1704    0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700   -3.3107   -0.1453 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3905   -4.6233   -0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902   -3.6081    0.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852   -2.7686   -1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -3.0167   -1.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0618   -2.1604   -2.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -2.3064   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -2.9451   -0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -0.9226   -1.5683 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -0.2700   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -0.9016   -1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113   -0.2802   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    0.6221   -0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387   -0.6874   -1.9092 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748   -0.1215   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5404    1.3587   -1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2306    1.7698   -1.0636 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2076    1.4969    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441    1.3578    1.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4484    1.4281    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6265    1.5599    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8837    1.4870    1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6825    2.7509    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9278    2.5922    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1659    1.5397    2.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8588    3.6055    2.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -5.0482   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -5.0088    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -3.8550    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -3.9490   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -3.9824   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -5.2757   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -1.5527    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -1.5687   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    0.2014    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    2.8787    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -0.7429    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    1.0372    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8089   -0.2176    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5976    0.4710    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3445    0.9327   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3859    4.9364   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8404    6.4615   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8387    4.7375    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0497   -0.3879   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7246   -1.5607    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8801   -0.8896   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238   -4.5047    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9600   -2.4120   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -3.9560   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   -2.3192   -3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.3462   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    0.8161   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162   -0.4799   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -0.6243   -2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -1.9913   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372   -1.4462   -2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242   -0.2812   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2603   -0.6091   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8228    1.9140   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4549    1.6403   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4467    1.2726    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6407    1.7147   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4945    0.6349    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6877    1.2430    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1074    3.6034    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9821    2.9218    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8141    4.3683    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
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  9 10  1  0
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 13 14  1  0
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 18 19  1  0
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 17 28  1  0
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 32 33  2  0
 32 34  1  0
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  2 36  1  0
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 38 40  1  0
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 41 42  1  0
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 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
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 25 75  1  0
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 53 95  1  0
 53 96  1  0
 54 97  1  0
 54 98  1  0
 57 99  1  0
M  END

HEADER    PROTEIN                                 19-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-12         0                                  
HETATM    1  S   UNK     0      17.248 -22.638   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      18.557 -21.868   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.943 -22.638   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      21.252 -21.868   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      22.561 -22.638   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.947 -21.868   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.256 -22.638   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      26.565 -21.868   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      27.951 -22.638   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.260 -21.868   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.569 -22.638   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.878 -21.868   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      33.264 -22.638   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      22.561 -24.178   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      27.951 -24.178   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      29.260 -20.328   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      30.569 -21.098   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.569 -24.178   0.000  0.00  0.00           C+0
HETATM   19  P   UNK     0      34.804 -22.638   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      36.344 -22.638   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      34.804 -24.178   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      27.643 -17.171   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.183 -17.171   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.645 -15.708   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      28.413 -14.784   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      27.181 -15.708   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.108 -15.246   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      26.719 -18.403   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      30.107 -18.403   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      31.647 -18.403   0.000  0.00  0.00           P+0
HETATM   31  O   UNK     0      31.647 -16.863   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      33.187 -18.403   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      31.647 -19.943   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      22.638 -13.706   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.638 -15.246   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      25.333 -15.246   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      25.333 -13.706   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      23.947 -12.936   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      21.329 -12.936   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      19.943 -13.706   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      19.943 -15.246   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      21.329 -16.016   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      21.329 -11.396   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      33.264 -15.708   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0      34.804 -15.708   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0      34.804 -14.168   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      36.344 -15.708   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      34.804 -19.250   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      15.862 -21.791   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.630 -22.638   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.244 -21.791   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.858 -22.638   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.472 -21.791   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.240 -22.638   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.931 -21.791   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      15.862 -20.328   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.240 -24.101   0.000  0.00  0.00           O+0
CONECT    1    2   49                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   17   18                                             
CONECT   12   11   13                                                       
CONECT   13   12   19                                                       
CONECT   14    5                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   11                                                            
CONECT   19   13   20   21   48                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   23   26   28                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   22   36                                                  
CONECT   27   24   44                                                       
CONECT   28   22                                                            
CONECT   29   23   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   35   38   39                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   26                                                  
CONECT   37   36   38                                                       
CONECT   38   37   34                                                       
CONECT   39   34   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   35                                                       
CONECT   43   39                                                            
CONECT   44   27   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   19                                                       
CONECT   49    1   50   56                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54                                                            
CONECT   56   49                                                            
CONECT   57   54                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

COMPND    HMDB0060392
HETATM    1  C1  UNL     1       0.891  -4.342   0.348  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.054  -3.415  -0.484  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.158  -4.201  -0.979  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.329  -2.140   0.201  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.055  -2.431   1.342  1.00  0.00           O  
HETATM    6  P1  UNL     1      -1.470  -0.937   2.068  1.00  0.00           P  
HETATM    7  O2  UNL     1      -1.150  -1.072   3.540  1.00  0.00           O  
HETATM    8  O3  UNL     1      -0.503   0.283   1.445  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.103  -0.677   1.779  1.00  0.00           O  
HETATM   10  P2  UNL     1      -3.439   0.681   0.872  1.00  0.00           P  
HETATM   11  O5  UNL     1      -2.481   0.799  -0.317  1.00  0.00           O  
HETATM   12  O6  UNL     1      -3.195   2.058   1.827  1.00  0.00           O  
HETATM   13  O7  UNL     1      -5.042   0.582   0.314  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.838   0.240   1.381  1.00  0.00           C  
HETATM   15  C6  UNL     1      -7.288   0.100   1.073  1.00  0.00           C  
HETATM   16  O8  UNL     1      -7.907   1.240   0.585  1.00  0.00           O  
HETATM   17  C7  UNL     1      -9.204   0.723   0.357  1.00  0.00           C  
HETATM   18  N1  UNL     1     -10.056   1.648  -0.325  1.00  0.00           N  
HETATM   19  C8  UNL     1     -10.542   1.685  -1.548  1.00  0.00           C  
HETATM   20  N2  UNL     1     -11.316   2.766  -1.738  1.00  0.00           N  
HETATM   21  C9  UNL     1     -11.336   3.479  -0.566  1.00  0.00           C  
HETATM   22  C10 UNL     1     -11.977   4.649  -0.254  1.00  0.00           C  
HETATM   23  N3  UNL     1     -12.788   5.403  -1.106  1.00  0.00           N  
HETATM   24  N4  UNL     1     -11.784   5.100   1.030  1.00  0.00           N  
HETATM   25  C11 UNL     1     -11.019   4.419   1.885  1.00  0.00           C  
HETATM   26  N5  UNL     1     -10.409   3.278   1.538  1.00  0.00           N  
HETATM   27  C12 UNL     1     -10.541   2.754   0.292  1.00  0.00           C  
HETATM   28  C13 UNL     1      -8.975  -0.536  -0.448  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.925  -1.463   0.032  1.00  0.00           O  
HETATM   30  C14 UNL     1      -7.567  -0.923  -0.001  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.653  -2.170   0.617  1.00  0.00           O  
HETATM   32  P3  UNL     1      -6.670  -3.311  -0.145  1.00  0.00           P  
HETATM   33  O11 UNL     1      -7.391  -4.623  -0.341  1.00  0.00           O  
HETATM   34  O12 UNL     1      -5.290  -3.608   0.782  1.00  0.00           O  
HETATM   35  O13 UNL     1      -6.185  -2.769  -1.674  1.00  0.00           O  
HETATM   36  C15 UNL     1       0.872  -3.017  -1.725  1.00  0.00           C  
HETATM   37  O14 UNL     1       0.062  -2.160  -2.452  1.00  0.00           O  
HETATM   38  C16 UNL     1       2.094  -2.306  -1.295  1.00  0.00           C  
HETATM   39  O15 UNL     1       3.018  -2.945  -0.674  1.00  0.00           O  
HETATM   40  N6  UNL     1       2.243  -0.923  -1.568  1.00  0.00           N  
HETATM   41  C17 UNL     1       3.482  -0.270  -1.128  1.00  0.00           C  
HETATM   42  C18 UNL     1       4.637  -0.902  -1.863  1.00  0.00           C  
HETATM   43  C19 UNL     1       5.911  -0.280  -1.388  1.00  0.00           C  
HETATM   44  O16 UNL     1       5.874   0.622  -0.497  1.00  0.00           O  
HETATM   45  N7  UNL     1       7.139  -0.687  -1.909  1.00  0.00           N  
HETATM   46  C20 UNL     1       8.375  -0.121  -1.472  1.00  0.00           C  
HETATM   47  C21 UNL     1       8.540   1.359  -1.689  1.00  0.00           C  
HETATM   48  S1  UNL     1      10.231   1.770  -1.064  1.00  0.00           S  
HETATM   49  C22 UNL     1      10.208   1.497   0.678  1.00  0.00           C  
HETATM   50  O17 UNL     1       9.144   1.358   1.308  1.00  0.00           O  
HETATM   51  C23 UNL     1      11.448   1.428   1.438  1.00  0.00           C  
HETATM   52  C24 UNL     1      12.627   1.560   0.815  1.00  0.00           C  
HETATM   53  C25 UNL     1      13.884   1.487   1.591  1.00  0.00           C  
HETATM   54  C26 UNL     1      14.682   2.751   1.470  1.00  0.00           C  
HETATM   55  C27 UNL     1      15.928   2.592   2.274  1.00  0.00           C  
HETATM   56  O18 UNL     1      16.166   1.540   2.935  1.00  0.00           O  
HETATM   57  O19 UNL     1      16.859   3.606   2.312  1.00  0.00           O  
HETATM   58  H1  UNL     1       1.417  -5.048  -0.352  1.00  0.00           H  
HETATM   59  H2  UNL     1       0.219  -5.009   0.946  1.00  0.00           H  
HETATM   60  H3  UNL     1       1.576  -3.855   1.048  1.00  0.00           H  
HETATM   61  H4  UNL     1      -2.024  -3.949  -0.358  1.00  0.00           H  
HETATM   62  H5  UNL     1      -1.377  -3.982  -2.047  1.00  0.00           H  
HETATM   63  H6  UNL     1      -0.907  -5.276  -0.930  1.00  0.00           H  
HETATM   64  H7  UNL     1       0.593  -1.553   0.393  1.00  0.00           H  
HETATM   65  H8  UNL     1      -0.962  -1.569  -0.524  1.00  0.00           H  
HETATM   66  H9  UNL     1       0.418   0.201   1.810  1.00  0.00           H  
HETATM   67  H10 UNL     1      -3.238   2.879   1.312  1.00  0.00           H  
HETATM   68  H11 UNL     1      -5.485  -0.743   1.751  1.00  0.00           H  
HETATM   69  H12 UNL     1      -5.722   1.037   2.150  1.00  0.00           H  
HETATM   70  H13 UNL     1      -7.809  -0.218   1.998  1.00  0.00           H  
HETATM   71  H14 UNL     1      -9.598   0.471   1.384  1.00  0.00           H  
HETATM   72  H15 UNL     1     -10.344   0.933  -2.320  1.00  0.00           H  
HETATM   73  H16 UNL     1     -13.386   4.936  -1.815  1.00  0.00           H  
HETATM   74  H17 UNL     1     -12.840   6.462  -1.082  1.00  0.00           H  
HETATM   75  H18 UNL     1     -10.839   4.737   2.923  1.00  0.00           H  
HETATM   76  H19 UNL     1      -9.050  -0.388  -1.523  1.00  0.00           H  
HETATM   77  H20 UNL     1      -9.725  -1.561   1.000  1.00  0.00           H  
HETATM   78  H21 UNL     1      -6.880  -0.890  -0.847  1.00  0.00           H  
HETATM   79  H22 UNL     1      -5.324  -4.505   1.175  1.00  0.00           H  
HETATM   80  H23 UNL     1      -6.960  -2.412  -2.200  1.00  0.00           H  
HETATM   81  H24 UNL     1       1.109  -3.956  -2.267  1.00  0.00           H  
HETATM   82  H25 UNL     1       0.143  -2.319  -3.428  1.00  0.00           H  
HETATM   83  H26 UNL     1       1.537  -0.346  -2.059  1.00  0.00           H  
HETATM   84  H27 UNL     1       3.414   0.816  -1.314  1.00  0.00           H  
HETATM   85  H28 UNL     1       3.616  -0.480  -0.031  1.00  0.00           H  
HETATM   86  H29 UNL     1       4.591  -0.624  -2.968  1.00  0.00           H  
HETATM   87  H30 UNL     1       4.679  -1.991  -1.814  1.00  0.00           H  
HETATM   88  H31 UNL     1       7.137  -1.446  -2.659  1.00  0.00           H  
HETATM   89  H32 UNL     1       8.524  -0.281  -0.365  1.00  0.00           H  
HETATM   90  H33 UNL     1       9.260  -0.609  -1.933  1.00  0.00           H  
HETATM   91  H34 UNL     1       7.823   1.914  -1.056  1.00  0.00           H  
HETATM   92  H35 UNL     1       8.455   1.640  -2.742  1.00  0.00           H  
HETATM   93  H36 UNL     1      11.447   1.273   2.494  1.00  0.00           H  
HETATM   94  H37 UNL     1      12.641   1.715  -0.232  1.00  0.00           H  
HETATM   95  H38 UNL     1      14.494   0.635   1.200  1.00  0.00           H  
HETATM   96  H39 UNL     1      13.688   1.243   2.654  1.00  0.00           H  
HETATM   97  H40 UNL     1      14.107   3.603   1.900  1.00  0.00           H  
HETATM   98  H41 UNL     1      14.982   2.922   0.418  1.00  0.00           H  
HETATM   99  H42 UNL     1      16.814   4.368   1.653  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    4   36
CONECT    3   61   62   63
CONECT    4    5   64   65
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   66
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   67
CONECT   13   14
CONECT   14   15   68   69
CONECT   15   16   30   70
CONECT   16   17
CONECT   17   18   28   71
CONECT   18   19   27
CONECT   19   20   20   72
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   73   74
CONECT   24   25   25
CONECT   25   26   75
CONECT   26   27   27
CONECT   28   29   30   76
CONECT   29   77
CONECT   30   31   78
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   79
CONECT   35   80
CONECT   36   37   38   81
CONECT   37   82
CONECT   38   39   39   40
CONECT   40   41   83
CONECT   41   42   84   85
CONECT   42   43   86   87
CONECT   43   44   44   45
CONECT   45   46   88
CONECT   46   47   89   90
CONECT   47   48   91   92
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   52   93
CONECT   52   53   94
CONECT   53   54   95   96
CONECT   54   55   97   98
CONECT   55   56   56   57
CONECT   57   99
END

HMDB0060392
     RDKit          3D
5-Carboxy-2-pentenoyl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
    0.8909   -4.3424    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -3.4154   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -4.2007   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -2.1404    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -2.4314    1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -0.9374    2.0680 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1496   -1.0720    3.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    0.2831    1.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.6773    1.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    0.6813    0.8719 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4807    0.7990   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    2.0584    1.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    0.5815    0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381    0.2404    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876    0.1000    1.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9070    1.2399    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2036    0.7227    0.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0561    1.6481   -0.3248 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5420    1.6847   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3157    2.7659   -1.7379 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3357    3.4789   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9767    4.6493   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7882    5.4033   -1.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7836    5.1001    1.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0189    4.4193    1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4092    3.2779    1.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5411    2.7537    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9747   -0.5364   -0.4478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9250   -1.4627    0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5666   -0.9230   -0.0013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6532   -2.1704    0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700   -3.3107   -0.1453 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3905   -4.6233   -0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902   -3.6081    0.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852   -2.7686   -1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -3.0167   -1.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0618   -2.1604   -2.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -2.3064   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -2.9451   -0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -0.9226   -1.5683 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -0.2700   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -0.9016   -1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113   -0.2802   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    0.6221   -0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387   -0.6874   -1.9092 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748   -0.1215   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5404    1.3587   -1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2306    1.7698   -1.0636 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2076    1.4969    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441    1.3578    1.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4484    1.4281    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6265    1.5599    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8837    1.4870    1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6825    2.7509    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9278    2.5922    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1659    1.5397    2.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8588    3.6055    2.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -5.0482   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -5.0088    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -3.8550    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -3.9490   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -3.9824   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -5.2757   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -1.5527    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -1.5687   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    0.2014    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    2.8787    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -0.7429    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    1.0372    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8089   -0.2176    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5976    0.4710    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3445    0.9327   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3859    4.9364   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8404    6.4615   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8387    4.7375    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0497   -0.3879   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7246   -1.5607    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8801   -0.8896   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238   -4.5047    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9600   -2.4120   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -3.9560   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   -2.3192   -3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.3462   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    0.8161   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162   -0.4799   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -0.6243   -2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -1.9913   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372   -1.4462   -2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242   -0.2812   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2603   -0.6091   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8228    1.9140   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4549    1.6403   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4467    1.2726    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6407    1.7147   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4945    0.6349    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6877    1.2430    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1074    3.6034    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9821    2.9218    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8141    4.3683    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  8 66  1  0
 12 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  1
 17 71  1  1
 19 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 28 76  1  6
 29 77  1  0
 30 78  1  6
 34 79  1  0
 35 80  1  0
 36 81  1  6
 37 82  1  0
 40 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 45 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 51 93  1  0
 52 94  1  0
 53 95  1  0
 53 96  1  0
 54 97  1  0
 54 98  1  0
 57 99  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(e)-3,4-Dehydroadipoyl-CoA	ChEBI
2,3-Didehydroadipyl-CoA	Kegg

Chemical Formula

C₂₇H₄₂N₇O₁₉P₃S

Average Molecular Weight

893.644

Monoisotopic Molecular Weight

893.146902423

IUPAC Name

(4E)-6-[(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]-6-oxohex-4-enoic acid

Traditional Name

trans-2,3-didehydroadipoyl-coa

CAS Registry Number

Not Available

SMILES

O[C@H](C(C)(C)COP(=O)(O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCC(O)=O

InChI Identifier

InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b6-4+/t15-,20-,21-,22+,26-/m1/s1

InChI Key

ZFXICKRXPZTFPB-KCQRSJHASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Hydroxybenzoic acid
Monocyclic monoterpenoid
Benzoic acid or derivatives
Benzoic acid
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monohydroxybenzoic acid (CHEBI:61122 )
Other Prenol lipids (C05848 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060392)

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
Water Solubility	4.97 g/L	ALOGPS
logP	-0.21	ALOGPS
logP	-6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	5.01	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	400.93 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	193.4 m³·mol⁻¹	ChemAxon
Polarizability	77.98 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
DeepCCS	[M+H]+	253.949	30932474
DeepCCS	[M-H]-	252.147	30932474
DeepCCS	[M-2H]-	286.179	30932474
DeepCCS	[M+Na]+	260.2	30932474
AllCCS	[M+H]+	261.3	32859911
AllCCS	[M+H-H2O]+	261.9	32859911
AllCCS	[M+NH4]+	260.8	32859911
AllCCS	[M+Na]+	260.6	32859911
AllCCS	[M-H]-	261.6	32859911
AllCCS	[M+Na-2H]-	266.1	32859911
AllCCS	[M+HCOO]-	271.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.47 minutes	32390414
Predicted by Siyang on May 30, 2022	10.77 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.21 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1257.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	181.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	92.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	84.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	374.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	431.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	962.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	711.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	304.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	739.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	236.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	260.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	545.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	387.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	459.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Carboxy-2-pentenoyl-CoA	O[C@H](C(C)(C)COP(=O)(O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCC(O)=O	6612.6	Standard polar	33892256
5-Carboxy-2-pentenoyl-CoA	O[C@H](C(C)(C)COP(=O)(O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCC(O)=O	4402.0	Standard non polar	33892256
5-Carboxy-2-pentenoyl-CoA	O[C@H](C(C)(C)COP(=O)(O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCC(O)=O	7011.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2-pentenoyl-CoA 10V, Positive-QTOF	splash10-000i-1922000130-7f64797205f4c5a0799d	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2-pentenoyl-CoA 20V, Positive-QTOF	splash10-000i-0933000000-02ff8b4f16369cd99c6a	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2-pentenoyl-CoA 40V, Positive-QTOF	splash10-000i-2911000000-dccaccec5a4ef0c29d6e	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2-pentenoyl-CoA 10V, Negative-QTOF	splash10-0059-3911030450-c20f26f9727f01bfff34	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2-pentenoyl-CoA 20V, Negative-QTOF	splash10-003r-3911010010-c72024d64ac9c2d76bb0	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2-pentenoyl-CoA 40V, Negative-QTOF	splash10-057i-6900100000-c0c56fb21cc884106020	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2-pentenoyl-CoA 10V, Positive-QTOF	splash10-004u-0200000090-be9fb26b71e54a88c466	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2-pentenoyl-CoA 20V, Positive-QTOF	splash10-000i-0901000160-224040439203b998045f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2-pentenoyl-CoA 40V, Positive-QTOF	splash10-000i-0119000000-17a09959c8b36d05b052	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2-pentenoyl-CoA 10V, Negative-QTOF	splash10-0006-0000000090-5ff647d6f62bf4c645f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2-pentenoyl-CoA 20V, Negative-QTOF	splash10-0597-5800001690-98c1caedf251d7207161	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2-pentenoyl-CoA 40V, Negative-QTOF	splash10-004l-9202423730-7094fc194ad3dbe28e06	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

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

FDB030295

KNApSAcK ID

Not Available

Chemspider ID

21865675

KEGG Compound ID

C14144

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24798711

PDB ID

Not Available

ChEBI ID

49295

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Peroxisomal bifunctional enzyme

General function:: Involved in oxidoreductase activity
Specific function:: Not Available
Gene Name:: EHHADH
Uniprot ID:: Q08426
Molecular weight:: 69153.26

Reactions

5-Carboxy-2-pentenoyl-CoA + Water → (3S)-3-Hydroxyadipyl-CoA	details

Enzyme Details

2. Enoyl-CoA hydratase, mitochondrial

General function:: Involved in catalytic activity
Specific function:: Straight-chain enoyl-CoA thioesters from C4 up to at least C16 are processed, although with decreasing catalytic rate.
Gene Name:: ECHS1
Uniprot ID:: P30084
Molecular weight:: 31387.085

Reactions

5-Carboxy-2-pentenoyl-CoA + Water → (3S)-3-Hydroxyadipyl-CoA	details

Enzyme Details

3. Trifunctional enzyme subunit alpha, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Bifunctional subunit.
Gene Name:: HADHA
Uniprot ID:: P40939
Molecular weight:: 82998.97

Reactions

5-Carboxy-2-pentenoyl-CoA + Water → (3S)-3-Hydroxyadipyl-CoA	details

Showing metabocard for 5-Carboxy-2-pentenoyl-CoA (HMDB0060392)

MOL for HMDB0060392 (5-Carboxy-2-pentenoyl-CoA)

3D MOL for HMDB0060392 (5-Carboxy-2-pentenoyl-CoA)

3D SDF for HMDB0060392 (5-Carboxy-2-pentenoyl-CoA)

3D-SDF for HMDB0060392 (5-Carboxy-2-pentenoyl-CoA)

PDB for HMDB0060392 (5-Carboxy-2-pentenoyl-CoA)

3D PDB for HMDB0060392 (5-Carboxy-2-pentenoyl-CoA)

SMILES for HMDB0060392 (5-Carboxy-2-pentenoyl-CoA)

INCHI for HMDB0060392 (5-Carboxy-2-pentenoyl-CoA)

Structure for HMDB0060392 (5-Carboxy-2-pentenoyl-CoA)

3D Structure for HMDB0060392 (5-Carboxy-2-pentenoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions