Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:21:43 UTC

Update Date

2022-03-07 02:51:22 UTC

HMDB ID

HMDB0012248

Secondary Accession Numbers

HMDB12248

Metabolite Identification

Common Name

L-3-Aminobutyryl-CoA

Description

L-3-Aminobutyryl-CoA is found in the lysine fermentation to acetate and butyrate pathway. L-3-Aminobutyryl-CoA is produced from a reaction between (S)-5-amino-3-oxohexanoate and acetyl-CoA, with acetoacetate as a byproduct. L-3-aminobutyryl-CoA breaks down to form ammonia and crotonyl-CoA, a reaction catalyzed by 3-aminobutyryl-CoA ammonia-lyase.

Structure

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


  Mrv0541 02241203522D          

 54 56  0  0  1  0            999 V2000
   20.2028   -8.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7058   -9.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4320   -7.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4320   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4631   -9.9597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6352   -9.9597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2028   -6.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6738   -7.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0349   -8.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4069   -9.2032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7469   -6.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7326   -8.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1642  -10.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188   -7.0523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6788   -8.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188   -7.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3363   -8.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9342  -10.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7469   -5.8533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4505  -11.0160    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.7368  -10.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4505  -11.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0508  -10.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6226   -8.6322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.8946   -8.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6226   -9.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2228   -7.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1809   -8.6322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.4671   -8.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1809   -9.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7811   -7.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163   -8.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3443   -8.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0437   -8.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7575   -8.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4712   -8.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -8.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8986   -8.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6265   -8.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3403   -8.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0397   -8.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7534   -8.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4040   -7.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -7.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3403   -9.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6265   -7.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7575   -7.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026   -8.2182    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872   -8.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -8.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -9.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581   -8.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445   -8.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -9.4516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 49  2  0  0  0  0
 52 50  1  0  0  0  0
 53 52  1  0  0  0  0
 54 52  1  0  0  0  0
M  END

HMDB0012248
     RDKit          3D
L-3-Aminobutyryl-CoA
 97 99  0  0  0  0  0  0  0  0999 V2000
   12.6489    1.2347   -1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8611    0.1450   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2659    0.1450   -0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5484   -1.1845   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1502   -1.1990   -1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7524   -2.2248   -2.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536    0.1930   -1.5460 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4210   -0.2216   -2.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   -1.3388   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002   -0.9803   -0.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    0.1119    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190    0.7944   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    0.4078    1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570    1.6046    2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    1.3927    1.4997 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    2.3574    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165    3.4421    2.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    2.2125    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    3.3937    1.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    1.0835    1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    1.2946    3.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -0.2841    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.2427    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    1.1771   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    1.3628   -0.7260 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3760    2.5854   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    1.6025   -2.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    0.0181   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146   -0.6752   -1.3458 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2912   -2.1384   -1.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    0.0207   -2.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408   -0.5469   -0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0049   -0.3886   -1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4690   -0.2585   -1.6924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0244   -1.3507   -1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3022   -0.8599   -0.7386 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0535   -1.7906    0.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0591   -1.4820    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5453   -2.5959    1.4743 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8678   -3.6385    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9550   -4.9908    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8991   -5.5388    2.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0987   -5.7977    0.6154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1873   -5.2788   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1020   -3.9728   -0.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9265   -3.1267    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9689    0.3971    0.0281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9846    1.3208   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6902    0.8414   -0.6536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8417    2.0224   -1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6075    3.1280   -1.0086 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5281    2.5356   -0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9043    3.5469   -2.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3047    4.4903   -0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2617    0.8512   -2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    1.9465   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6009    1.7736   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2173    0.2882    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3773    1.0100    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3798   -0.6636    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7247   -2.0385   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1934   -1.2520   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702    0.6751   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6162   -0.5439   -3.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275   -1.6034   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4335   -2.2356   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718   -1.5402    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393    0.5281    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451   -0.4808    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    2.4696    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    1.8179    3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    0.4889    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    2.0758   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    3.6593    2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.3426    3.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    1.4702    3.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    2.1056    3.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -1.0077    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189   -0.6589    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -0.3295    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    2.1882    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    0.4047    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    2.2295   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -0.4402   -3.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543   -1.2231   -2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6735    0.5436   -2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0031   -0.0496   -2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7823   -0.5649   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4067   -0.4617    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5329   -6.0939    2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9323   -5.4310    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5092   -5.9582   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7932    0.2095    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8399    1.8853   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137    0.8192    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882    4.0574   -2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2908    4.4965   -0.3900 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 18 73  1  0
 19 74  1  0
 21 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 27 83  1  0
 31 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  6
 36 88  1  6
 38 89  1  0
 42 90  1  0
 42 91  1  0
 44 92  1  0
 47 93  1  1
 48 94  1  0
 49 95  1  1
 53 96  1  0
 54 97  1  0
M  END


  Mrv0541 02241203522D          

 54 56  0  0  1  0            999 V2000
   20.2028   -8.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7058   -9.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4320   -7.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4320   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4631   -9.9597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6352   -9.9597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2028   -6.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6738   -7.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0349   -8.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4069   -9.2032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7469   -6.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7326   -8.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1642  -10.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188   -7.0523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6788   -8.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188   -7.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3363   -8.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9342  -10.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7469   -5.8533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4505  -11.0160    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.7368  -10.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4505  -11.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0508  -10.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6226   -8.6322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.8946   -8.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6226   -9.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2228   -7.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1809   -8.6322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.4671   -8.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1809   -9.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7811   -7.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163   -8.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3443   -8.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0437   -8.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7575   -8.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4712   -8.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -8.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8986   -8.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6265   -8.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3403   -8.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0397   -8.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7534   -8.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4040   -7.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -7.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3403   -9.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6265   -7.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7575   -7.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026   -8.2182    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872   -8.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -8.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -9.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581   -8.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445   -8.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -9.4516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 49  2  0  0  0  0
 52 50  1  0  0  0  0
 53 52  1  0  0  0  0
 54 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012248

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13?,14-,18-,19-,20?,24-/m1/s1

> <INCHI_KEY>
CCSDHAPTHIKZLY-LRJFFYKASA-N

> <FORMULA>
C25H43N8O17P3S

> <MOLECULAR_WEIGHT>
852.639

> <EXACT_MASS>
852.167972216

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
76.02347779300783

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(3-aminobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-8.45151575527088

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8334045102922714

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479619356148

> <JCHEM_PKA_STRONGEST_BASIC>
9.562409102335751

> <JCHEM_POLAR_SURFACE_AREA>
389.64999999999986

> <JCHEM_REFRACTIVITY>
184.68590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-2-({[(3-{[2-({2-[(3-aminobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012248
     RDKit          3D
L-3-Aminobutyryl-CoA
 97 99  0  0  0  0  0  0  0  0999 V2000
   12.6489    1.2347   -1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8611    0.1450   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2659    0.1450   -0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5484   -1.1845   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1502   -1.1990   -1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7524   -2.2248   -2.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536    0.1930   -1.5460 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4210   -0.2216   -2.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   -1.3388   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002   -0.9803   -0.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    0.1119    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190    0.7944   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    0.4078    1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570    1.6046    2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    1.3927    1.4997 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    2.3574    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165    3.4421    2.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    2.2125    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    3.3937    1.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    1.0835    1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    1.2946    3.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -0.2841    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.2427    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    1.1771   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    1.3628   -0.7260 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3760    2.5854   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    1.6025   -2.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    0.0181   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146   -0.6752   -1.3458 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2912   -2.1384   -1.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    0.0207   -2.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408   -0.5469   -0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0049   -0.3886   -1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4690   -0.2585   -1.6924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0244   -1.3507   -1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3022   -0.8599   -0.7386 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0535   -1.7906    0.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0591   -1.4820    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5453   -2.5959    1.4743 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8678   -3.6385    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9550   -4.9908    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8991   -5.5388    2.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0987   -5.7977    0.6154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1873   -5.2788   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1020   -3.9728   -0.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9265   -3.1267    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9689    0.3971    0.0281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9846    1.3208   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6902    0.8414   -0.6536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8417    2.0224   -1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6075    3.1280   -1.0086 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5281    2.5356   -0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9043    3.5469   -2.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3047    4.4903   -0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2617    0.8512   -2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    1.9465   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6009    1.7736   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2173    0.2882    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3773    1.0100    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3798   -0.6636    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7247   -2.0385   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1934   -1.2520   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702    0.6751   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6162   -0.5439   -3.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275   -1.6034   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4335   -2.2356   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718   -1.5402    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393    0.5281    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451   -0.4808    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    2.4696    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    1.8179    3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    0.4889    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    2.0758   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    3.6593    2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.3426    3.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    1.4702    3.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    2.1056    3.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -1.0077    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189   -0.6589    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -0.3295    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    2.1882    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    0.4047    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    2.2295   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -0.4402   -3.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543   -1.2231   -2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6735    0.5436   -2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0031   -0.0496   -2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7823   -0.5649   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4067   -0.4617    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5329   -6.0939    2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9323   -5.4310    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5092   -5.9582   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7932    0.2095    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8399    1.8853   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137    0.8192    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882    4.0574   -2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2908    4.4965   -0.3900 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 18 73  1  0
 19 74  1  0
 21 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 27 83  1  0
 31 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  6
 36 88  1  6
 38 89  1  0
 42 90  1  0
 42 91  1  0
 44 92  1  0
 47 93  1  1
 48 94  1  0
 49 95  1  1
 53 96  1  0
 54 97  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      37.712 -15.136   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      36.784 -17.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.273 -14.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.273 -13.218   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.331 -18.592   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.786 -18.592   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      37.712 -12.738   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      38.591 -13.910   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      35.532 -16.300   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      34.359 -17.179   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.994 -12.445   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      34.968 -15.429   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      33.906 -19.791   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      33.822 -13.164   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      33.000 -16.726   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.822 -14.657   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      32.361 -15.341   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      37.210 -19.844   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      34.994 -10.926   0.000  0.00  0.00           N+0
HETATM   20  P   UNK     0      32.574 -20.563   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      31.242 -19.791   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      32.574 -22.109   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      31.828 -19.231   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      31.029 -16.113   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      29.670 -15.341   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      31.029 -17.659   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      30.283 -14.781   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      28.338 -16.113   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      27.005 -15.341   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      28.338 -17.659   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      27.591 -14.781   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.350 -16.113   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.709 -15.341   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      15.015 -16.113   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      16.347 -15.341   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.680 -16.113   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.012 -15.341   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      20.344 -16.113   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      21.703 -15.341   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.035 -16.113   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.341 -15.341   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.673 -16.113   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.021 -14.101   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.689 -14.127   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      23.035 -17.659   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      21.703 -13.822   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.347 -13.822   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0      11.018 -15.341   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0       9.683 -16.108   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.351 -15.335   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.680 -17.648   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       7.015 -16.103   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.683 -15.330   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       7.012 -17.643   0.000  0.00  0.00           N+0
CONECT    1    2    3    8                                                  
CONECT    2    1    5    9                                                  
CONECT    3    1    4   12                                                  
CONECT    4    3   11    7                                                  
CONECT    5    2    6   18                                                  
CONECT    6    5   13   10                                                  
CONECT    7    4    8                                                       
CONECT    8    1    7                                                       
CONECT    9    2   10                                                       
CONECT   10    6    9   15                                                  
CONECT   11    4   19   14                                                  
CONECT   12    3   16                                                       
CONECT   13    6   20                                                       
CONECT   14   11   16                                                       
CONECT   15   10   17                                                       
CONECT   16   12   14                                                       
CONECT   17   15   24                                                       
CONECT   18    5                                                            
CONECT   19   11                                                            
CONECT   20   13   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   17   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   42                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   33   48                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43   44                                             
CONECT   42   29   41                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   35                                                            
CONECT   48   32   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   52                                                       
CONECT   51   49                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

COMPND    HMDB0012248
HETATM    1  C1  UNL     1      12.649   1.235  -1.676  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.861   0.145  -0.655  1.00  0.00           C  
HETATM    3  N1  UNL     1      14.266   0.145  -0.219  1.00  0.00           N  
HETATM    4  C3  UNL     1      12.548  -1.185  -1.304  1.00  0.00           C  
HETATM    5  C4  UNL     1      11.150  -1.199  -1.766  1.00  0.00           C  
HETATM    6  O1  UNL     1      10.752  -2.225  -2.321  1.00  0.00           O  
HETATM    7  S1  UNL     1      10.054   0.193  -1.546  1.00  0.00           S  
HETATM    8  C5  UNL     1       8.421  -0.222  -2.253  1.00  0.00           C  
HETATM    9  C6  UNL     1       7.791  -1.339  -1.441  1.00  0.00           C  
HETATM   10  N2  UNL     1       7.600  -0.980  -0.066  1.00  0.00           N  
HETATM   11  C7  UNL     1       6.792   0.112   0.335  1.00  0.00           C  
HETATM   12  O2  UNL     1       6.219   0.794  -0.539  1.00  0.00           O  
HETATM   13  C8  UNL     1       6.653   0.408   1.779  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.757   1.605   2.020  1.00  0.00           C  
HETATM   15  N3  UNL     1       4.432   1.393   1.500  1.00  0.00           N  
HETATM   16  C10 UNL     1       3.406   2.357   1.598  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.716   3.442   2.177  1.00  0.00           O  
HETATM   18  C11 UNL     1       2.040   2.212   1.095  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.304   3.394   1.321  1.00  0.00           O  
HETATM   20  C12 UNL     1       1.256   1.083   1.685  1.00  0.00           C  
HETATM   21  C13 UNL     1       1.167   1.295   3.179  1.00  0.00           C  
HETATM   22  C14 UNL     1       1.703  -0.284   1.290  1.00  0.00           C  
HETATM   23  C15 UNL     1      -0.178   1.243   1.153  1.00  0.00           C  
HETATM   24  O5  UNL     1      -0.175   1.177  -0.242  1.00  0.00           O  
HETATM   25  P1  UNL     1      -1.797   1.363  -0.726  1.00  0.00           P  
HETATM   26  O6  UNL     1      -2.376   2.585  -0.011  1.00  0.00           O  
HETATM   27  O7  UNL     1      -1.929   1.602  -2.377  1.00  0.00           O  
HETATM   28  O8  UNL     1      -2.639   0.018  -0.179  1.00  0.00           O  
HETATM   29  P2  UNL     1      -3.615  -0.675  -1.346  1.00  0.00           P  
HETATM   30  O9  UNL     1      -3.291  -2.138  -1.470  1.00  0.00           O  
HETATM   31  O10 UNL     1      -3.420   0.021  -2.870  1.00  0.00           O  
HETATM   32  O11 UNL     1      -5.241  -0.547  -0.830  1.00  0.00           O  
HETATM   33  C16 UNL     1      -6.005  -0.389  -1.961  1.00  0.00           C  
HETATM   34  C17 UNL     1      -7.469  -0.259  -1.692  1.00  0.00           C  
HETATM   35  O12 UNL     1      -8.024  -1.351  -1.048  1.00  0.00           O  
HETATM   36  C18 UNL     1      -9.302  -0.860  -0.739  1.00  0.00           C  
HETATM   37  N4  UNL     1     -10.054  -1.791   0.049  1.00  0.00           N  
HETATM   38  C19 UNL     1     -11.059  -1.482   0.898  1.00  0.00           C  
HETATM   39  N5  UNL     1     -11.545  -2.596   1.474  1.00  0.00           N  
HETATM   40  C20 UNL     1     -10.868  -3.638   1.012  1.00  0.00           C  
HETATM   41  C21 UNL     1     -10.955  -4.991   1.267  1.00  0.00           C  
HETATM   42  N6  UNL     1     -11.899  -5.539   2.174  1.00  0.00           N  
HETATM   43  N7  UNL     1     -10.099  -5.798   0.615  1.00  0.00           N  
HETATM   44  C22 UNL     1      -9.187  -5.279  -0.259  1.00  0.00           C  
HETATM   45  N8  UNL     1      -9.102  -3.973  -0.506  1.00  0.00           N  
HETATM   46  C23 UNL     1      -9.927  -3.127   0.112  1.00  0.00           C  
HETATM   47  C24 UNL     1      -8.969   0.397   0.028  1.00  0.00           C  
HETATM   48  O13 UNL     1      -9.985   1.321  -0.186  1.00  0.00           O  
HETATM   49  C25 UNL     1      -7.690   0.841  -0.654  1.00  0.00           C  
HETATM   50  O14 UNL     1      -7.842   2.022  -1.360  1.00  0.00           O  
HETATM   51  P3  UNL     1      -6.608   3.128  -1.009  1.00  0.00           P  
HETATM   52  O15 UNL     1      -5.528   2.536  -0.158  1.00  0.00           O  
HETATM   53  O16 UNL     1      -5.904   3.547  -2.511  1.00  0.00           O  
HETATM   54  O17 UNL     1      -7.305   4.490  -0.316  1.00  0.00           O  
HETATM   55  H1  UNL     1      12.262   0.851  -2.638  1.00  0.00           H  
HETATM   56  H2  UNL     1      11.885   1.946  -1.280  1.00  0.00           H  
HETATM   57  H3  UNL     1      13.601   1.774  -1.838  1.00  0.00           H  
HETATM   58  H4  UNL     1      12.217   0.288   0.239  1.00  0.00           H  
HETATM   59  H5  UNL     1      14.377   1.010   0.359  1.00  0.00           H  
HETATM   60  H6  UNL     1      14.380  -0.664   0.408  1.00  0.00           H  
HETATM   61  H7  UNL     1      12.725  -2.039  -0.622  1.00  0.00           H  
HETATM   62  H8  UNL     1      13.193  -1.252  -2.226  1.00  0.00           H  
HETATM   63  H9  UNL     1       7.770   0.675  -2.272  1.00  0.00           H  
HETATM   64  H10 UNL     1       8.616  -0.544  -3.291  1.00  0.00           H  
HETATM   65  H11 UNL     1       6.828  -1.603  -1.948  1.00  0.00           H  
HETATM   66  H12 UNL     1       8.434  -2.236  -1.492  1.00  0.00           H  
HETATM   67  H13 UNL     1       8.072  -1.540   0.680  1.00  0.00           H  
HETATM   68  H14 UNL     1       7.639   0.528   2.260  1.00  0.00           H  
HETATM   69  H15 UNL     1       6.145  -0.481   2.240  1.00  0.00           H  
HETATM   70  H16 UNL     1       6.247   2.470   1.526  1.00  0.00           H  
HETATM   71  H17 UNL     1       5.723   1.818   3.107  1.00  0.00           H  
HETATM   72  H18 UNL     1       4.234   0.489   1.032  1.00  0.00           H  
HETATM   73  H19 UNL     1       2.081   2.076  -0.007  1.00  0.00           H  
HETATM   74  H20 UNL     1       1.474   3.659   2.262  1.00  0.00           H  
HETATM   75  H21 UNL     1       1.540   0.343   3.650  1.00  0.00           H  
HETATM   76  H22 UNL     1       0.149   1.470   3.541  1.00  0.00           H  
HETATM   77  H23 UNL     1       1.814   2.106   3.543  1.00  0.00           H  
HETATM   78  H24 UNL     1       0.831  -1.008   1.256  1.00  0.00           H  
HETATM   79  H25 UNL     1       2.419  -0.659   2.061  1.00  0.00           H  
HETATM   80  H26 UNL     1       2.136  -0.329   0.279  1.00  0.00           H  
HETATM   81  H27 UNL     1      -0.608   2.188   1.536  1.00  0.00           H  
HETATM   82  H28 UNL     1      -0.768   0.405   1.577  1.00  0.00           H  
HETATM   83  H29 UNL     1      -2.680   2.230  -2.560  1.00  0.00           H  
HETATM   84  H30 UNL     1      -2.769  -0.440  -3.431  1.00  0.00           H  
HETATM   85  H31 UNL     1      -5.854  -1.223  -2.677  1.00  0.00           H  
HETATM   86  H32 UNL     1      -5.674   0.544  -2.463  1.00  0.00           H  
HETATM   87  H33 UNL     1      -8.003  -0.050  -2.625  1.00  0.00           H  
HETATM   88  H34 UNL     1      -9.782  -0.565  -1.681  1.00  0.00           H  
HETATM   89  H35 UNL     1     -11.407  -0.462   1.071  1.00  0.00           H  
HETATM   90  H36 UNL     1     -11.533  -6.094   2.975  1.00  0.00           H  
HETATM   91  H37 UNL     1     -12.932  -5.431   2.104  1.00  0.00           H  
HETATM   92  H38 UNL     1      -8.509  -5.958  -0.770  1.00  0.00           H  
HETATM   93  H39 UNL     1      -8.793   0.210   1.108  1.00  0.00           H  
HETATM   94  H40 UNL     1      -9.840   1.885  -0.980  1.00  0.00           H  
HETATM   95  H41 UNL     1      -6.814   0.819   0.004  1.00  0.00           H  
HETATM   96  H42 UNL     1      -5.088   4.057  -2.312  1.00  0.00           H  
HETATM   97  H43 UNL     1      -8.291   4.496  -0.390  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    4   58
CONECT    3   59   60
CONECT    4    5   61   62
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   63   64
CONECT    9   10   65   66
CONECT   10   11   67
CONECT   11   12   12   13
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   72
CONECT   16   17   17   18
CONECT   18   19   20   73
CONECT   19   74
CONECT   20   21   22   23
CONECT   21   75   76   77
CONECT   22   78   79   80
CONECT   23   24   81   82
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   83
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   84
CONECT   32   33
CONECT   33   34   85   86
CONECT   34   35   49   87
CONECT   35   36
CONECT   36   37   47   88
CONECT   37   38   46
CONECT   38   39   39   89
CONECT   39   40
CONECT   40   41   41   46
CONECT   41   42   43
CONECT   42   90   91
CONECT   43   44   44
CONECT   44   45   92
CONECT   45   46   46
CONECT   47   48   49   93
CONECT   48   94
CONECT   49   50   95
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53   96
CONECT   54   97
END

HMDB0012248
     RDKit          3D
L-3-Aminobutyryl-CoA
 97 99  0  0  0  0  0  0  0  0999 V2000
   12.6489    1.2347   -1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8611    0.1450   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2659    0.1450   -0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5484   -1.1845   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1502   -1.1990   -1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7524   -2.2248   -2.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536    0.1930   -1.5460 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4210   -0.2216   -2.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   -1.3388   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002   -0.9803   -0.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    0.1119    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190    0.7944   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    0.4078    1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570    1.6046    2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    1.3927    1.4997 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    2.3574    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165    3.4421    2.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    2.2125    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    3.3937    1.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    1.0835    1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    1.2946    3.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -0.2841    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.2427    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    1.1771   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    1.3628   -0.7260 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3760    2.5854   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    1.6025   -2.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    0.0181   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146   -0.6752   -1.3458 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2912   -2.1384   -1.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    0.0207   -2.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408   -0.5469   -0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0049   -0.3886   -1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4690   -0.2585   -1.6924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0244   -1.3507   -1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3022   -0.8599   -0.7386 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0535   -1.7906    0.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0591   -1.4820    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5453   -2.5959    1.4743 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8678   -3.6385    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9550   -4.9908    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8991   -5.5388    2.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0987   -5.7977    0.6154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1873   -5.2788   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1020   -3.9728   -0.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9265   -3.1267    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9689    0.3971    0.0281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9846    1.3208   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6902    0.8414   -0.6536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8417    2.0224   -1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6075    3.1280   -1.0086 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5281    2.5356   -0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9043    3.5469   -2.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3047    4.4903   -0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2617    0.8512   -2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    1.9465   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6009    1.7736   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2173    0.2882    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3773    1.0100    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3798   -0.6636    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7247   -2.0385   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1934   -1.2520   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702    0.6751   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6162   -0.5439   -3.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275   -1.6034   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4335   -2.2356   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718   -1.5402    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393    0.5281    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451   -0.4808    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    2.4696    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    1.8179    3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    0.4889    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    2.0758   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    3.6593    2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.3426    3.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    1.4702    3.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    2.1056    3.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -1.0077    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189   -0.6589    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -0.3295    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    2.1882    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    0.4047    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    2.2295   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -0.4402   -3.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543   -1.2231   -2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6735    0.5436   -2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0031   -0.0496   -2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7823   -0.5649   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4067   -0.4617    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5329   -6.0939    2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9323   -5.4310    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5092   -5.9582   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7932    0.2095    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8399    1.8853   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137    0.8192    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882    4.0574   -2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2908    4.4965   -0.3900 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 18 73  1  0
 19 74  1  0
 21 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 27 83  1  0
 31 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  6
 36 88  1  6
 38 89  1  0
 42 90  1  0
 42 91  1  0
 44 92  1  0
 47 93  1  1
 48 94  1  0
 49 95  1  1
 53 96  1  0
 54 97  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Aminobutyryl-CoA	HMDB
3-Aminobutyryl-coenzyme A	HMDB
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)-N-[2-({2-[(3-aminobutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidate	Generator
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)-N-[2-({2-[(3-aminobutanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidate	Generator
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)-N-[2-({2-[(3-aminobutanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid	Generator

Chemical Formula

C₂₅H₄₃N₈O₁₇P₃S

Average Molecular Weight

852.639

Monoisotopic Molecular Weight

852.167972216

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(3-aminobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-2-({[(3-{[2-({2-[(3-aminobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(N)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13?,14-,18-,19-,20?,24-/m1/s1

InChI Key

CCSDHAPTHIKZLY-LRJFFYKASA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0012248)
Cell membrane (HMDB: HMDB0012248)

Biofluid or Excreta

Urine (HMDB: HMDB0012248)

Cellular substructure

Extracellular (HMDB: HMDB0012248)
Membrane (HMDB: HMDB0012248)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012248)

Source

Endogenous

Endogenous (HMDB: HMDB0012248)

Animal

Animal (HMDB: HMDB0012248)

Exogenous

Food

Food (HMDB: HMDB0012248)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0012248)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0012248)

Cellular process

Cell signaling (HMDB: HMDB0012248)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0012248)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0012248)

Nutrient

Nutrient (HMDB: HMDB0012248)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012248)

Emulsifier (HMDB: HMDB0012248)

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	4.31 g/L	ALOGPS
logP	-0.83	ALOGPS
logP	-8.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	9.56	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	389.65 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	184.69 m³·mol⁻¹	ChemAxon
Polarizability	76.02 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]+	180.601	30932474
DeepCCS	[M-H]-	178.768	30932474
DeepCCS	[M-2H]-	212.791	30932474
DeepCCS	[M+Na]+	187.488	30932474
AllCCS	[M+H]+	258.1	32859911
AllCCS	[M+H-H2O]+	258.6	32859911
AllCCS	[M+NH4]+	257.7	32859911
AllCCS	[M+Na]+	257.5	32859911
AllCCS	[M-H]-	256.1	32859911
AllCCS	[M+Na-2H]-	260.3	32859911
AllCCS	[M+HCOO]-	264.9	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Aminobutyryl-CoA 10V, Positive-QTOF	splash10-000i-1912000130-0509e4f65cf7e4925a99	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Aminobutyryl-CoA 20V, Positive-QTOF	splash10-000i-1913000000-c2009f352bc53676b17b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Aminobutyryl-CoA 40V, Positive-QTOF	splash10-000i-1911000000-7e2d2960bea39b2d07e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Aminobutyryl-CoA 10V, Negative-QTOF	splash10-001i-8920140560-ab6b7213010352e4fdb2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Aminobutyryl-CoA 20V, Negative-QTOF	splash10-001i-5910010010-51bf38361591690cfae3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Aminobutyryl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-cdf959291b161d608a7c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Aminobutyryl-CoA 10V, Positive-QTOF	splash10-0udi-0000000090-2d112910ef98a61c473f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Aminobutyryl-CoA 20V, Positive-QTOF	splash10-000i-1911001280-4b84ed2647dce47f0a66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Aminobutyryl-CoA 40V, Positive-QTOF	splash10-0002-0129000000-76d643a321e35fda9764	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Aminobutyryl-CoA 10V, Negative-QTOF	splash10-0udi-0000000190-4edaf8875d302ca9c457	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Aminobutyryl-CoA 20V, Negative-QTOF	splash10-00lr-9300103550-2e59382dabaea8e9b1aa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-3-Aminobutyryl-CoA 40V, Negative-QTOF	splash10-0fbd-5001401910-83461b7dc850ce2c9135	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB028890

KNApSAcK ID

Not Available

Chemspider ID

389464

KEGG Compound ID

C05117

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440564

PDB ID

Not Available

ChEBI ID

15512

Food Biomarker Ontology

Not Available

VMH ID

3ABUTCOA

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.

Showing metabocard for L-3-Aminobutyryl-CoA (HMDB0012248)

MOL for HMDB0012248 (L-3-Aminobutyryl-CoA)

3D MOL for HMDB0012248 (L-3-Aminobutyryl-CoA)

3D SDF for HMDB0012248 (L-3-Aminobutyryl-CoA)

3D-SDF for HMDB0012248 (L-3-Aminobutyryl-CoA)

PDB for HMDB0012248 (L-3-Aminobutyryl-CoA)

3D PDB for HMDB0012248 (L-3-Aminobutyryl-CoA)

SMILES for HMDB0012248 (L-3-Aminobutyryl-CoA)

INCHI for HMDB0012248 (L-3-Aminobutyryl-CoA)

Structure for HMDB0012248 (L-3-Aminobutyryl-CoA)

3D Structure for HMDB0012248 (L-3-Aminobutyryl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra