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

2017-03-21 06:08:53 UTC

Update Date

2022-03-07 03:17:53 UTC

HMDB ID

HMDB0062373

Secondary Accession Numbers

HMDB62373

Metabolite Identification

Common Name

3-oxo-octanoyl-CoA

Description

3-oxo-octanoyl-CoA is classified as a member of the Long-chain 3-oxoacyl CoAs. Long-chain 3-oxoacyl CoAs are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms. 3-oxo-octanoyl-CoA is considered to be slightly soluble (in water) and acidic. 3-oxo-octanoyl-CoA is a fatty ester lipid molecule

Structure

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


  Mrv1652303211707082D          

 71 73  0  0  1  0            999 V2000
    8.1723   -3.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -4.0618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4579   -3.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -2.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013   -4.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3158   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0302   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7447   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7447   -2.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4592   -4.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1736   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8881   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6026   -3.6493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3171   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3171   -4.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0315   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7460   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7460   -4.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4605   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1749   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8894   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6039   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3184   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0328   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7473   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4618   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1762   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8907   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6052   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3196   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0341   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -5.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.9493    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6329   -6.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829   -6.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -7.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434   -8.1868    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -7.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1559   -8.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -8.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -9.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -9.8368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2713   -9.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282  -10.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213  -10.8288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5974  -10.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857  -11.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982  -12.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462  -12.9101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925  -12.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388  -12.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526  -13.7305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714  -12.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576  -11.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113  -11.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787  -11.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088  -10.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -9.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883  -10.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -9.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7323  -10.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -8.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -8.1422    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544   -8.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503   -7.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -7.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 52 61  1  0  0  0  0
 55 61  1  0  0  0  0
 50 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 47 65  1  0  0  0  0
 65 66  1  6  0  0  0
 65 67  1  6  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  2  0  0  0  0
M  END

HMDB0062373
     RDKit          3D
3-oxo-octanoyl-CoA
130132  0  0  0  0  0  0  0  0999 V2000
   17.0574    3.0165   -3.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5981    1.9234   -2.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4723    1.4119   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0242    0.3159   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9590   -0.2136    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8066   -0.7601   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7358   -1.3367    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2099   -0.2815    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616   -0.8865    2.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908   -1.4471    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3353   -0.3627    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1748   -0.9276   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407   -1.5291    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466   -2.0662    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -3.0345   -0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404   -1.3379    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013   -2.0311    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -3.2290    1.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188   -1.1115    2.8167 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    0.6608    2.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    1.2630    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    0.8009    0.3589 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    0.2278   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -0.1328   -1.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.0977    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    0.6481   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    0.4561   -0.4303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.6650   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -1.8092   -0.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -0.7211   -0.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9640   -1.2923   -1.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456    0.6779    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268    1.4872   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    1.2713    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386    0.6541    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8862    0.1219   -0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5282    0.0902   -0.2980 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.9919    1.5089   -0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8097   -0.8781    1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4108   -0.5313   -1.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6705   -2.1818   -1.4961 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.9033   -2.8332   -0.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1605   -2.8789   -2.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3351   -2.4157   -1.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8222   -1.6441   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3056   -1.8420   -0.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.6878   -1.0460    1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8888   -0.4361    0.7020 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.1913    0.6838    1.5346 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2852    0.6273    2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5765    1.8391    3.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6716    2.6841    2.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9514    4.0512    2.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2036    4.7982    3.4978 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9663    4.5990    1.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7320    3.8943   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4659    2.5802    0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4345    1.9769    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6473   -0.0664   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5792    0.8324   -0.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0985   -1.4108   -1.2509 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3281   -1.2642   -2.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0259   -2.2163   -3.6152 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.4326   -1.8958   -4.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7859   -3.8557   -3.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6929   -1.9645   -3.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0100    2.8505   -3.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1020    3.9607   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6695    3.1214   -4.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9294    1.0544   -2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4283    2.2646   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1667    2.2658   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6679    1.0934   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9181    0.6741    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3579   -0.5510   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3896   -1.0129    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6164    0.6499    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1119   -1.5380   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212    0.1037   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1583   -2.1809    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9247   -1.7144   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317    0.0709    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7831    0.5903    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5607   -1.6800    2.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7484   -0.0785    3.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2935   -2.2836    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603   -1.7760    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806    0.0113   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0236    0.4877    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6097   -1.6711   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7372   -0.1214   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939   -2.3834    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8452   -0.7670    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -1.3542   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904   -0.2934    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368    1.0390    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    1.0945    3.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370    2.3909    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    1.2271    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.0831   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -1.2052    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    0.1520    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150    1.7320   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040    0.3593   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   -2.3892   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -1.3560    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244   -2.2634   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    2.2276   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532    2.0109   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    0.8207   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    1.5974    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    0.5138    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    2.1736    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569    1.7008    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345    0.0281    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0078   -0.3372    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258   -2.2309   -3.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2901   -1.9714    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5567   -0.5911   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5294   -2.8911    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6739   -1.2229    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1451   -0.2695    3.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7482    5.7404    3.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8167    4.4231    4.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7621    4.4250   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5532    0.2328   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1965    0.6629   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9689   -2.0796   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7453   -3.8965   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9324   -1.0266   -3.7791 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 48 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 63 66  1  0
 61 46  1  0
 58 49  1  0
 58 52  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  2 70  1  0
  2 71  1  0
  3 72  1  0
  3 73  1  0
  4 74  1  0
  4 75  1  0
  5 76  1  0
  5 77  1  0
  6 78  1  0
  6 79  1  0
  7 80  1  0
  7 81  1  0
  8 82  1  0
  8 83  1  0
  9 84  1  0
  9 85  1  0
 10 86  1  0
 10 87  1  0
 11 88  1  0
 11 89  1  0
 12 90  1  0
 12 91  1  0
 13 92  1  0
 13 93  1  0
 16 94  1  0
 16 95  1  0
 20 96  1  0
 20 97  1  0
 21 98  1  0
 21 99  1  0
 24100  1  0
 25101  1  0
 25102  1  0
 26103  1  0
 26104  1  0
 29105  1  0
 30106  1  1
 31107  1  0
 33108  1  0
 33109  1  0
 33110  1  0
 34111  1  0
 34112  1  0
 34113  1  0
 35114  1  0
 35115  1  0
 39116  1  0
 43117  1  0
 45118  1  0
 45119  1  0
 46120  1  1
 48121  1  6
 50122  1  0
 54123  1  0
 54124  1  0
 56125  1  0
 59126  1  0
 60127  1  0
 61128  1  6
 65129  1  0
 66130  1  0
M  END


  Mrv1652303211707082D          

 71 73  0  0  1  0            999 V2000
    8.1723   -3.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -4.0618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4579   -3.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -2.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013   -4.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3158   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0302   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7447   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7447   -2.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4592   -4.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1736   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8881   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6026   -3.6493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3171   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3171   -4.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0315   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7460   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7460   -4.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4605   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1749   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8894   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6039   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3184   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0328   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7473   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4618   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1762   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8907   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6052   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3196   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0341   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -5.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.9493    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6329   -6.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829   -6.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -7.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434   -8.1868    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -7.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1559   -8.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -8.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -9.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -9.8368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2713   -9.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282  -10.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213  -10.8288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5974  -10.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857  -11.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982  -12.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462  -12.9101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925  -12.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388  -12.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526  -13.7305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714  -12.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576  -11.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113  -11.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787  -11.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088  -10.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -9.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883  -10.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -9.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7323  -10.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -8.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -8.1422    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544   -8.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503   -7.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -7.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 52 61  1  0  0  0  0
 55 61  1  0  0  0  0
 50 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 47 65  1  0  0  0  0
 65 66  1  6  0  0  0
 65 67  1  6  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062373

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCCCCCCCCCCCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30?,31+,32+,36-/m1/s1

> <INCHI_KEY>
NQMPLXPCRJOSHL-SYYORBFYSA-N

> <FORMULA>
C37H64N7O18P3S

> <MOLECULAR_WEIGHT>
1019.93

> <EXACT_MASS>
1019.324140417

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
99.24174792221956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.5656883644965223

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8916023327650753

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8196398769992648

> <JCHEM_PKA_STRONGEST_BASIC>
4.15801343698232

> <JCHEM_POLAR_SURFACE_AREA>
387.67999999999995

> <JCHEM_REFRACTIVITY>
238.3845000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062373
     RDKit          3D
3-oxo-octanoyl-CoA
130132  0  0  0  0  0  0  0  0999 V2000
   17.0574    3.0165   -3.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5981    1.9234   -2.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4723    1.4119   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0242    0.3159   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9590   -0.2136    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8066   -0.7601   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7358   -1.3367    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2099   -0.2815    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616   -0.8865    2.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908   -1.4471    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3353   -0.3627    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1748   -0.9276   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407   -1.5291    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466   -2.0662    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -3.0345   -0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404   -1.3379    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013   -2.0311    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -3.2290    1.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188   -1.1115    2.8167 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    0.6608    2.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    1.2630    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    0.8009    0.3589 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    0.2278   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -0.1328   -1.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.0977    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    0.6481   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    0.4561   -0.4303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.6650   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -1.8092   -0.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -0.7211   -0.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9640   -1.2923   -1.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456    0.6779    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268    1.4872   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    1.2713    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386    0.6541    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8862    0.1219   -0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5282    0.0902   -0.2980 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.9919    1.5089   -0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8097   -0.8781    1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4108   -0.5313   -1.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6705   -2.1818   -1.4961 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.9033   -2.8332   -0.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1605   -2.8789   -2.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3351   -2.4157   -1.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8222   -1.6441   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3056   -1.8420   -0.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.6878   -1.0460    1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8888   -0.4361    0.7020 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.1913    0.6838    1.5346 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2852    0.6273    2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5765    1.8391    3.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6716    2.6841    2.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9514    4.0512    2.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2036    4.7982    3.4978 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9663    4.5990    1.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7320    3.8943   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4659    2.5802    0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4345    1.9769    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6473   -0.0664   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5792    0.8324   -0.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0985   -1.4108   -1.2509 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3281   -1.2642   -2.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0259   -2.2163   -3.6152 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.4326   -1.8958   -4.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7859   -3.8557   -3.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6929   -1.9645   -3.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0100    2.8505   -3.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1020    3.9607   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6695    3.1214   -4.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9294    1.0544   -2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4283    2.2646   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1667    2.2658   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6679    1.0934   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9181    0.6741    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3579   -0.5510   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3896   -1.0129    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6164    0.6499    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1119   -1.5380   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212    0.1037   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1583   -2.1809    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9247   -1.7144   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317    0.0709    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7831    0.5903    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5607   -1.6800    2.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7484   -0.0785    3.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2935   -2.2836    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603   -1.7760    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806    0.0113   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0236    0.4877    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6097   -1.6711   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7372   -0.1214   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939   -2.3834    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8452   -0.7670    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -1.3542   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904   -0.2934    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368    1.0390    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    1.0945    3.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370    2.3909    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    1.2271    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.0831   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -1.2052    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    0.1520    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150    1.7320   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040    0.3593   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   -2.3892   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -1.3560    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244   -2.2634   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    2.2276   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532    2.0109   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    0.8207   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    1.5974    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    0.5138    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    2.1736    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569    1.7008    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345    0.0281    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0078   -0.3372    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258   -2.2309   -3.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2901   -1.9714    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5567   -0.5911   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5294   -2.8911    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6739   -1.2229    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1451   -0.2695    3.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7482    5.7404    3.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8167    4.4231    4.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7621    4.4250   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5532    0.2328   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1965    0.6629   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9689   -2.0796   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7453   -3.8965   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9324   -1.0266   -3.7791 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 48 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 63 66  1  0
 61 46  1  0
 58 49  1  0
 58 52  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  2 70  1  0
  2 71  1  0
  3 72  1  0
  3 73  1  0
  4 74  1  0
  4 75  1  0
  5 76  1  0
  5 77  1  0
  6 78  1  0
  6 79  1  0
  7 80  1  0
  7 81  1  0
  8 82  1  0
  8 83  1  0
  9 84  1  0
  9 85  1  0
 10 86  1  0
 10 87  1  0
 11 88  1  0
 11 89  1  0
 12 90  1  0
 12 91  1  0
 13 92  1  0
 13 93  1  0
 16 94  1  0
 16 95  1  0
 20 96  1  0
 20 97  1  0
 21 98  1  0
 21 99  1  0
 24100  1  0
 25101  1  0
 25102  1  0
 26103  1  0
 26104  1  0
 29105  1  0
 30106  1  1
 31107  1  0
 33108  1  0
 33109  1  0
 33110  1  0
 34111  1  0
 34112  1  0
 34113  1  0
 35114  1  0
 35115  1  0
 39116  1  0
 43117  1  0
 45118  1  0
 45119  1  0
 46120  1  1
 48121  1  6
 50122  1  0
 54123  1  0
 54124  1  0
 56125  1  0
 59126  1  0
 60127  1  0
 61128  1  6
 65129  1  0
 66130  1  0
M  END

HEADER    PROTEIN                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-17         0                                  
HETATM    1  H   UNK     0      15.255  -6.042   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      15.255  -7.582   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.921  -6.812   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      16.589  -6.812   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.589  -5.272   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      17.922  -7.582   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      19.256  -6.812   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.590  -7.582   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.923  -6.812   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      21.923  -5.272   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      23.257  -7.582   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      24.591  -6.812   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.924  -7.582   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      27.258  -6.812   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      28.592  -7.582   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      28.592  -9.122   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      29.926  -6.812   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.259  -7.582   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      31.259  -9.122   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      32.593  -6.812   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.927  -7.582   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.260  -6.812   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.594  -7.582   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.928  -6.812   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.261  -7.582   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.595  -6.812   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.929  -7.582   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      43.262  -6.812   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      44.596  -7.582   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      45.930  -6.812   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      47.263  -7.582   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      48.597  -6.812   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.255  -9.122   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.715  -9.122   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.795  -9.122   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.255 -10.662   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.921 -11.432   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0      13.921 -12.972   0.000  0.00  0.00           P+0
HETATM   39  O   UNK     0      12.381 -12.972   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      15.461 -12.972   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.921 -14.512   0.000  0.00  0.00           O+0
HETATM   42  P   UNK     0      12.588 -15.282   0.000  0.00  0.00           P+0
HETATM   43  O   UNK     0      11.818 -13.948   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.358 -16.616   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      11.254 -16.052   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.254 -17.592   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.920 -18.362   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0       9.840 -16.824   0.000  0.00  0.00           H+0
HETATM   49  O   UNK     0       9.759 -19.894   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.253 -20.214   0.000  0.00  0.00           C+0
HETATM   51  H   UNK     0       6.715 -20.294   0.000  0.00  0.00           H+0
HETATM   52  N   UNK     0       7.627 -21.621   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       8.397 -22.954   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       7.366 -24.099   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       5.959 -23.472   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.552 -24.099   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       4.391 -25.630   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       3.307 -23.194   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       3.468 -21.662   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       4.874 -21.036   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       6.120 -21.941   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.483 -18.880   0.000  0.00  0.00           C+0
HETATM   63  H   UNK     0       6.931 -17.442   0.000  0.00  0.00           H+0
HETATM   64  O   UNK     0       5.951 -18.719   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       8.513 -17.736   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0       8.834 -19.242   0.000  0.00  0.00           H+0
HETATM   67  O   UNK     0       8.193 -16.229   0.000  0.00  0.00           O+0
HETATM   68  P   UNK     0       9.338 -15.199   0.000  0.00  0.00           P+0
HETATM   69  O   UNK     0      10.368 -16.343   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       8.307 -14.054   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      10.482 -14.168   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   33                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33    2   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49   65                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52   62                                             
CONECT   51   50                                                            
CONECT   52   50   53   61                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   61                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   52   55                                                  
CONECT   62   50   63   64   65                                             
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   62   47   66   67                                             
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   70   71                                             
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   68                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END

COMPND    HMDB0062373
HETATM    1  C1  UNL     1      17.057   3.017  -3.105  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.598   1.923  -2.232  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.472   1.412  -1.345  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.024   0.316  -0.480  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.959  -0.214   0.438  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.807  -0.760  -0.359  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.736  -1.337   0.553  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.210  -0.282   1.469  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.162  -0.887   2.360  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.991  -1.447   1.561  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.335  -0.363   0.759  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.175  -0.928  -0.019  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.141  -1.529   0.874  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.947  -2.066   0.165  1.00  0.00           C  
HETATM   15  O1  UNL     1       6.953  -3.035  -0.564  1.00  0.00           O  
HETATM   16  C15 UNL     1       5.640  -1.338   0.380  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.901  -2.031   1.475  1.00  0.00           C  
HETATM   18  O2  UNL     1       4.781  -3.229   1.432  1.00  0.00           O  
HETATM   19  S1  UNL     1       4.219  -1.111   2.817  1.00  0.00           S  
HETATM   20  C17 UNL     1       4.310   0.661   2.662  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.343   1.263   1.693  1.00  0.00           C  
HETATM   22  N1  UNL     1       3.386   0.801   0.359  1.00  0.00           N  
HETATM   23  C19 UNL     1       2.461   0.228  -0.311  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.775  -0.133  -1.636  1.00  0.00           O  
HETATM   25  C20 UNL     1       1.099  -0.098   0.146  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.140   0.648  -0.755  1.00  0.00           C  
HETATM   27  N2  UNL     1      -1.221   0.456  -0.430  1.00  0.00           N  
HETATM   28  C22 UNL     1      -1.810  -0.665  -0.445  1.00  0.00           C  
HETATM   29  O4  UNL     1      -1.136  -1.809  -0.792  1.00  0.00           O  
HETATM   30  C23 UNL     1      -3.263  -0.721  -0.076  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.964  -1.292  -1.144  1.00  0.00           O  
HETATM   32  C24 UNL     1      -3.746   0.678   0.198  1.00  0.00           C  
HETATM   33  C25 UNL     1      -3.527   1.487  -1.073  1.00  0.00           C  
HETATM   34  C26 UNL     1      -2.937   1.271   1.321  1.00  0.00           C  
HETATM   35  C27 UNL     1      -5.239   0.654   0.529  1.00  0.00           C  
HETATM   36  O6  UNL     1      -5.886   0.122  -0.590  1.00  0.00           O  
HETATM   37  P1  UNL     1      -7.528   0.090  -0.298  1.00  0.00           P  
HETATM   38  O7  UNL     1      -7.992   1.509  -0.064  1.00  0.00           O  
HETATM   39  O8  UNL     1      -7.810  -0.878   1.060  1.00  0.00           O  
HETATM   40  O9  UNL     1      -8.411  -0.531  -1.585  1.00  0.00           O  
HETATM   41  P2  UNL     1      -8.671  -2.182  -1.496  1.00  0.00           P  
HETATM   42  O10 UNL     1      -7.903  -2.833  -0.368  1.00  0.00           O  
HETATM   43  O11 UNL     1      -8.160  -2.879  -2.953  1.00  0.00           O  
HETATM   44  O12 UNL     1     -10.335  -2.416  -1.290  1.00  0.00           O  
HETATM   45  C28 UNL     1     -10.822  -1.644  -0.234  1.00  0.00           C  
HETATM   46  C29 UNL     1     -12.306  -1.842  -0.035  1.00  0.00           C  
HETATM   47  O13 UNL     1     -12.688  -1.046   1.025  1.00  0.00           O  
HETATM   48  C30 UNL     1     -13.889  -0.436   0.702  1.00  0.00           C  
HETATM   49  N3  UNL     1     -14.191   0.684   1.535  1.00  0.00           N  
HETATM   50  C31 UNL     1     -14.285   0.627   2.873  1.00  0.00           C  
HETATM   51  N4  UNL     1     -14.577   1.839   3.373  1.00  0.00           N  
HETATM   52  C32 UNL     1     -14.672   2.684   2.353  1.00  0.00           C  
HETATM   53  C33 UNL     1     -14.951   4.051   2.316  1.00  0.00           C  
HETATM   54  N5  UNL     1     -15.204   4.798   3.498  1.00  0.00           N  
HETATM   55  N6  UNL     1     -14.966   4.599   1.082  1.00  0.00           N  
HETATM   56  C34 UNL     1     -14.732   3.894  -0.037  1.00  0.00           C  
HETATM   57  N7  UNL     1     -14.466   2.580   0.028  1.00  0.00           N  
HETATM   58  C35 UNL     1     -14.435   1.977   1.206  1.00  0.00           C  
HETATM   59  C36 UNL     1     -13.647  -0.066  -0.741  1.00  0.00           C  
HETATM   60  O14 UNL     1     -12.579   0.832  -0.893  1.00  0.00           O  
HETATM   61  C37 UNL     1     -13.099  -1.411  -1.251  1.00  0.00           C  
HETATM   62  O15 UNL     1     -12.328  -1.264  -2.378  1.00  0.00           O  
HETATM   63  P3  UNL     1     -13.026  -2.216  -3.615  1.00  0.00           P  
HETATM   64  O16 UNL     1     -12.433  -1.896  -4.964  1.00  0.00           O  
HETATM   65  O17 UNL     1     -12.786  -3.856  -3.227  1.00  0.00           O  
HETATM   66  O18 UNL     1     -14.693  -1.964  -3.686  1.00  0.00           O  
HETATM   67  H1  UNL     1      16.010   2.851  -3.435  1.00  0.00           H  
HETATM   68  H2  UNL     1      17.102   3.961  -2.541  1.00  0.00           H  
HETATM   69  H3  UNL     1      17.669   3.121  -4.022  1.00  0.00           H  
HETATM   70  H4  UNL     1      17.929   1.054  -2.868  1.00  0.00           H  
HETATM   71  H5  UNL     1      18.428   2.265  -1.596  1.00  0.00           H  
HETATM   72  H6  UNL     1      16.167   2.266  -0.707  1.00  0.00           H  
HETATM   73  H7  UNL     1      15.668   1.093  -2.016  1.00  0.00           H  
HETATM   74  H8  UNL     1      17.918   0.674   0.075  1.00  0.00           H  
HETATM   75  H9  UNL     1      17.358  -0.551  -1.119  1.00  0.00           H  
HETATM   76  H10 UNL     1      16.390  -1.013   1.083  1.00  0.00           H  
HETATM   77  H11 UNL     1      15.616   0.650   1.054  1.00  0.00           H  
HETATM   78  H12 UNL     1      15.112  -1.538  -1.063  1.00  0.00           H  
HETATM   79  H13 UNL     1      14.321   0.104  -0.905  1.00  0.00           H  
HETATM   80  H14 UNL     1      14.158  -2.181   1.104  1.00  0.00           H  
HETATM   81  H15 UNL     1      12.925  -1.714  -0.131  1.00  0.00           H  
HETATM   82  H16 UNL     1      14.032   0.071   2.145  1.00  0.00           H  
HETATM   83  H17 UNL     1      12.783   0.590   0.946  1.00  0.00           H  
HETATM   84  H18 UNL     1      12.561  -1.680   2.989  1.00  0.00           H  
HETATM   85  H19 UNL     1      11.748  -0.079   3.008  1.00  0.00           H  
HETATM   86  H20 UNL     1      11.294  -2.284   0.935  1.00  0.00           H  
HETATM   87  H21 UNL     1      10.260  -1.776   2.353  1.00  0.00           H  
HETATM   88  H22 UNL     1      11.081   0.011  -0.004  1.00  0.00           H  
HETATM   89  H23 UNL     1      10.024   0.488   1.404  1.00  0.00           H  
HETATM   90  H24 UNL     1       9.610  -1.671  -0.743  1.00  0.00           H  
HETATM   91  H25 UNL     1       8.737  -0.121  -0.672  1.00  0.00           H  
HETATM   92  H26 UNL     1       8.594  -2.383   1.458  1.00  0.00           H  
HETATM   93  H27 UNL     1       7.845  -0.767   1.610  1.00  0.00           H  
HETATM   94  H28 UNL     1       5.029  -1.354  -0.567  1.00  0.00           H  
HETATM   95  H29 UNL     1       5.890  -0.293   0.609  1.00  0.00           H  
HETATM   96  H30 UNL     1       5.337   1.039   2.439  1.00  0.00           H  
HETATM   97  H31 UNL     1       4.079   1.095   3.678  1.00  0.00           H  
HETATM   98  H32 UNL     1       3.537   2.391   1.646  1.00  0.00           H  
HETATM   99  H33 UNL     1       2.297   1.227   2.093  1.00  0.00           H  
HETATM  100  H34 UNL     1       2.847  -1.083  -1.908  1.00  0.00           H  
HETATM  101  H35 UNL     1       0.968  -1.205   0.017  1.00  0.00           H  
HETATM  102  H36 UNL     1       0.918   0.152   1.193  1.00  0.00           H  
HETATM  103  H37 UNL     1       0.415   1.732  -0.709  1.00  0.00           H  
HETATM  104  H38 UNL     1       0.304   0.359  -1.831  1.00  0.00           H  
HETATM  105  H39 UNL     1      -1.371  -2.389  -1.601  1.00  0.00           H  
HETATM  106  H40 UNL     1      -3.443  -1.356   0.817  1.00  0.00           H  
HETATM  107  H41 UNL     1      -4.124  -2.263  -0.940  1.00  0.00           H  
HETATM  108  H42 UNL     1      -2.729   2.228  -0.960  1.00  0.00           H  
HETATM  109  H43 UNL     1      -4.453   2.011  -1.373  1.00  0.00           H  
HETATM  110  H44 UNL     1      -3.257   0.821  -1.923  1.00  0.00           H  
HETATM  111  H45 UNL     1      -3.665   1.597   2.124  1.00  0.00           H  
HETATM  112  H46 UNL     1      -2.303   0.514   1.845  1.00  0.00           H  
HETATM  113  H47 UNL     1      -2.383   2.174   1.057  1.00  0.00           H  
HETATM  114  H48 UNL     1      -5.557   1.701   0.732  1.00  0.00           H  
HETATM  115  H49 UNL     1      -5.434   0.028   1.408  1.00  0.00           H  
HETATM  116  H50 UNL     1      -8.008  -0.337   1.870  1.00  0.00           H  
HETATM  117  H51 UNL     1      -7.626  -2.231  -3.484  1.00  0.00           H  
HETATM  118  H52 UNL     1     -10.290  -1.971   0.681  1.00  0.00           H  
HETATM  119  H53 UNL     1     -10.557  -0.591  -0.409  1.00  0.00           H  
HETATM  120  H54 UNL     1     -12.529  -2.891   0.225  1.00  0.00           H  
HETATM  121  H55 UNL     1     -14.674  -1.223   0.707  1.00  0.00           H  
HETATM  122  H56 UNL     1     -14.145  -0.270   3.473  1.00  0.00           H  
HETATM  123  H57 UNL     1     -14.748   5.740   3.597  1.00  0.00           H  
HETATM  124  H58 UNL     1     -15.817   4.423   4.232  1.00  0.00           H  
HETATM  125  H59 UNL     1     -14.762   4.425  -1.004  1.00  0.00           H  
HETATM  126  H60 UNL     1     -14.553   0.233  -1.292  1.00  0.00           H  
HETATM  127  H61 UNL     1     -12.196   0.663  -1.790  1.00  0.00           H  
HETATM  128  H62 UNL     1     -13.969  -2.080  -1.393  1.00  0.00           H  
HETATM  129  H63 UNL     1     -12.745  -3.897  -2.251  1.00  0.00           H  
HETATM  130  H64 UNL     1     -14.932  -1.027  -3.779  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7   78   79
CONECT    7    8   80   81
CONECT    8    9   82   83
CONECT    9   10   84   85
CONECT   10   11   86   87
CONECT   11   12   88   89
CONECT   12   13   90   91
CONECT   13   14   92   93
CONECT   14   15   15   16
CONECT   16   17   94   95
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   96   97
CONECT   21   22   98   99
CONECT   22   23   23
CONECT   23   24   25
CONECT   24  100
CONECT   25   26  101  102
CONECT   26   27  103  104
CONECT   27   28   28
CONECT   28   29   30
CONECT   29  105
CONECT   30   31   32  106
CONECT   31  107
CONECT   32   33   34   35
CONECT   33  108  109  110
CONECT   34  111  112  113
CONECT   35   36  114  115
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  116
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43  117
CONECT   44   45
CONECT   45   46  118  119
CONECT   46   47   61  120
CONECT   47   48
CONECT   48   49   59  121
CONECT   49   50   58
CONECT   50   51   51  122
CONECT   51   52
CONECT   52   53   53   58
CONECT   53   54   55
CONECT   54  123  124
CONECT   55   56   56
CONECT   56   57  125
CONECT   57   58   58
CONECT   59   60   61  126
CONECT   60  127
CONECT   61   62  128
CONECT   62   63
CONECT   63   64   64   65   66
CONECT   65  129
CONECT   66  130
END

HMDB0062373
     RDKit          3D
3-oxo-octanoyl-CoA
130132  0  0  0  0  0  0  0  0999 V2000
   17.0574    3.0165   -3.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5981    1.9234   -2.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4723    1.4119   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0242    0.3159   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9590   -0.2136    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8066   -0.7601   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7358   -1.3367    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2099   -0.2815    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616   -0.8865    2.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908   -1.4471    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3353   -0.3627    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1748   -0.9276   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407   -1.5291    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466   -2.0662    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -3.0345   -0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404   -1.3379    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013   -2.0311    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -3.2290    1.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188   -1.1115    2.8167 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    0.6608    2.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    1.2630    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    0.8009    0.3589 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    0.2278   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -0.1328   -1.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.0977    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    0.6481   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    0.4561   -0.4303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.6650   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -1.8092   -0.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -0.7211   -0.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9640   -1.2923   -1.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456    0.6779    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268    1.4872   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    1.2713    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386    0.6541    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8862    0.1219   -0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5282    0.0902   -0.2980 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.9919    1.5089   -0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8097   -0.8781    1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4108   -0.5313   -1.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6705   -2.1818   -1.4961 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.9033   -2.8332   -0.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1605   -2.8789   -2.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3351   -2.4157   -1.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8222   -1.6441   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3056   -1.8420   -0.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.6878   -1.0460    1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8888   -0.4361    0.7020 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.1913    0.6838    1.5346 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2852    0.6273    2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5765    1.8391    3.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6716    2.6841    2.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9514    4.0512    2.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2036    4.7982    3.4978 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9663    4.5990    1.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7320    3.8943   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4659    2.5802    0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4345    1.9769    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6473   -0.0664   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5792    0.8324   -0.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0985   -1.4108   -1.2509 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3281   -1.2642   -2.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0259   -2.2163   -3.6152 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.4326   -1.8958   -4.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7859   -3.8557   -3.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6929   -1.9645   -3.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0100    2.8505   -3.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1020    3.9607   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6695    3.1214   -4.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9294    1.0544   -2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4283    2.2646   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1667    2.2658   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6679    1.0934   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9181    0.6741    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3579   -0.5510   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3896   -1.0129    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6164    0.6499    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1119   -1.5380   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212    0.1037   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1583   -2.1809    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9247   -1.7144   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317    0.0709    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7831    0.5903    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5607   -1.6800    2.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7484   -0.0785    3.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2935   -2.2836    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603   -1.7760    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806    0.0113   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0236    0.4877    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6097   -1.6711   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7372   -0.1214   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939   -2.3834    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8452   -0.7670    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -1.3542   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904   -0.2934    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368    1.0390    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    1.0945    3.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370    2.3909    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    1.2271    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.0831   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -1.2052    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    0.1520    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150    1.7320   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040    0.3593   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   -2.3892   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -1.3560    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244   -2.2634   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    2.2276   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532    2.0109   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    0.8207   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    1.5974    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    0.5138    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    2.1736    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569    1.7008    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345    0.0281    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0078   -0.3372    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258   -2.2309   -3.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2901   -1.9714    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5567   -0.5911   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5294   -2.8911    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6739   -1.2229    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1451   -0.2695    3.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7482    5.7404    3.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8167    4.4231    4.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7621    4.4250   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5532    0.2328   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1965    0.6629   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9689   -2.0796   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7453   -3.8965   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9324   -1.0266   -3.7791 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 48 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 63 66  1  0
 61 46  1  0
 58 49  1  0
 58 52  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  2 70  1  0
  2 71  1  0
  3 72  1  0
  3 73  1  0
  4 74  1  0
  4 75  1  0
  5 76  1  0
  5 77  1  0
  6 78  1  0
  6 79  1  0
  7 80  1  0
  7 81  1  0
  8 82  1  0
  8 83  1  0
  9 84  1  0
  9 85  1  0
 10 86  1  0
 10 87  1  0
 11 88  1  0
 11 89  1  0
 12 90  1  0
 12 91  1  0
 13 92  1  0
 13 93  1  0
 16 94  1  0
 16 95  1  0
 20 96  1  0
 20 97  1  0
 21 98  1  0
 21 99  1  0
 24100  1  0
 25101  1  0
 25102  1  0
 26103  1  0
 26104  1  0
 29105  1  0
 30106  1  1
 31107  1  0
 33108  1  0
 33109  1  0
 33110  1  0
 34111  1  0
 34112  1  0
 34113  1  0
 35114  1  0
 35115  1  0
 39116  1  0
 43117  1  0
 45118  1  0
 45119  1  0
 46120  1  1
 48121  1  6
 50122  1  0
 54123  1  0
 54124  1  0
 56125  1  0
 59126  1  0
 60127  1  0
 61128  1  6
 65129  1  0
 66130  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₆₄N₇O₁₈P₃S

Average Molecular Weight

1019.93

Monoisotopic Molecular Weight

1019.324140417

IUPAC Name

(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

Traditional Name

(2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCCCCCCCCCCCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30?,31+,32+,36-/m1/s1

InChI Key

NQMPLXPCRJOSHL-SYYORBFYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2,3,4-saturated fatty 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
Ketone
Amino acid or derivatives
Secondary alcohol
Secondary carboxylic acid amide
Oxacycle
Sulfenyl compound
Carboxylic acid derivative
Azacycle
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Primary amine
Alcohol
Amine
Organosulfur compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

oxo-fatty acyl-CoA (CHEBI:212 )
unsaturated fatty acyl-CoA (CHEBI:212 )
branched-chain fatty acyl-CoA (CHEBI:212 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062373)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.01 g/l	ALOGPS
LogP	1.96	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.28	ALOGPS
logP	1.57	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	387.68 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	238.38 m³·mol⁻¹	ChemAxon
Polarizability	99.24 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]-	305.391	30932474
DeepCCS	[M+Na]+	280.103	30932474
AllCCS	[M+H]+	292.8	32859911
AllCCS	[M+H-H2O]+	293.5	32859911
AllCCS	[M+NH4]+	292.2	32859911
AllCCS	[M+Na]+	292.0	32859911
AllCCS	[M-H]-	299.1	32859911
AllCCS	[M+Na-2H]-	304.9	32859911
AllCCS	[M+HCOO]-	311.3	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 - 3-oxo-octanoyl-CoA 10V, Positive-QTOF	splash10-000i-4809010200-c5be55926a1610d24b8f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-octanoyl-CoA 20V, Positive-QTOF	splash10-002r-1918010000-f3ccd2f11e7d91512b6a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-octanoyl-CoA 40V, Positive-QTOF	splash10-000i-1904000000-631d4449ff7b15117b71	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-octanoyl-CoA 10V, Negative-QTOF	splash10-0fur-9671232400-5dda24df95b6a55d8bde	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-octanoyl-CoA 20V, Negative-QTOF	splash10-001i-5930201000-058b0ec4a4a644c25446	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-octanoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-e081d4fb7655aedadae5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-octanoyl-CoA 10V, Positive-QTOF	splash10-0fk9-9000000004-ab7006558eb86e389ebe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-octanoyl-CoA 20V, Positive-QTOF	splash10-0ar3-9000000024-b774be3426cf0e938573	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-octanoyl-CoA 40V, Positive-QTOF	splash10-03di-0102690100-8b2de5f19a1e7b1e9f6e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-octanoyl-CoA 10V, Negative-QTOF	splash10-014i-9000000000-dd47e915a9c9e4ff9c64	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-octanoyl-CoA 20V, Negative-QTOF	splash10-014i-9010002210-1901a856c72fc76fcaaf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-oxo-octanoyl-CoA 40V, Negative-QTOF	splash10-0ufr-9121401410-0afdd93cd0cba8aaa55d	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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061161

PDB ID

Not Available

ChEBI ID

Not Available

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.

Showing metabocard for 3-oxo-octanoyl-CoA (HMDB0062373)

MOL for HMDB0062373 (3-oxo-octanoyl-CoA)

3D MOL for HMDB0062373 (3-oxo-octanoyl-CoA)

3D SDF for HMDB0062373 (3-oxo-octanoyl-CoA)

3D-SDF for HMDB0062373 (3-oxo-octanoyl-CoA)

PDB for HMDB0062373 (3-oxo-octanoyl-CoA)

3D PDB for HMDB0062373 (3-oxo-octanoyl-CoA)

SMILES for HMDB0062373 (3-oxo-octanoyl-CoA)

INCHI for HMDB0062373 (3-oxo-octanoyl-CoA)

Structure for HMDB0062373 (3-oxo-octanoyl-CoA)

3D Structure for HMDB0062373 (3-oxo-octanoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra