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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-10-30 10:32:48 UTC

Update Date

2022-03-07 03:17:34 UTC

HMDB ID

HMDB0059619

Secondary Accession Numbers

HMDB59619

Metabolite Identification

Common Name

(S)-ethylmalonyl-CoA

Description

(S)-ethylmalonyl-CoA, also known as ethylmalonyl-coenzyme A or etmal-CoA, belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Thus, (S)-ethylmalonyl-CoA is considered to be a fatty ester lipid molecule (S)-ethylmalonyl-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 06301311382D          

 56 58  0  0  0  0            999 V2000
    1.3025   12.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0745   16.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6455   15.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775   12.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   15.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   16.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   14.7728    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
  -11.4850   13.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7725   15.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1876   13.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2470   11.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   13.3439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3100   13.3439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6475   15.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5165   12.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5795   13.7564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.7949   14.0113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9475   16.9162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.3370   12.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0316   12.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1225   16.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5795   12.9314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4775   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   13.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600   16.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8219   11.4528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350   14.7728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100   16.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6726   12.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3671   13.4551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0316   11.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2470   12.4465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350   16.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2470   14.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600   17.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100   17.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   14.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   14.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   12.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5615   14.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9045   15.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9260   15.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2475   14.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2475   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7245   15.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2955   14.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0725   14.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5975   15.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7949   12.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5400   14.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4225   14.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7330   14.9675    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2475   14.0584    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0100   14.7728    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   14.0584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  1  0  0  0
 15  5  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  1  0  0  0  0
 13 25  1  6  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 10  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28  7  1  4  0  0  0
 28 15  2  0  0  0  0
 29  6  1  4  0  0  0
 29 22  2  0  0  0  0
 30 11  2  0  0  0  0
 30 20  1  0  0  0  0
 31 11  1  0  0  0  0
 31 21  2  0  0  0  0
 32 12  2  0  0  0  0
 32 16  1  0  0  0  0
 33 12  1  0  0  0  0
 33 21  1  0  0  0  0
 23 33  1  1  0  0  0
 34 15  1  0  0  0  0
 17 35  1  6  0  0  0
 19 36  1  1  0  0  0
 37 22  1  0  0  0  0
 38 24  2  0  0  0  0
 39 24  1  0  0  0  0
 40 25  2  0  0  0  0
 48  9  1  0  0  0  0
 49 10  1  0  0  0  0
 50 14  1  0  0  0  0
 50 23  1  0  0  0  0
 18 51  1  6  0  0  0
 53 41  1  0  0  0  0
 53 42  1  0  0  0  0
 53 43  2  0  0  0  0
 53 51  1  0  0  0  0
 54 44  1  0  0  0  0
 54 45  2  0  0  0  0
 54 48  1  0  0  0  0
 54 52  1  0  0  0  0
 55 46  1  0  0  0  0
 55 47  2  0  0  0  0
 55 49  1  0  0  0  0
 55 52  1  0  0  0  0
 56  8  1  0  0  0  0
 56 25  1  0  0  0  0
M  END

HMDB0059619
     RDKit          3D
(S)-ethylmalonyl-CoA
 98100  0  0  0  0  0  0  0  0999 V2000
   11.1244    1.8635   -3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3451    2.3146   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    1.7329   -0.8501 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6041    2.2547    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9729    1.5251    1.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    3.6280    0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9322    2.1763   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9377    2.8808   -2.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.8062   -0.5108 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5428    0.7151    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -0.6897    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784   -1.5731    1.6230 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014   -2.2078    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312   -3.0086    3.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904   -2.1635    1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -3.5661    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -3.7432    0.8847 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -3.1406    1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910   -2.1058    2.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -3.5223    0.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7546   -4.6412   -0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -2.4759   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -3.0782   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -2.2070   -1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -1.1863    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -0.3228   -0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    1.1598    0.0793 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3363    0.8621    1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    1.9571    0.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    2.1305   -1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720    1.4394   -1.4960 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3826    0.0371   -1.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    2.2897   -2.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    1.3296   -0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216    2.1196   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536    1.9471    0.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0135    2.7058    0.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9315    2.1537    1.4737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2412    2.2827    0.9217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9626    3.4251    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1368    3.2558    0.3796 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2184    1.9951   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    1.2360   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3748    1.8075   -1.1080 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8487   -0.0376   -1.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6843   -0.6157   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7749    0.1238   -0.0245 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0247    1.3979    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5126    0.7790    1.8263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8940    0.7900    3.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762    0.5238    0.8298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4430   -0.3465    1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2838   -1.6278    0.2202 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0699   -2.8305    0.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9773   -1.2116   -1.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723   -2.0114   -0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4087    1.0014   -3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1105    1.5090   -3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7199    2.6936   -3.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3150    1.9395   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3620    3.4088   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4089    0.6562   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881    4.2653    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884    0.6587    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3101    1.1151    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8373   -0.7395   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -1.0216   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7207   -3.1659    4.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148   -1.7773    2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -1.4613    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125   -3.9632    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793   -4.1834    2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -2.1946    2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -3.8224    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -4.4630   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -3.7106   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -3.6764   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -2.2498   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -3.0791   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -2.0118   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -1.3362   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -1.4381    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -0.7224    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    2.4443    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962    1.8891   -3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    3.1745   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    1.8963   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837    2.1494    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8848    2.8151    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6404    4.3716    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7502    1.6604   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9060    2.3768   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4957   -1.6689   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2715    0.0069    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1482   -0.0174    3.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7941    0.2134   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9065   -1.5399   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954   -2.3351   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
 51 36  1  0
 48 39  1  0
 48 42  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  1
  6 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 19 73  1  0
 20 74  1  1
 21 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
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 25 82  1  0
 25 83  1  0
 29 84  1  0
 33 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  1
 38 89  1  1
 40 90  1  0
 44 91  1  0
 44 92  1  0
 46 93  1  0
 49 94  1  1
 50 95  1  0
 51 96  1  6
 55 97  1  0
 56 98  1  0
M  END


  Mrv0541 06301311382D          

 56 58  0  0  0  0            999 V2000
    1.3025   12.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0745   16.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6455   15.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775   12.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   15.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   16.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   14.7728    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
  -11.4850   13.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7725   15.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1876   13.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2470   11.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   13.3439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3100   13.3439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6475   15.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5165   12.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5795   13.7564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.7949   14.0113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9475   16.9162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.3370   12.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0316   12.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1225   16.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5795   12.9314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4775   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   13.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600   16.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8219   11.4528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350   14.7728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100   16.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6726   12.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3671   13.4551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0316   11.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2470   12.4465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350   16.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2470   14.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600   17.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100   17.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   14.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   14.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   12.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5615   14.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9045   15.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9260   15.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2475   14.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2475   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7245   15.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2955   14.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0725   14.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5975   15.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7949   12.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5400   14.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4225   14.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7330   14.9675    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2475   14.0584    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0100   14.7728    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   14.0584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  1  0  0  0
 15  5  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  1  0  0  0  0
 13 25  1  6  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 10  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28  7  1  4  0  0  0
 28 15  2  0  0  0  0
 29  6  1  4  0  0  0
 29 22  2  0  0  0  0
 30 11  2  0  0  0  0
 30 20  1  0  0  0  0
 31 11  1  0  0  0  0
 31 21  2  0  0  0  0
 32 12  2  0  0  0  0
 32 16  1  0  0  0  0
 33 12  1  0  0  0  0
 33 21  1  0  0  0  0
 23 33  1  1  0  0  0
 34 15  1  0  0  0  0
 17 35  1  6  0  0  0
 19 36  1  1  0  0  0
 37 22  1  0  0  0  0
 38 24  2  0  0  0  0
 39 24  1  0  0  0  0
 40 25  2  0  0  0  0
 48  9  1  0  0  0  0
 49 10  1  0  0  0  0
 50 14  1  0  0  0  0
 50 23  1  0  0  0  0
 18 51  1  6  0  0  0
 53 41  1  0  0  0  0
 53 42  1  0  0  0  0
 53 43  2  0  0  0  0
 53 51  1  0  0  0  0
 54 44  1  0  0  0  0
 54 45  2  0  0  0  0
 54 48  1  0  0  0  0
 54 52  1  0  0  0  0
 55 46  1  0  0  0  0
 55 47  2  0  0  0  0
 55 49  1  0  0  0  0
 55 52  1  0  0  0  0
 56  8  1  0  0  0  0
 56 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059619

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@@H](C(O)=O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14+,17+,18+,19-,23+/m0/s1

> <INCHI_KEY>
VUGZQVCBBBEZQE-UQCJFRAESA-N

> <FORMULA>
C26H42N7O19P3S

> <MOLECULAR_WEIGHT>
881.633

> <EXACT_MASS>
881.146902423

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
79.36175640308807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[({2-[(3-{[(2R)-4-({[({[(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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)carbonyl]butanoic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-3.4061956565130957

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8992129953879981

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8203478262890913

> <JCHEM_PKA_STRONGEST_BASIC>
4.829826141043467

> <JCHEM_POLAR_SURFACE_AREA>
407.9100000000001

> <JCHEM_REFRACTIVITY>
188.7710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)carbonyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059619
     RDKit          3D
(S)-ethylmalonyl-CoA
 98100  0  0  0  0  0  0  0  0999 V2000
   11.1244    1.8635   -3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3451    2.3146   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    1.7329   -0.8501 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6041    2.2547    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9729    1.5251    1.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    3.6280    0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9322    2.1763   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9377    2.8808   -2.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.8062   -0.5108 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5428    0.7151    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -0.6897    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784   -1.5731    1.6230 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014   -2.2078    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312   -3.0086    3.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904   -2.1635    1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -3.5661    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -3.7432    0.8847 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -3.1406    1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910   -2.1058    2.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -3.5223    0.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7546   -4.6412   -0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -2.4759   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -3.0782   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -2.2070   -1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -1.1863    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -0.3228   -0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    1.1598    0.0793 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3363    0.8621    1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    1.9571    0.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    2.1305   -1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720    1.4394   -1.4960 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3826    0.0371   -1.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    2.2897   -2.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    1.3296   -0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216    2.1196   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536    1.9471    0.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0135    2.7058    0.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9315    2.1537    1.4737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2412    2.2827    0.9217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9626    3.4251    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1368    3.2558    0.3796 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2184    1.9951   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    1.2360   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3748    1.8075   -1.1080 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8487   -0.0376   -1.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6843   -0.6157   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7749    0.1238   -0.0245 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0247    1.3979    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5126    0.7790    1.8263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8940    0.7900    3.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762    0.5238    0.8298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4430   -0.3465    1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2838   -1.6278    0.2202 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0699   -2.8305    0.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9773   -1.2116   -1.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723   -2.0114   -0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4087    1.0014   -3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1105    1.5090   -3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7199    2.6936   -3.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3150    1.9395   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3620    3.4088   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4089    0.6562   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881    4.2653    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884    0.6587    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3101    1.1151    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8373   -0.7395   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -1.0216   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7207   -3.1659    4.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148   -1.7773    2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -1.4613    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125   -3.9632    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793   -4.1834    2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -2.1946    2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -3.8224    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -4.4630   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -3.7106   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -3.6764   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -2.2498   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -3.0791   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -2.0118   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -1.3362   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -1.4381    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -0.7224    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    2.4443    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962    1.8891   -3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    3.1745   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    1.8963   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837    2.1494    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8848    2.8151    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6404    4.3716    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7502    1.6604   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9060    2.3768   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4957   -1.6689   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2715    0.0069    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1482   -0.0174    3.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7941    0.2134   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9065   -1.5399   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954   -2.3351   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
 51 36  1  0
 48 39  1  0
 48 42  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  1
  6 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 19 73  1  0
 20 74  1  1
 21 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 29 84  1  0
 33 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  1
 38 89  1  1
 40 90  1  0
 44 91  1  0
 44 92  1  0
 46 93  1  0
 49 94  1  1
 50 95  1  0
 51 96  1  6
 55 97  1  0
 56 98  1  0
M  END

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  C   UNK     0       2.431  23.575   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.072  31.013   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.405  29.473   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.891  23.575   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.349  28.910   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.119  30.243   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.499  27.576   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.729  26.242   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -21.439  24.909   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.509  28.910   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -30.217  25.277   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -26.594  21.693   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.121  24.909   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -22.979  24.909   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.809  28.910   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -28.964  22.463   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -25.348  25.679   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -23.884  26.154   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.969  31.577   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -30.496  22.624   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -28.059  23.709   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.429  31.577   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -25.348  24.139   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.891  26.242   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.419  24.909   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.739  30.243   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0     -31.401  21.379   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -6.039  27.576   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0     -10.659  30.243   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0     -31.122  24.031   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0     -28.685  25.116   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0     -28.059  21.217   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0     -26.594  23.233   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      -6.039  30.243   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -26.594  26.584   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -13.739  32.911   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -10.659  32.911   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.121  27.576   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.431  26.242   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.189  23.575   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -21.581  26.433   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -22.222  29.446   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -20.395  28.259   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -19.129  27.782   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -19.129  24.702   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -18.152  28.346   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -15.485  26.806   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -20.669  26.242   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -16.049  28.910   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -23.884  23.663   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -23.408  27.619   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -17.589  26.242   0.000  0.00  0.00           O+0
HETATM   53  P   UNK     0     -21.902  27.939   0.000  0.00  0.00           P+0
HETATM   54  P   UNK     0     -19.129  26.242   0.000  0.00  0.00           P+0
HETATM   55  P   UNK     0     -16.819  27.576   0.000  0.00  0.00           P+0
HETATM   56  S   UNK     0      -2.189  26.242   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   26                                                            
CONECT    3   26                                                            
CONECT    4    1   13                                                       
CONECT    5    6   15                                                       
CONECT    6    5   29                                                       
CONECT    7    8   28                                                       
CONECT    8    7   56                                                       
CONECT    9   14   48                                                       
CONECT   10   26   49                                                       
CONECT   11   30   31                                                       
CONECT   12   32   33                                                       
CONECT   13    4   24   25                                                  
CONECT   14    9   18   50                                                  
CONECT   15    5   28   34                                                  
CONECT   16   20   21   32                                                  
CONECT   17   18   23   35                                                  
CONECT   18   14   17   51                                                  
CONECT   19   22   26   36                                                  
CONECT   20   16   27   30                                                  
CONECT   21   16   31   33                                                  
CONECT   22   19   29   37                                                  
CONECT   23   17   33   50                                                  
CONECT   24   13   38   39                                                  
CONECT   25   13   40   56                                                  
CONECT   26    2    3   10   19                                             
CONECT   27   20                                                            
CONECT   28    7   15                                                       
CONECT   29    6   22                                                       
CONECT   30   11   20                                                       
CONECT   31   11   21                                                       
CONECT   32   12   16                                                       
CONECT   33   12   21   23                                                  
CONECT   34   15                                                            
CONECT   35   17                                                            
CONECT   36   19                                                            
CONECT   37   22                                                            
CONECT   38   24                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   53                                                            
CONECT   42   53                                                            
CONECT   43   53                                                            
CONECT   44   54                                                            
CONECT   45   54                                                            
CONECT   46   55                                                            
CONECT   47   55                                                            
CONECT   48    9   54                                                       
CONECT   49   10   55                                                       
CONECT   50   14   23                                                       
CONECT   51   18   53                                                       
CONECT   52   54   55                                                       
CONECT   53   41   42   43   51                                             
CONECT   54   44   45   48   52                                             
CONECT   55   46   47   49   52                                             
CONECT   56    8   25                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

COMPND    HMDB0059619
HETATM    1  C1  UNL     1      11.124   1.863  -3.208  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.345   2.315  -1.784  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.264   1.733  -0.850  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.604   2.255   0.505  1.00  0.00           C  
HETATM    5  O1  UNL     1      10.973   1.525   1.451  1.00  0.00           O  
HETATM    6  O2  UNL     1      10.507   3.628   0.728  1.00  0.00           O  
HETATM    7  C5  UNL     1       8.932   2.176  -1.294  1.00  0.00           C  
HETATM    8  O3  UNL     1       8.938   2.881  -2.333  1.00  0.00           O  
HETATM    9  S1  UNL     1       7.416   1.806  -0.511  1.00  0.00           S  
HETATM   10  C6  UNL     1       7.543   0.715   0.876  1.00  0.00           C  
HETATM   11  C7  UNL     1       7.886  -0.690   0.476  1.00  0.00           C  
HETATM   12  N1  UNL     1       7.978  -1.573   1.623  1.00  0.00           N  
HETATM   13  C8  UNL     1       7.001  -2.208   2.155  1.00  0.00           C  
HETATM   14  O4  UNL     1       7.331  -3.009   3.265  1.00  0.00           O  
HETATM   15  C9  UNL     1       5.590  -2.163   1.702  1.00  0.00           C  
HETATM   16  C10 UNL     1       5.185  -3.566   1.360  1.00  0.00           C  
HETATM   17  N2  UNL     1       3.866  -3.743   0.885  1.00  0.00           N  
HETATM   18  C11 UNL     1       2.793  -3.141   1.158  1.00  0.00           C  
HETATM   19  O5  UNL     1       2.791  -2.106   2.074  1.00  0.00           O  
HETATM   20  C12 UNL     1       1.523  -3.522   0.513  1.00  0.00           C  
HETATM   21  O6  UNL     1       1.755  -4.641  -0.294  1.00  0.00           O  
HETATM   22  C13 UNL     1       0.923  -2.476  -0.369  1.00  0.00           C  
HETATM   23  C14 UNL     1      -0.374  -3.078  -0.930  1.00  0.00           C  
HETATM   24  C15 UNL     1       1.796  -2.207  -1.591  1.00  0.00           C  
HETATM   25  C16 UNL     1       0.575  -1.186   0.337  1.00  0.00           C  
HETATM   26  O7  UNL     1       0.025  -0.323  -0.615  1.00  0.00           O  
HETATM   27  P1  UNL     1      -0.400   1.160   0.079  1.00  0.00           P  
HETATM   28  O8  UNL     1      -1.336   0.862   1.226  1.00  0.00           O  
HETATM   29  O9  UNL     1       0.937   1.957   0.715  1.00  0.00           O  
HETATM   30  O10 UNL     1      -1.225   2.131  -1.018  1.00  0.00           O  
HETATM   31  P2  UNL     1      -2.672   1.439  -1.496  1.00  0.00           P  
HETATM   32  O11 UNL     1      -2.383   0.037  -1.984  1.00  0.00           O  
HETATM   33  O12 UNL     1      -3.317   2.290  -2.824  1.00  0.00           O  
HETATM   34  O13 UNL     1      -3.802   1.330  -0.263  1.00  0.00           O  
HETATM   35  C17 UNL     1      -4.922   2.120  -0.460  1.00  0.00           C  
HETATM   36  C18 UNL     1      -5.854   1.947   0.691  1.00  0.00           C  
HETATM   37  O14 UNL     1      -7.014   2.706   0.586  1.00  0.00           O  
HETATM   38  C19 UNL     1      -7.931   2.154   1.474  1.00  0.00           C  
HETATM   39  N3  UNL     1      -9.241   2.283   0.922  1.00  0.00           N  
HETATM   40  C20 UNL     1      -9.963   3.425   0.967  1.00  0.00           C  
HETATM   41  N4  UNL     1     -11.137   3.256   0.380  1.00  0.00           N  
HETATM   42  C21 UNL     1     -11.218   1.995  -0.069  1.00  0.00           C  
HETATM   43  C22 UNL     1     -12.146   1.236  -0.737  1.00  0.00           C  
HETATM   44  N5  UNL     1     -13.375   1.807  -1.108  1.00  0.00           N  
HETATM   45  N6  UNL     1     -11.849  -0.038  -1.018  1.00  0.00           N  
HETATM   46  C23 UNL     1     -10.684  -0.616  -0.678  1.00  0.00           C  
HETATM   47  N7  UNL     1      -9.775   0.124  -0.025  1.00  0.00           N  
HETATM   48  C24 UNL     1     -10.025   1.398   0.278  1.00  0.00           C  
HETATM   49  C25 UNL     1      -7.513   0.779   1.826  1.00  0.00           C  
HETATM   50  O15 UNL     1      -6.894   0.790   3.090  1.00  0.00           O  
HETATM   51  C26 UNL     1      -6.376   0.524   0.830  1.00  0.00           C  
HETATM   52  O16 UNL     1      -5.443  -0.346   1.338  1.00  0.00           O  
HETATM   53  P3  UNL     1      -5.284  -1.628   0.220  1.00  0.00           P  
HETATM   54  O17 UNL     1      -6.070  -2.830   0.739  1.00  0.00           O  
HETATM   55  O18 UNL     1      -5.977  -1.212  -1.264  1.00  0.00           O  
HETATM   56  O19 UNL     1      -3.672  -2.011  -0.034  1.00  0.00           O  
HETATM   57  H1  UNL     1      10.409   1.001  -3.265  1.00  0.00           H  
HETATM   58  H2  UNL     1      12.111   1.509  -3.603  1.00  0.00           H  
HETATM   59  H3  UNL     1      10.720   2.694  -3.833  1.00  0.00           H  
HETATM   60  H4  UNL     1      12.315   1.940  -1.418  1.00  0.00           H  
HETATM   61  H5  UNL     1      11.362   3.409  -1.762  1.00  0.00           H  
HETATM   62  H6  UNL     1      10.409   0.656  -0.873  1.00  0.00           H  
HETATM   63  H7  UNL     1      11.188   4.265   0.317  1.00  0.00           H  
HETATM   64  H8  UNL     1       6.588   0.659   1.469  1.00  0.00           H  
HETATM   65  H9  UNL     1       8.310   1.115   1.592  1.00  0.00           H  
HETATM   66  H10 UNL     1       8.837  -0.739  -0.035  1.00  0.00           H  
HETATM   67  H11 UNL     1       7.113  -1.022  -0.253  1.00  0.00           H  
HETATM   68  H12 UNL     1       6.721  -3.166   4.031  1.00  0.00           H  
HETATM   69  H13 UNL     1       5.015  -1.777   2.586  1.00  0.00           H  
HETATM   70  H14 UNL     1       5.505  -1.461   0.876  1.00  0.00           H  
HETATM   71  H15 UNL     1       5.913  -3.963   0.614  1.00  0.00           H  
HETATM   72  H16 UNL     1       5.379  -4.183   2.281  1.00  0.00           H  
HETATM   73  H17 UNL     1       2.295  -2.195   2.952  1.00  0.00           H  
HETATM   74  H18 UNL     1       0.757  -3.822   1.256  1.00  0.00           H  
HETATM   75  H19 UNL     1       2.470  -4.463  -0.945  1.00  0.00           H  
HETATM   76  H20 UNL     1      -0.799  -3.711  -0.139  1.00  0.00           H  
HETATM   77  H21 UNL     1      -0.159  -3.676  -1.856  1.00  0.00           H  
HETATM   78  H22 UNL     1      -1.032  -2.250  -1.230  1.00  0.00           H  
HETATM   79  H23 UNL     1       1.667  -3.079  -2.259  1.00  0.00           H  
HETATM   80  H24 UNL     1       2.839  -2.012  -1.307  1.00  0.00           H  
HETATM   81  H25 UNL     1       1.317  -1.336  -2.115  1.00  0.00           H  
HETATM   82  H26 UNL     1      -0.129  -1.438   1.150  1.00  0.00           H  
HETATM   83  H27 UNL     1       1.498  -0.722   0.763  1.00  0.00           H  
HETATM   84  H28 UNL     1       1.458   2.444   0.057  1.00  0.00           H  
HETATM   85  H29 UNL     1      -4.196   1.889  -3.035  1.00  0.00           H  
HETATM   86  H30 UNL     1      -4.594   3.175  -0.477  1.00  0.00           H  
HETATM   87  H31 UNL     1      -5.442   1.896  -1.412  1.00  0.00           H  
HETATM   88  H32 UNL     1      -5.284   2.149   1.624  1.00  0.00           H  
HETATM   89  H33 UNL     1      -7.885   2.815   2.390  1.00  0.00           H  
HETATM   90  H34 UNL     1      -9.640   4.372   1.422  1.00  0.00           H  
HETATM   91  H35 UNL     1     -13.750   1.660  -2.057  1.00  0.00           H  
HETATM   92  H36 UNL     1     -13.906   2.377  -0.431  1.00  0.00           H  
HETATM   93  H37 UNL     1     -10.496  -1.669  -0.937  1.00  0.00           H  
HETATM   94  H38 UNL     1      -8.271   0.007   1.811  1.00  0.00           H  
HETATM   95  H39 UNL     1      -7.148  -0.017   3.613  1.00  0.00           H  
HETATM   96  H40 UNL     1      -6.794   0.213  -0.152  1.00  0.00           H  
HETATM   97  H41 UNL     1      -6.906  -1.540  -1.322  1.00  0.00           H  
HETATM   98  H42 UNL     1      -3.495  -2.335  -0.952  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4    7   62
CONECT    4    5    5    6
CONECT    6   63
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   13
CONECT   13   14   15
CONECT   14   68
CONECT   15   16   69   70
CONECT   16   17   71   72
CONECT   17   18   18
CONECT   18   19   20
CONECT   19   73
CONECT   20   21   22   74
CONECT   21   75
CONECT   22   23   24   25
CONECT   23   76   77   78
CONECT   24   79   80   81
CONECT   25   26   82   83
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   84
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   85
CONECT   34   35
CONECT   35   36   86   87
CONECT   36   37   51   88
CONECT   37   38
CONECT   38   39   49   89
CONECT   39   40   48
CONECT   40   41   41   90
CONECT   41   42
CONECT   42   43   43   48
CONECT   43   44   45
CONECT   44   91   92
CONECT   45   46   46
CONECT   46   47   93
CONECT   47   48   48
CONECT   49   50   51   94
CONECT   50   95
CONECT   51   52   96
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   55   97
CONECT   56   98
END

HMDB0059619
     RDKit          3D
(S)-ethylmalonyl-CoA
 98100  0  0  0  0  0  0  0  0999 V2000
   11.1244    1.8635   -3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3451    2.3146   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    1.7329   -0.8501 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6041    2.2547    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9729    1.5251    1.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    3.6280    0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9322    2.1763   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9377    2.8808   -2.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.8062   -0.5108 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5428    0.7151    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -0.6897    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784   -1.5731    1.6230 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014   -2.2078    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312   -3.0086    3.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904   -2.1635    1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -3.5661    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -3.7432    0.8847 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -3.1406    1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910   -2.1058    2.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -3.5223    0.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7546   -4.6412   -0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -2.4759   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -3.0782   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -2.2070   -1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -1.1863    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -0.3228   -0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    1.1598    0.0793 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3363    0.8621    1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    1.9571    0.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    2.1305   -1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720    1.4394   -1.4960 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3826    0.0371   -1.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    2.2897   -2.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    1.3296   -0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216    2.1196   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536    1.9471    0.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0135    2.7058    0.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9315    2.1537    1.4737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2412    2.2827    0.9217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9626    3.4251    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1368    3.2558    0.3796 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2184    1.9951   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    1.2360   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3748    1.8075   -1.1080 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8487   -0.0376   -1.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6843   -0.6157   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7749    0.1238   -0.0245 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0247    1.3979    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5126    0.7790    1.8263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8940    0.7900    3.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762    0.5238    0.8298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4430   -0.3465    1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2838   -1.6278    0.2202 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0699   -2.8305    0.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9773   -1.2116   -1.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723   -2.0114   -0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4087    1.0014   -3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1105    1.5090   -3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7199    2.6936   -3.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3150    1.9395   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3620    3.4088   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4089    0.6562   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881    4.2653    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884    0.6587    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3101    1.1151    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8373   -0.7395   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -1.0216   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7207   -3.1659    4.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148   -1.7773    2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -1.4613    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125   -3.9632    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793   -4.1834    2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -2.1946    2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -3.8224    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -4.4630   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -3.7106   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -3.6764   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -2.2498   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -3.0791   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -2.0118   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -1.3362   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -1.4381    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -0.7224    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    2.4443    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962    1.8891   -3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    3.1745   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    1.8963   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837    2.1494    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8848    2.8151    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6404    4.3716    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7502    1.6604   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9060    2.3768   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4957   -1.6689   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2715    0.0069    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1482   -0.0174    3.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7941    0.2134   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9065   -1.5399   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954   -2.3351   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
 51 36  1  0
 48 39  1  0
 48 42  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  1
  6 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 19 73  1  0
 20 74  1  1
 21 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 29 84  1  0
 33 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  1
 38 89  1  1
 40 90  1  0
 44 91  1  0
 44 92  1  0
 46 93  1  0
 49 94  1  1
 50 95  1  0
 51 96  1  6
 55 97  1  0
 56 98  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-2-Ethylmalonyl-CoA	ChEBI
(2S)-Ethylmalonyl coenzyme A	ChEBI
(S)-2-Ethylmalonyl-CoA	ChEBI
(S)-Ethylmalonyl coenzyme A	ChEBI
Ethylmalonyl-CoA	Kegg
Ethylmalonyl coenzyme A	Kegg
EtMal-CoA	HMDB
Ethylmalonyl-coenzyme A	HMDB
(S)-Ethylmalonyl-CoA	KEGG

Chemical Formula

C₂₆H₄₂N₇O₁₉P₃S

Average Molecular Weight

881.633

Monoisotopic Molecular Weight

881.146902423

IUPAC Name

(2S)-2-[({2-[(3-{[(2R)-4-({[({[(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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)carbonyl]butanoic acid

Traditional Name

(2S)-2-[({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)carbonyl]butanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@@H](C(O)=O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14+,17+,18+,19-,23+/m0/s1

InChI Key

VUGZQVCBBBEZQE-UQCJFRAESA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Alkyl phosphate
1,3-dicarbonyl compound
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Thiocarboxylic acid ester
Carbothioic s-ester
Secondary alcohol
Amino acid
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Azacycle
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organosulfur compound
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

omega-carboxyacyl-CoA (CHEBI:60907 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

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	5.57 g/L	ALOGPS
logP	-0.25	ALOGPS
logP	-3.4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.83	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	407.91 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	188.77 m³·mol⁻¹	ChemAxon
Polarizability	79.36 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-2H]-	237.157	30932474
DeepCCS	[M+Na]+	210.741	30932474
AllCCS	[M+H]+	260.4	32859911
AllCCS	[M+H-H2O]+	260.9	32859911
AllCCS	[M+NH4]+	259.9	32859911
AllCCS	[M+Na]+	259.7	32859911
AllCCS	[M-H]-	258.4	32859911
AllCCS	[M+Na-2H]-	262.6	32859911
AllCCS	[M+HCOO]-	267.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-ethylmalonyl-CoA	CC[C@@H](C(O)=O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	5451.5	Standard polar	33892256
(S)-ethylmalonyl-CoA	CC[C@@H](C(O)=O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	4607.1	Standard non polar	33892256
(S)-ethylmalonyl-CoA	CC[C@@H](C(O)=O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	6511.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-ethylmalonyl-CoA 10V, Positive-QTOF	splash10-01p9-1930000120-ee5f7e92330c04bb578a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-ethylmalonyl-CoA 20V, Positive-QTOF	splash10-000l-0911000000-798173e67ae983a4cab5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-ethylmalonyl-CoA 40V, Positive-QTOF	splash10-000i-2920000000-4241b8498e3379a65679	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-ethylmalonyl-CoA 10V, Negative-QTOF	splash10-02ai-6900031450-403495d2e5a97045a55f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-ethylmalonyl-CoA 20V, Negative-QTOF	splash10-001i-5910120030-9754df7ee709012a8d9c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-ethylmalonyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-20d123d5f49aa9556ef4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-ethylmalonyl-CoA 10V, Negative-QTOF	splash10-0019-0000000390-ef2260e0f0c1fd93864b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-ethylmalonyl-CoA 20V, Negative-QTOF	splash10-0gba-6600004900-ff4ae3e29a0b7fe7cba6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-ethylmalonyl-CoA 40V, Negative-QTOF	splash10-0fi0-4303507900-cbc4b98980f39175eed2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-ethylmalonyl-CoA 10V, Positive-QTOF	splash10-03di-0000000190-89843e625494dcff3c96	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-ethylmalonyl-CoA 20V, Positive-QTOF	splash10-01pt-0000000590-b9f0dad17536a0f96129	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-ethylmalonyl-CoA 40V, Positive-QTOF	splash10-004i-0039000000-2cc2e670c392fa4a797b	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C18026

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49852422

PDB ID

Not Available

ChEBI ID

60907

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

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. Methylmalonyl-CoA epimerase, mitochondrial

General function:: Amino acid transport and metabolism
Specific function:: Not Available
Gene Name:: MCEE
Uniprot ID:: Q96PE7
Molecular weight:: 18748.755

Reactions

(S)-ethylmalonyl-CoA → (2R)-Ethylmalonyl-CoA	details

Enzyme Details

2. Ethylmalonyl-CoA decarboxylase

General function:: Not Available
Specific function:: Decarboxylases ethylmalonyl-CoA decarboxylase, a potentially toxic metabolite, to form butyryl-CoA, suggesting it might be involved in metabolite proofreading. Also has methylmalonyl-CoA decarboxylase activityx at lower level.
Gene Name:: ECHDC1
Uniprot ID:: Q9NTX5
Molecular weight:: 32996.93

Reactions

(S)-ethylmalonyl-CoA → Butyryl-CoA + CO(2)	details

Showing metabocard for (S)-ethylmalonyl-CoA (HMDB0059619)

MOL for HMDB0059619 ((S)-ethylmalonyl-CoA)

3D MOL for HMDB0059619 ((S)-ethylmalonyl-CoA)

3D SDF for HMDB0059619 ((S)-ethylmalonyl-CoA)

3D-SDF for HMDB0059619 ((S)-ethylmalonyl-CoA)

PDB for HMDB0059619 ((S)-ethylmalonyl-CoA)

3D PDB for HMDB0059619 ((S)-ethylmalonyl-CoA)

SMILES for HMDB0059619 ((S)-ethylmalonyl-CoA)

INCHI for HMDB0059619 ((S)-ethylmalonyl-CoA)

Structure for HMDB0059619 ((S)-ethylmalonyl-CoA)

3D Structure for HMDB0059619 ((S)-ethylmalonyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions