Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Showing metabocard for Deoxycholoyl-CoA (HMDB0060236)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:11:38 UTC
Update Date2022-03-07 03:17:42 UTC
HMDB IDHMDB0060236
Secondary Accession Numbers
  • HMDB60236
Metabolite Identification
Common NameDeoxycholoyl-CoA
DescriptionPhosphodimethylethanolamine, also known as 2-dimethylaminoethyl phosphate or demanyl phosphate, belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine. Phosphodimethylethanolamine is a very strong basic compound (based on its pKa). The N,N-dimethyl derivative of ethanolamine phosphate.
Structure
Data?1563866033
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060236 (Deoxycholoyl-CoA)


  Mrv0541 05091314112D          

 75 81  0  0  0  0            999 V2000
    0.7294   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8290    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977   -0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8086    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459   -0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7601    5.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3757    2.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3916    6.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7318    4.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5774    5.7184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6804   -0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9330    4.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7786    6.3007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9665    6.4459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7540    1.4461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.7339    5.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3613    5.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9367    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8914    5.4834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0648    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -17.3056    4.4622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695   -1.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6258    0.5690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9632    5.8495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5906    6.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5439    4.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6189    5.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741    0.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3734    6.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2603    0.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304    1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7242    6.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8433    8.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9609    7.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7449    3.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5192    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2681    3.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7397    4.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4493    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1930    3.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1491    5.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6066    7.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8148    4.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7837    7.2478    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6320    4.7285    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5039    3.8515    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.7594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 24  1  1  6  0  0  0
 24  6  1  0  0  0  0
 25  7  1  0  0  0  0
 25 18  1  6  0  0  0
 26 12  1  0  0  0  0
 26 18  1  0  0  0  0
 27  8  1  6  0  0  0
 28  9  1  0  0  0  0
 28 24  1  1  0  0  0
 29 10  1  1  0  0  0
 29 27  1  0  0  0  0
 30 19  1  1  0  0  0
 30 27  1  0  0  0  0
 31 20  1  1  0  0  0
 32 19  1  0  0  0  0
 33 13  1  0  0  0  0
 34 11  1  0  0  0  0
 37 31  1  0  0  0  0
 37 36  1  0  0  0  0
 39 35  2  0  0  0  0
 40 35  1  0  0  0  0
 41 38  1  0  0  0  0
 42 36  1  0  0  0  0
 43  2  1  0  0  0  0
 43  3  1  0  0  0  0
 43 21  1  0  0  0  0
 43 38  1  0  0  0  0
 44  4  1  1  0  0  0
 44 14  1  0  0  0  0
 44 25  1  0  0  0  0
 44 30  1  0  0  0  0
 45  5  1  1  0  0  0
 45 28  1  0  0  0  0
 45 29  1  0  0  0  0
 45 32  1  0  0  0  0
 46 39  1  0  0  0  0
 47 16  1  4  0  0  0
 47 33  2  0  0  0  0
 48 15  1  4  0  0  0
 48 41  2  0  0  0  0
 49 22  2  0  0  0  0
 49 39  1  0  0  0  0
 50 22  1  0  0  0  0
 50 40  2  0  0  0  0
 51 23  2  0  0  0  0
 51 35  1  0  0  0  0
 52 23  1  0  0  0  0
 52 40  1  0  0  0  0
 42 52  1  1  0  0  0
 26 53  1  6  0  0  0
 32 54  1  6  0  0  0
 55 33  1  0  0  0  0
 56 34  2  0  0  0  0
 36 57  1  6  0  0  0
 38 58  1  6  0  0  0
 59 41  1  0  0  0  0
 67 20  1  0  0  0  0
 68 21  1  0  0  0  0
 69 31  1  0  0  0  0
 69 42  1  0  0  0  0
 37 70  1  6  0  0  0
 72 60  1  0  0  0  0
 72 61  1  0  0  0  0
 72 62  2  0  0  0  0
 72 70  1  0  0  0  0
 73 63  1  0  0  0  0
 73 64  2  0  0  0  0
 73 67  1  0  0  0  0
 73 71  1  0  0  0  0
 74 65  1  0  0  0  0
 74 66  2  0  0  0  0
 74 68  1  0  0  0  0
 74 71  1  0  0  0  0
 75 17  1  0  0  0  0
 75 34  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060236 (Deoxycholoyl-CoA)

HMDB0060236
     RDKit          3D
Deoxycholoyl-CoA
149155  0  0  0  0  0  0  0  0999 V2000
   -6.7865    0.5293   -2.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506    1.1478   -1.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7456    0.6529   -1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    1.1730   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    2.6617   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    3.4190   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007    3.2882   -2.0720 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    2.1765   -2.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    2.0715   -1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    1.7170   -0.5082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    1.4858    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    2.4004    1.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    0.2906    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -0.8038    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -1.8646    1.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -2.0512    1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -3.2273    2.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -1.1789    1.2888 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1396   -0.2314    0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010   -1.9201    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001   -2.7686   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -2.7882    2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251   -0.8109    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306   -0.0757   -0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467    1.1546   -1.0117 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1756    1.2497   -2.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    2.6318   -0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8642    0.9244   -0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7083    2.3979   -0.7197 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.9278    3.2235   -1.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7288    3.1453    0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2700    2.1014   -1.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6088    0.7764   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0707    0.6689   -1.7843 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8861    1.2376   -0.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1418    0.6809   -0.9254 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8414    0.5940    0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7700    1.4843    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2122    1.1098    1.9458 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6115   -0.0020    2.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7112   -0.7678    3.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5912   -0.4758    4.5588 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9390   -1.8605    3.5999 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0865   -2.1710    2.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9883   -1.4135    1.4687 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7305   -0.3297    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9705   -0.6925   -1.4856 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5658   -0.6903   -2.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4773   -0.7813   -1.7354 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2122   -1.4265   -2.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2390   -2.7644   -2.6135 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.3057   -2.4006   -1.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809   -3.2763   -3.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2375   -4.0230   -2.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0284    0.6419   -0.4373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5741    0.9748    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8255    0.6552    1.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8271    0.3270    0.8436 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2443    0.5206    1.1203 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7249   -0.1485    2.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2084   -0.0050    2.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9837   -0.4633    1.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0185   -1.9586    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7357   -2.4885    0.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.7330   -3.8584    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1092   -1.9618   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1786   -0.4652   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4292    0.1396   -0.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7564    1.6139   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9878   -0.1935   -0.0262 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2762    0.0054   -1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4233    1.2692   -1.2866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2838    1.7762   -2.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3855    1.2781   -0.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1441    2.6867    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9771   -0.1158   -3.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9627    1.3024   -3.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5597   -0.1920   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658    2.2254   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159   -0.4855   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457    0.8980   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863    0.7491   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016    1.0086    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    2.5063   -3.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    1.1598   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    3.0959   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    1.3965   -2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    1.9632    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    0.6121    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024   -0.1420    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -1.2006   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086   -0.4489   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.0905    3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -0.6840    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593    0.6723    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843   -2.1337   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -3.4978   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -3.3545   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874   -2.4282    3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498   -2.6604    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144   -3.8715    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813   -0.1705    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104   -1.2579    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    2.6588    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3231    4.0310    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912    0.2613   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4584    0.2507   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2891    1.1682   -2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7238    1.3500   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0921    2.3633    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2944    0.0795    5.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5645   -0.8306    4.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4601   -3.0660    2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3468   -1.5035   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5403   -0.8654   -2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9854   -1.2596   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2465   -4.2589   -3.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0253   -3.6787   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1469   -0.4476   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3345    2.0084    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    0.2126    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0376    1.4125    2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409   -0.2918    2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6158   -0.6994    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4755    1.5786    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3783   -1.2016    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2790    0.4031    3.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6239   -0.5675    3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4210    1.0933    2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0266   -0.1005    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6321   -2.2861    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0562   -2.4647    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8007   -2.1336    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8306   -4.2651   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1207   -2.3642   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7830   -2.2615   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9861    0.0455   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2732   -0.2297   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3129    2.2026    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8761    1.6695    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6041    2.0654   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8831   -1.2744    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9707    0.1407   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6001   -0.8270   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2351    2.0114   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2074    2.7627   -2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2001    2.8184    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2320    3.1515   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9792    3.3386   -0.2047 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
  2 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  1
 68 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  1  0
 74 75  1  1
 49 34  1  0
 74 55  1  0
 46 37  1  0
 74 58  1  0
 46 40  1  0
 70 59  1  0
 68 62  1  0
  1 76  1  0
  1 77  1  0
  1 78  1  0
  2 79  1  6
  3 80  1  0
  3 81  1  0
  4 82  1  0
  4 83  1  0
  8 84  1  0
  8 85  1  0
  9 86  1  0
  9 87  1  0
 12 88  1  0
 13 89  1  0
 13 90  1  0
 14 91  1  0
 14 92  1  0
 17 93  1  0
 18 94  1  1
 19 95  1  0
 21 96  1  0
 21 97  1  0
 21 98  1  0
 22 99  1  0
 22100  1  0
 22101  1  0
 23102  1  0
 23103  1  0
 27104  1  0
 31105  1  0
 33106  1  0
 33107  1  0
 34108  1  6
 36109  1  6
 38110  1  0
 42111  1  0
 42112  1  0
 44113  1  0
 47114  1  1
 48115  1  0
 49116  1  1
 53117  1  0
 54118  1  0
 55119  1  1
 56120  1  0
 56121  1  0
 57122  1  0
 57123  1  0
 58124  1  6
 59125  1  1
 60126  1  0
 60127  1  0
 61128  1  0
 61129  1  0
 62130  1  1
 63131  1  0
 63132  1  0
 64133  1  1
 65134  1  0
 66135  1  0
 66136  1  0
 67137  1  0
 67138  1  0
 69139  1  0
 69140  1  0
 69141  1  0
 70142  1  1
 71143  1  0
 71144  1  0
 72145  1  1
 73146  1  0
 75147  1  0
 75148  1  0
 75149  1  0
M  END
Download

3D SDF for HMDB0060236 (Deoxycholoyl-CoA)


  Mrv0541 05091314112D          

 75 81  0  0  0  0            999 V2000
    0.7294   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8290    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977   -0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8086    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459   -0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7601    5.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3757    2.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3916    6.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7318    4.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5774    5.7184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6804   -0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9330    4.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7786    6.3007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9665    6.4459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7540    1.4461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.7339    5.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3613    5.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9367    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8914    5.4834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0648    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -17.3056    4.4622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695   -1.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6258    0.5690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9632    5.8495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5906    6.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5439    4.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6189    5.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741    0.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3734    6.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2603    0.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304    1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7242    6.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8433    8.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9609    7.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7449    3.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5192    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2681    3.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7397    4.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4493    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1930    3.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1491    5.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6066    7.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8148    4.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7837    7.2478    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6320    4.7285    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5039    3.8515    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.7594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 24  1  1  6  0  0  0
 24  6  1  0  0  0  0
 25  7  1  0  0  0  0
 25 18  1  6  0  0  0
 26 12  1  0  0  0  0
 26 18  1  0  0  0  0
 27  8  1  6  0  0  0
 28  9  1  0  0  0  0
 28 24  1  1  0  0  0
 29 10  1  1  0  0  0
 29 27  1  0  0  0  0
 30 19  1  1  0  0  0
 30 27  1  0  0  0  0
 31 20  1  1  0  0  0
 32 19  1  0  0  0  0
 33 13  1  0  0  0  0
 34 11  1  0  0  0  0
 37 31  1  0  0  0  0
 37 36  1  0  0  0  0
 39 35  2  0  0  0  0
 40 35  1  0  0  0  0
 41 38  1  0  0  0  0
 42 36  1  0  0  0  0
 43  2  1  0  0  0  0
 43  3  1  0  0  0  0
 43 21  1  0  0  0  0
 43 38  1  0  0  0  0
 44  4  1  1  0  0  0
 44 14  1  0  0  0  0
 44 25  1  0  0  0  0
 44 30  1  0  0  0  0
 45  5  1  1  0  0  0
 45 28  1  0  0  0  0
 45 29  1  0  0  0  0
 45 32  1  0  0  0  0
 46 39  1  0  0  0  0
 47 16  1  4  0  0  0
 47 33  2  0  0  0  0
 48 15  1  4  0  0  0
 48 41  2  0  0  0  0
 49 22  2  0  0  0  0
 49 39  1  0  0  0  0
 50 22  1  0  0  0  0
 50 40  2  0  0  0  0
 51 23  2  0  0  0  0
 51 35  1  0  0  0  0
 52 23  1  0  0  0  0
 52 40  1  0  0  0  0
 42 52  1  1  0  0  0
 26 53  1  6  0  0  0
 32 54  1  6  0  0  0
 55 33  1  0  0  0  0
 56 34  2  0  0  0  0
 36 57  1  6  0  0  0
 38 58  1  6  0  0  0
 59 41  1  0  0  0  0
 67 20  1  0  0  0  0
 68 21  1  0  0  0  0
 69 31  1  0  0  0  0
 69 42  1  0  0  0  0
 37 70  1  6  0  0  0
 72 60  1  0  0  0  0
 72 61  1  0  0  0  0
 72 62  2  0  0  0  0
 72 70  1  0  0  0  0
 73 63  1  0  0  0  0
 73 64  2  0  0  0  0
 73 67  1  0  0  0  0
 73 71  1  0  0  0  0
 74 65  1  0  0  0  0
 74 66  2  0  0  0  0
 74 68  1  0  0  0  0
 74 71  1  0  0  0  0
 75 17  1  0  0  0  0
 75 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060236

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1

> <INCHI_KEY>
YTGXPYMXYISPEB-SIQRDODDSA-N

> <FORMULA>
C45H74N7O19P3S

> <MOLECULAR_WEIGHT>
1142.091

> <EXACT_MASS>
1141.397303447

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
115.22620519060038

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
-0.27095584362711433

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9033642672874613

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207265580907857

> <JCHEM_PKA_STRONGEST_BASIC>
4.7932284258512095

> <JCHEM_POLAR_SURFACE_AREA>
411.07000000000005

> <JCHEM_REFRACTIVITY>
269.8045000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060236 (Deoxycholoyl-CoA)

HMDB0060236
     RDKit          3D
Deoxycholoyl-CoA
149155  0  0  0  0  0  0  0  0999 V2000
   -6.7865    0.5293   -2.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506    1.1478   -1.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7456    0.6529   -1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    1.1730   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    2.6617   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    3.4190   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007    3.2882   -2.0720 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    2.1765   -2.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    2.0715   -1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    1.7170   -0.5082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    1.4858    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    2.4004    1.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    0.2906    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -0.8038    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -1.8646    1.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -2.0512    1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -3.2273    2.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -1.1789    1.2888 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1396   -0.2314    0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010   -1.9201    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001   -2.7686   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -2.7882    2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251   -0.8109    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306   -0.0757   -0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467    1.1546   -1.0117 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1756    1.2497   -2.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    2.6318   -0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8642    0.9244   -0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7083    2.3979   -0.7197 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.9278    3.2235   -1.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7288    3.1453    0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2700    2.1014   -1.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6088    0.7764   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0707    0.6689   -1.7843 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8861    1.2376   -0.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1418    0.6809   -0.9254 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8414    0.5940    0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7700    1.4843    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2122    1.1098    1.9458 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6115   -0.0020    2.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7112   -0.7678    3.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5912   -0.4758    4.5588 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9390   -1.8605    3.5999 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0865   -2.1710    2.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9883   -1.4135    1.4687 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7305   -0.3297    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9705   -0.6925   -1.4856 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5658   -0.6903   -2.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4773   -0.7813   -1.7354 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2122   -1.4265   -2.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2390   -2.7644   -2.6135 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.3057   -2.4006   -1.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809   -3.2763   -3.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2375   -4.0230   -2.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0284    0.6419   -0.4373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5741    0.9748    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8255    0.6552    1.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8271    0.3270    0.8436 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2443    0.5206    1.1203 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7249   -0.1485    2.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2084   -0.0050    2.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9837   -0.4633    1.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0185   -1.9586    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7357   -2.4885    0.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.7330   -3.8584    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1092   -1.9618   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1786   -0.4652   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4292    0.1396   -0.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7564    1.6139   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9878   -0.1935   -0.0262 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2762    0.0054   -1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4233    1.2692   -1.2866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2838    1.7762   -2.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3855    1.2781   -0.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1441    2.6867    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9771   -0.1158   -3.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9627    1.3024   -3.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5597   -0.1920   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658    2.2254   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159   -0.4855   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457    0.8980   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863    0.7491   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016    1.0086    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    2.5063   -3.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    1.1598   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    3.0959   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    1.3965   -2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    1.9632    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    0.6121    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024   -0.1420    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -1.2006   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086   -0.4489   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.0905    3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -0.6840    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593    0.6723    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843   -2.1337   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -3.4978   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -3.3545   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874   -2.4282    3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498   -2.6604    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144   -3.8715    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813   -0.1705    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104   -1.2579    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    2.6588    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3231    4.0310    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912    0.2613   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4584    0.2507   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2891    1.1682   -2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7238    1.3500   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0921    2.3633    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2944    0.0795    5.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5645   -0.8306    4.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4601   -3.0660    2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3468   -1.5035   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5403   -0.8654   -2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9854   -1.2596   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2465   -4.2589   -3.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0253   -3.6787   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1469   -0.4476   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3345    2.0084    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    0.2126    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0376    1.4125    2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409   -0.2918    2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6158   -0.6994    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4755    1.5786    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3783   -1.2016    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2790    0.4031    3.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6239   -0.5675    3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4210    1.0933    2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0266   -0.1005    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6321   -2.2861    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0562   -2.4647    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8007   -2.1336    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8306   -4.2651   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1207   -2.3642   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7830   -2.2615   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9861    0.0455   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2732   -0.2297   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3129    2.2026    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8761    1.6695    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6041    2.0654   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8831   -1.2744    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9707    0.1407   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6001   -0.8270   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2351    2.0114   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2074    2.7627   -2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2001    2.8184    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2320    3.1515   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9792    3.3386   -0.2047 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
  2 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  1
 68 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  1  0
 74 75  1  1
 49 34  1  0
 74 55  1  0
 46 37  1  0
 74 58  1  0
 46 40  1  0
 70 59  1  0
 68 62  1  0
  1 76  1  0
  1 77  1  0
  1 78  1  0
  2 79  1  6
  3 80  1  0
  3 81  1  0
  4 82  1  0
  4 83  1  0
  8 84  1  0
  8 85  1  0
  9 86  1  0
  9 87  1  0
 12 88  1  0
 13 89  1  0
 13 90  1  0
 14 91  1  0
 14 92  1  0
 17 93  1  0
 18 94  1  1
 19 95  1  0
 21 96  1  0
 21 97  1  0
 21 98  1  0
 22 99  1  0
 22100  1  0
 22101  1  0
 23102  1  0
 23103  1  0
 27104  1  0
 31105  1  0
 33106  1  0
 33107  1  0
 34108  1  6
 36109  1  6
 38110  1  0
 42111  1  0
 42112  1  0
 44113  1  0
 47114  1  1
 48115  1  0
 49116  1  1
 53117  1  0
 54118  1  0
 55119  1  1
 56120  1  0
 56121  1  0
 57122  1  0
 57123  1  0
 58124  1  6
 59125  1  1
 60126  1  0
 60127  1  0
 61128  1  0
 61129  1  0
 62130  1  1
 63131  1  0
 63132  1  0
 64133  1  1
 65134  1  0
 66135  1  0
 66136  1  0
 67137  1  0
 67138  1  0
 69139  1  0
 69140  1  0
 69141  1  0
 70142  1  1
 71143  1  0
 71144  1  0
 72145  1  1
 73146  1  0
 75147  1  0
 75148  1  0
 75149  1  0
M  END
Download

PDB for HMDB0060236 (Deoxycholoyl-CoA)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       1.362  -0.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.481   3.546   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.628   4.706   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.290   1.123   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.594   0.373   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.744   0.803   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.344   5.198   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.828   4.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.298   3.288   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.573   4.152   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.690  -0.412   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.322   1.665   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.262  -0.575   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.806   1.394   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.843   0.852   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.631  -2.423   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.686  -1.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.853   4.291   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.774   0.852   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -21.952  10.464   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -15.635   5.552   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -30.598  12.030   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -27.499   7.984   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.781   0.593   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.337   4.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.845   3.114   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.305   3.478   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.726   1.809   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.789   3.207   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.298   2.301   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -23.478  10.674   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.258   0.581   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.737  -0.785   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.215  -0.202   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -29.742   9.071   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -25.720  11.761   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -24.204  12.032   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.474   2.699   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -31.237   9.440   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -28.674  10.181   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.949   2.489   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -25.931  10.236   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -15.054   4.126   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.813   2.572   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.266   1.759   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0     -32.304   8.329   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -8.156  -2.212   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0     -12.368   1.062   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0     -31.665  10.919   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0     -29.102  11.661   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -29.015   7.713   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0     -27.289   9.509   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0      12.361   3.385   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.735  -0.867   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.792   0.430   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -3.795   1.225   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -26.830  12.828   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -15.419   1.483   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -12.003   3.704   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -21.885  11.993   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -22.107  15.065   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -20.460  13.640   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -20.057   7.301   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -19.636  10.352   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -19.167   6.609   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -16.314   7.770   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -21.372   9.037   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -17.160   5.763   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -24.545   9.564   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -23.532  13.418   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -18.321   8.616   0.000  0.00  0.00           O+0
HETATM   72  P   UNK     0     -21.996  13.529   0.000  0.00  0.00           P+0
HETATM   73  P   UNK     0     -19.846   8.827   0.000  0.00  0.00           P+0
HETATM   74  P   UNK     0     -17.741   7.189   0.000  0.00  0.00           P+0
HETATM   75  S   UNK     0      -4.160  -1.418   0.000  0.00  0.00           S+0
CONECT    1   24                                                            
CONECT    2   43                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6   11   24                                                       
CONECT    7    8   25                                                       
CONECT    8    7   27                                                       
CONECT    9   10   28                                                       
CONECT   10    9   29                                                       
CONECT   11    6   34                                                       
CONECT   12   14   26                                                       
CONECT   13   15   33                                                       
CONECT   14   12   44                                                       
CONECT   15   13   48                                                       
CONECT   16   17   47                                                       
CONECT   17   16   75                                                       
CONECT   18   25   26                                                       
CONECT   19   30   32                                                       
CONECT   20   31   67                                                       
CONECT   21   43   68                                                       
CONECT   22   49   50                                                       
CONECT   23   51   52                                                       
CONECT   24    1    6   28                                                  
CONECT   25    7   18   44                                                  
CONECT   26   12   18   53                                                  
CONECT   27    8   29   30                                                  
CONECT   28    9   24   45                                                  
CONECT   29   10   27   45                                                  
CONECT   30   19   27   44                                                  
CONECT   31   20   37   69                                                  
CONECT   32   19   45   54                                                  
CONECT   33   13   47   55                                                  
CONECT   34   11   56   75                                                  
CONECT   35   39   40   51                                                  
CONECT   36   37   42   57                                                  
CONECT   37   31   36   70                                                  
CONECT   38   41   43   58                                                  
CONECT   39   35   46   49                                                  
CONECT   40   35   50   52                                                  
CONECT   41   38   48   59                                                  
CONECT   42   36   52   69                                                  
CONECT   43    2    3   21   38                                             
CONECT   44    4   14   25   30                                             
CONECT   45    5   28   29   32                                             
CONECT   46   39                                                            
CONECT   47   16   33                                                       
CONECT   48   15   41                                                       
CONECT   49   22   39                                                       
CONECT   50   22   40                                                       
CONECT   51   23   35                                                       
CONECT   52   23   40   42                                                  
CONECT   53   26                                                            
CONECT   54   32                                                            
CONECT   55   33                                                            
CONECT   56   34                                                            
CONECT   57   36                                                            
CONECT   58   38                                                            
CONECT   59   41                                                            
CONECT   60   72                                                            
CONECT   61   72                                                            
CONECT   62   72                                                            
CONECT   63   73                                                            
CONECT   64   73                                                            
CONECT   65   74                                                            
CONECT   66   74                                                            
CONECT   67   20   73                                                       
CONECT   68   21   74                                                       
CONECT   69   31   42                                                       
CONECT   70   37   72                                                       
CONECT   71   73   74                                                       
CONECT   72   60   61   62   70                                             
CONECT   73   63   64   67   71                                             
CONECT   74   65   66   68   71                                             
CONECT   75   17   34                                                       
MASTER        0    0    0    0    0    0    0    0   75    0  162    0
END
Download

3D PDB for HMDB0060236 (Deoxycholoyl-CoA)

COMPND    HMDB0060236
HETATM    1  C1  UNL     1      -6.786   0.529  -2.810  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.151   1.148  -1.513  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.746   0.653  -1.532  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.790   1.173  -0.504  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.719   2.662  -0.777  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.376   3.419  -0.093  1.00  0.00           O  
HETATM    7  S1  UNL     1      -2.701   3.288  -2.072  1.00  0.00           S  
HETATM    8  C6  UNL     1      -1.448   2.176  -2.676  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.215   2.071  -1.786  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.302   1.717  -0.508  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.431   1.486   0.649  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.129   2.400   1.482  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.090   0.291   1.350  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.548  -0.804   0.402  1.00  0.00           C  
HETATM   15  N2  UNL     1       1.100  -1.865   1.175  1.00  0.00           N  
HETATM   16  C11 UNL     1       2.291  -2.051   1.559  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.505  -3.227   2.327  1.00  0.00           O  
HETATM   18  C12 UNL     1       3.442  -1.179   1.289  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.140  -0.231   0.350  1.00  0.00           O  
HETATM   20  C13 UNL     1       4.701  -1.920   0.918  1.00  0.00           C  
HETATM   21  C14 UNL     1       4.500  -2.769  -0.321  1.00  0.00           C  
HETATM   22  C15 UNL     1       5.229  -2.788   2.017  1.00  0.00           C  
HETATM   23  C16 UNL     1       5.725  -0.811   0.556  1.00  0.00           C  
HETATM   24  O5  UNL     1       5.231  -0.076  -0.513  1.00  0.00           O  
HETATM   25  P1  UNL     1       6.247   1.155  -1.012  1.00  0.00           P  
HETATM   26  O6  UNL     1       6.176   1.250  -2.536  1.00  0.00           O  
HETATM   27  O7  UNL     1       5.666   2.632  -0.415  1.00  0.00           O  
HETATM   28  O8  UNL     1       7.864   0.924  -0.535  1.00  0.00           O  
HETATM   29  P2  UNL     1       8.708   2.398  -0.720  1.00  0.00           P  
HETATM   30  O9  UNL     1       7.928   3.224  -1.720  1.00  0.00           O  
HETATM   31  O10 UNL     1       8.729   3.145   0.802  1.00  0.00           O  
HETATM   32  O11 UNL     1      10.270   2.101  -1.192  1.00  0.00           O  
HETATM   33  C17 UNL     1      10.609   0.776  -1.372  1.00  0.00           C  
HETATM   34  C18 UNL     1      12.071   0.669  -1.784  1.00  0.00           C  
HETATM   35  O12 UNL     1      12.886   1.238  -0.795  1.00  0.00           O  
HETATM   36  C19 UNL     1      14.142   0.681  -0.925  1.00  0.00           C  
HETATM   37  N3  UNL     1      14.841   0.594   0.336  1.00  0.00           N  
HETATM   38  C20 UNL     1      15.770   1.484   0.741  1.00  0.00           C  
HETATM   39  N4  UNL     1      16.212   1.110   1.946  1.00  0.00           N  
HETATM   40  C21 UNL     1      15.612  -0.002   2.362  1.00  0.00           C  
HETATM   41  C22 UNL     1      15.711  -0.768   3.494  1.00  0.00           C  
HETATM   42  N5  UNL     1      16.591  -0.476   4.559  1.00  0.00           N  
HETATM   43  N6  UNL     1      14.939  -1.860   3.600  1.00  0.00           N  
HETATM   44  C23 UNL     1      14.086  -2.171   2.587  1.00  0.00           C  
HETATM   45  N7  UNL     1      13.988  -1.414   1.469  1.00  0.00           N  
HETATM   46  C24 UNL     1      14.731  -0.330   1.323  1.00  0.00           C  
HETATM   47  C25 UNL     1      13.971  -0.693  -1.486  1.00  0.00           C  
HETATM   48  O13 UNL     1      14.566  -0.690  -2.763  1.00  0.00           O  
HETATM   49  C26 UNL     1      12.477  -0.781  -1.735  1.00  0.00           C  
HETATM   50  O14 UNL     1      12.212  -1.427  -2.947  1.00  0.00           O  
HETATM   51  P3  UNL     1      11.239  -2.764  -2.614  1.00  0.00           P  
HETATM   52  O15 UNL     1      10.306  -2.401  -1.485  1.00  0.00           O  
HETATM   53  O16 UNL     1      10.381  -3.276  -3.979  1.00  0.00           O  
HETATM   54  O17 UNL     1      12.237  -4.023  -2.039  1.00  0.00           O  
HETATM   55  C27 UNL     1      -7.028   0.642  -0.437  1.00  0.00           C  
HETATM   56  C28 UNL     1      -6.574   0.975   0.999  1.00  0.00           C  
HETATM   57  C29 UNL     1      -7.826   0.655   1.858  1.00  0.00           C  
HETATM   58  C30 UNL     1      -8.827   0.327   0.844  1.00  0.00           C  
HETATM   59  C31 UNL     1     -10.244   0.521   1.120  1.00  0.00           C  
HETATM   60  C32 UNL     1     -10.725  -0.149   2.395  1.00  0.00           C  
HETATM   61  C33 UNL     1     -12.208  -0.005   2.489  1.00  0.00           C  
HETATM   62  C34 UNL     1     -12.984  -0.463   1.291  1.00  0.00           C  
HETATM   63  C35 UNL     1     -13.019  -1.959   1.257  1.00  0.00           C  
HETATM   64  C36 UNL     1     -13.736  -2.489   0.034  1.00  0.00           C  
HETATM   65  O18 UNL     1     -13.733  -3.858   0.038  1.00  0.00           O  
HETATM   66  C37 UNL     1     -13.109  -1.962  -1.235  1.00  0.00           C  
HETATM   67  C38 UNL     1     -13.179  -0.465  -1.145  1.00  0.00           C  
HETATM   68  C39 UNL     1     -12.429   0.140  -0.007  1.00  0.00           C  
HETATM   69  C40 UNL     1     -12.756   1.614  -0.011  1.00  0.00           C  
HETATM   70  C41 UNL     1     -10.988  -0.193  -0.026  1.00  0.00           C  
HETATM   71  C42 UNL     1     -10.276   0.005  -1.343  1.00  0.00           C  
HETATM   72  C43 UNL     1      -9.423   1.269  -1.287  1.00  0.00           C  
HETATM   73  O19 UNL     1      -9.284   1.776  -2.539  1.00  0.00           O  
HETATM   74  C44 UNL     1      -8.385   1.278  -0.304  1.00  0.00           C  
HETATM   75  C45 UNL     1      -8.144   2.687   0.215  1.00  0.00           C  
HETATM   76  H1  UNL     1      -5.977  -0.116  -3.318  1.00  0.00           H  
HETATM   77  H2  UNL     1      -6.963   1.302  -3.563  1.00  0.00           H  
HETATM   78  H3  UNL     1      -7.560  -0.192  -2.586  1.00  0.00           H  
HETATM   79  H4  UNL     1      -6.166   2.225  -1.670  1.00  0.00           H  
HETATM   80  H5  UNL     1      -4.716  -0.486  -1.563  1.00  0.00           H  
HETATM   81  H6  UNL     1      -4.246   0.898  -2.530  1.00  0.00           H  
HETATM   82  H7  UNL     1      -2.786   0.749  -0.821  1.00  0.00           H  
HETATM   83  H8  UNL     1      -4.002   1.009   0.527  1.00  0.00           H  
HETATM   84  H9  UNL     1      -1.025   2.506  -3.672  1.00  0.00           H  
HETATM   85  H10 UNL     1      -1.886   1.160  -2.841  1.00  0.00           H  
HETATM   86  H11 UNL     1       0.300   3.096  -1.984  1.00  0.00           H  
HETATM   87  H12 UNL     1       0.476   1.397  -2.414  1.00  0.00           H  
HETATM   88  H13 UNL     1      -1.845   1.963   2.071  1.00  0.00           H  
HETATM   89  H14 UNL     1       0.978   0.612   1.974  1.00  0.00           H  
HETATM   90  H15 UNL     1      -0.702  -0.142   2.010  1.00  0.00           H  
HETATM   91  H16 UNL     1      -0.419  -1.201  -0.037  1.00  0.00           H  
HETATM   92  H17 UNL     1       1.109  -0.449  -0.460  1.00  0.00           H  
HETATM   93  H18 UNL     1       2.339  -3.090   3.337  1.00  0.00           H  
HETATM   94  H19 UNL     1       3.705  -0.684   2.289  1.00  0.00           H  
HETATM   95  H20 UNL     1       3.359   0.672   0.676  1.00  0.00           H  
HETATM   96  H21 UNL     1       4.384  -2.134  -1.223  1.00  0.00           H  
HETATM   97  H22 UNL     1       3.711  -3.498  -0.167  1.00  0.00           H  
HETATM   98  H23 UNL     1       5.443  -3.355  -0.472  1.00  0.00           H  
HETATM   99  H24 UNL     1       4.887  -2.428   3.017  1.00  0.00           H  
HETATM  100  H25 UNL     1       6.350  -2.660   2.030  1.00  0.00           H  
HETATM  101  H26 UNL     1       5.014  -3.872   1.900  1.00  0.00           H  
HETATM  102  H27 UNL     1       5.781  -0.171   1.437  1.00  0.00           H  
HETATM  103  H28 UNL     1       6.710  -1.258   0.363  1.00  0.00           H  
HETATM  104  H29 UNL     1       5.813   2.659   0.556  1.00  0.00           H  
HETATM  105  H30 UNL     1       8.323   4.031   0.803  1.00  0.00           H  
HETATM  106  H31 UNL     1       9.991   0.261  -2.132  1.00  0.00           H  
HETATM  107  H32 UNL     1      10.458   0.251  -0.431  1.00  0.00           H  
HETATM  108  H33 UNL     1      12.289   1.168  -2.729  1.00  0.00           H  
HETATM  109  H34 UNL     1      14.724   1.350  -1.595  1.00  0.00           H  
HETATM  110  H35 UNL     1      16.092   2.363   0.162  1.00  0.00           H  
HETATM  111  H36 UNL     1      16.294   0.080   5.376  1.00  0.00           H  
HETATM  112  H37 UNL     1      17.564  -0.831   4.516  1.00  0.00           H  
HETATM  113  H38 UNL     1      13.460  -3.066   2.685  1.00  0.00           H  
HETATM  114  H39 UNL     1      14.347  -1.503  -0.863  1.00  0.00           H  
HETATM  115  H40 UNL     1      15.540  -0.865  -2.732  1.00  0.00           H  
HETATM  116  H41 UNL     1      11.985  -1.260  -0.886  1.00  0.00           H  
HETATM  117  H42 UNL     1      10.246  -4.259  -3.872  1.00  0.00           H  
HETATM  118  H43 UNL     1      13.025  -3.679  -1.585  1.00  0.00           H  
HETATM  119  H44 UNL     1      -7.147  -0.448  -0.474  1.00  0.00           H  
HETATM  120  H45 UNL     1      -6.334   2.008   1.165  1.00  0.00           H  
HETATM  121  H46 UNL     1      -5.839   0.213   1.340  1.00  0.00           H  
HETATM  122  H47 UNL     1      -8.038   1.412   2.601  1.00  0.00           H  
HETATM  123  H48 UNL     1      -7.641  -0.292   2.462  1.00  0.00           H  
HETATM  124  H49 UNL     1      -8.616  -0.699   0.455  1.00  0.00           H  
HETATM  125  H50 UNL     1     -10.475   1.579   1.188  1.00  0.00           H  
HETATM  126  H51 UNL     1     -10.378  -1.202   2.458  1.00  0.00           H  
HETATM  127  H52 UNL     1     -10.279   0.403   3.246  1.00  0.00           H  
HETATM  128  H53 UNL     1     -12.624  -0.568   3.358  1.00  0.00           H  
HETATM  129  H54 UNL     1     -12.421   1.093   2.599  1.00  0.00           H  
HETATM  130  H55 UNL     1     -14.027  -0.100   1.401  1.00  0.00           H  
HETATM  131  H56 UNL     1     -13.632  -2.286   2.138  1.00  0.00           H  
HETATM  132  H57 UNL     1     -12.056  -2.465   1.364  1.00  0.00           H  
HETATM  133  H58 UNL     1     -14.801  -2.134   0.039  1.00  0.00           H  
HETATM  134  H59 UNL     1     -13.831  -4.265  -0.859  1.00  0.00           H  
HETATM  135  H60 UNL     1     -12.121  -2.364  -1.449  1.00  0.00           H  
HETATM  136  H61 UNL     1     -13.783  -2.262  -2.075  1.00  0.00           H  
HETATM  137  H62 UNL     1     -12.986   0.046  -2.123  1.00  0.00           H  
HETATM  138  H63 UNL     1     -14.273  -0.230  -0.958  1.00  0.00           H  
HETATM  139  H64 UNL     1     -12.313   2.203   0.782  1.00  0.00           H  
HETATM  140  H65 UNL     1     -13.876   1.669   0.140  1.00  0.00           H  
HETATM  141  H66 UNL     1     -12.604   2.065  -1.013  1.00  0.00           H  
HETATM  142  H67 UNL     1     -10.883  -1.274   0.222  1.00  0.00           H  
HETATM  143  H68 UNL     1     -10.971   0.141  -2.190  1.00  0.00           H  
HETATM  144  H69 UNL     1      -9.600  -0.827  -1.596  1.00  0.00           H  
HETATM  145  H70 UNL     1     -10.235   2.011  -0.839  1.00  0.00           H  
HETATM  146  H71 UNL     1      -9.207   2.763  -2.549  1.00  0.00           H  
HETATM  147  H72 UNL     1      -8.200   2.818   1.280  1.00  0.00           H  
HETATM  148  H73 UNL     1      -7.232   3.152  -0.227  1.00  0.00           H  
HETATM  149  H74 UNL     1      -8.979   3.339  -0.205  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3   55   79
CONECT    3    4   80   81
CONECT    4    5   82   83
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   84   85
CONECT    9   10   86   87
CONECT   10   11   11
CONECT   11   12   13
CONECT   12   88
CONECT   13   14   89   90
CONECT   14   15   91   92
CONECT   15   16   16
CONECT   16   17   18
CONECT   17   93
CONECT   18   19   20   94
CONECT   19   95
CONECT   20   21   22   23
CONECT   21   96   97   98
CONECT   22   99  100  101
CONECT   23   24  102  103
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27  104
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  105
CONECT   32   33
CONECT   33   34  106  107
CONECT   34   35   49  108
CONECT   35   36
CONECT   36   37   47  109
CONECT   37   38   46
CONECT   38   39   39  110
CONECT   39   40
CONECT   40   41   41   46
CONECT   41   42   43
CONECT   42  111  112
CONECT   43   44   44
CONECT   44   45  113
CONECT   45   46   46
CONECT   47   48   49  114
CONECT   48  115
CONECT   49   50  116
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53  117
CONECT   54  118
CONECT   55   56   74  119
CONECT   56   57  120  121
CONECT   57   58  122  123
CONECT   58   59   74  124
CONECT   59   60   70  125
CONECT   60   61  126  127
CONECT   61   62  128  129
CONECT   62   63   68  130
CONECT   63   64  131  132
CONECT   64   65   66  133
CONECT   65  134
CONECT   66   67  135  136
CONECT   67   68  137  138
CONECT   68   69   70
CONECT   69  139  140  141
CONECT   70   71  142
CONECT   71   72  143  144
CONECT   72   73   74  145
CONECT   73  146
CONECT   74   75
CONECT   75  147  148  149
END
Download

SMILES for HMDB0060236 (Deoxycholoyl-CoA)

C[C@H](CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Download

INCHI for HMDB0060236 (Deoxycholoyl-CoA)

InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Dimethylaminoethyl phosphateChEBI
Demanyl phosphateChEBI
Phosphoric acid, mono(2-(dimethylamino)ethyl) esterChEBI
2-Dimethylaminoethyl phosphoric acidGenerator
Demanyl phosphoric acidGenerator
Phosphate, mono(2-(dimethylamino)ethyl) esterGenerator
N,N-Dimethylethanolamine phosphoric acidHMDB
Deoxycholoyl-coenzyme AChEBI
Deoxycholyl-CoAChEBI
Deoxycholyl-coenzyme AChEBI
Chemical FormulaC45H74N7O19P3S
Average Molecular Weight1142.091
Monoisotopic Molecular Weight1141.397303447
IUPAC Name(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acid
Traditional Name(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acid
CAS Registry NumberNot Available
SMILES
C[C@H](CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI Identifier
InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1
InChI KeyYTGXPYMXYISPEB-SIQRDODDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentPhosphoethanolamines
Alternative Parents
Substituents
  • Phosphoethanolamine
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.38 g/LALOGPS
logP1.63ALOGPS
logP-0.27ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.79ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area411.07 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity269.8 m³·mol⁻¹ChemAxon
Polarizability115.23 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-313.13630932474
DeepCCS[M+Na]+287.15630932474
AllCCS[M+H]+305.932859911
AllCCS[M+H-H2O]+306.632859911
AllCCS[M+NH4]+305.232859911
AllCCS[M+Na]+305.032859911
AllCCS[M-H]-261.832859911
AllCCS[M+Na-2H]-267.332859911
AllCCS[M+HCOO]-273.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deoxycholoyl-CoA 10V, Positive-QTOFsplash10-0079-1900331100-175aab35dbbdb656395d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deoxycholoyl-CoA 20V, Positive-QTOFsplash10-000i-0900523000-67ba3e5f6aca4f1f4a4d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deoxycholoyl-CoA 40V, Positive-QTOFsplash10-000i-1900220000-e49c394caba44724c3052017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deoxycholoyl-CoA 10V, Negative-QTOFsplash10-00ai-2902141300-98b34277ee27907ad2d32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deoxycholoyl-CoA 20V, Negative-QTOFsplash10-001i-3901120100-6afad70aac3a493cb74c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deoxycholoyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-f7ec7eb10dc2b12cce772017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deoxycholoyl-CoA 10V, Positive-QTOFsplash10-006x-0900100000-e13bbe6de58ff87432d42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deoxycholoyl-CoA 20V, Positive-QTOFsplash10-0596-1920402001-610c3115b09769f3f9792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deoxycholoyl-CoA 40V, Positive-QTOFsplash10-000i-0000019000-cddd5431607bda5d30452021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deoxycholoyl-CoA 10V, Negative-QTOFsplash10-0006-0900000000-407edeecdd35b25876b12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deoxycholoyl-CoA 20V, Negative-QTOFsplash10-0096-3900502200-0d4b14a8cce16e31a1472021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deoxycholoyl-CoA 40V, Negative-QTOFsplash10-00bc-6905801400-c024c79f8d067053a67b2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC13482
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound151438
PDB IDNot Available
ChEBI ID31997
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.