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Showing metabocard for 3-hydroxypristanoyl-CoA (HMDB0062353)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-21 06:01:30 UTC
Update Date2022-03-07 03:17:53 UTC
HMDB IDHMDB0062353
Secondary Accession Numbers
  • HMDB62353
Metabolite Identification
Common Name3-hydroxypristanoyl-CoA
Description3-hydroxypristanoyl-CoA belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Thus, 3-hydroxypristanoyl-CoA is considered to be a fatty ester lipid molecule. 3-hydroxypristanoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563866300
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062353 (3-hydroxypristanoyl-CoA)


  Mrv1652303211707012D          

 78 80  0  0  1  0            999 V2000
   22.6646  -12.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3790  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3790  -13.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6646  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9501  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2356  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5212  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8067  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5212  -13.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0935  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8080  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5225  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2369  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5225  -12.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2369  -13.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9514  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6659  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3803  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6659  -11.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3803  -11.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0948  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3803  -12.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.0948  -13.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8093  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8093  -11.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5238  -12.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.2382  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9527  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6672  -12.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3816  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3816  -13.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0961  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8106  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5251  -12.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2395  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2395  -13.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540  -12.0771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.9540  -12.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685  -12.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540  -11.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7790  -11.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1290  -11.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540  -10.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685  -10.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685   -9.1896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   38.4935   -9.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.8435   -9.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685   -8.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3829   -7.9521    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   38.7954   -8.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9704   -7.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0974   -7.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0974   -6.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8119   -6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   39.8551   -7.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.8981   -5.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.7051   -5.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   41.5290   -5.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.0406   -4.5565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.6281   -3.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1802   -3.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9339   -3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6875   -3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7738   -2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.3550   -3.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.2687   -4.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5151   -4.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8476   -4.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1176   -6.0246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.4132   -6.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.9381   -6.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5656   -6.6377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   40.3940   -5.8307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   40.7371   -7.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1240   -7.9967    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   39.5720   -7.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6760   -8.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5109   -8.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 54 53  1  1  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  6  0  0  0
 57 59  1  1  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 59 68  1  0  0  0  0
 62 68  1  0  0  0  0
 57 69  1  0  0  0  0
 69 70  1  1  0  0  0
 69 71  1  6  0  0  0
 69 72  1  0  0  0  0
 54 72  1  0  0  0  0
 72 73  1  1  0  0  0
 72 74  1  1  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  2  0  0  0  0
M  END
Download

3D MOL for HMDB0062353 (3-hydroxypristanoyl-CoA)

HMDB0062353
     RDKit          3D
3-hydroxypristanoyl-CoA
141143  0  0  0  0  0  0  0  0999 V2000
   16.6240   -1.8360    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2035   -0.4113    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2458    0.3018   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9126   -0.3831   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7903   -1.0711    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5549   -0.9894   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314   -1.6175    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6606   -3.0712    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0293   -0.9525    1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7636    0.4969    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6012    0.9381    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2504    0.5645    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054   -0.8689    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833    1.3776    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938    1.1408   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2548    1.8962   -2.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577    1.4898   -3.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845    1.8199   -1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    2.3413   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    2.6305   -2.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344    3.3099   -3.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    2.7003   -3.0148 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    1.6535   -2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    0.1901   -2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008   -0.5794   -1.5653 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -1.8025   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -2.3795   -1.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -2.5972   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -1.7257    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -0.6170    0.8723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    0.5632    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    1.4331    1.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    1.1686    0.1219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0105    2.2582   -0.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910    1.7108    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842    2.7632    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    2.4849    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.6300    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340   -0.2721    0.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6598   -1.5255    1.6344 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4102   -1.3513    3.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296   -3.0478    1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3069   -1.3406    1.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9283    0.0635    1.9852 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.4290    0.1252    3.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4214    1.4515    1.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6129    0.0117    1.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1016    0.3886    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5879    0.3372    0.7064 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1527    0.7152   -0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5180    0.5429   -0.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.3740    0.7712   -1.3212 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1113    1.5096   -2.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1643    1.4930   -3.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1371    0.7295   -2.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4096    0.3645   -3.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8999    0.8383   -4.3408 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0978   -0.4280   -2.2576 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5752   -0.8492   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3412   -0.5068   -0.6734 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6212    0.2913   -1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6285   -0.7898    0.4364 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.4253   -0.7944    1.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1756   -1.0401    0.8855 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1590   -1.4806    2.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4710   -3.0043    2.2672 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.0882   -2.9043    2.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4303   -3.9378    3.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5039   -3.7646    0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7254   -1.9454    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0984   -2.4805   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2977   -2.0950    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0372    0.1525    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0110    1.3950   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2827    0.1207   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1363    0.0528   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0062353 (3-hydroxypristanoyl-CoA)


  Mrv1652303211707012D          

 78 80  0  0  1  0            999 V2000
   22.6646  -12.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54 53  1  1  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  6  0  0  0
 57 59  1  1  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 59 68  1  0  0  0  0
 62 68  1  0  0  0  0
 57 69  1  0  0  0  0
 69 70  1  1  0  0  0
 69 71  1  6  0  0  0
 69 72  1  0  0  0  0
 54 72  1  0  0  0  0
 72 73  1  1  0  0  0
 72 74  1  1  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062353

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(C)(CCCC(C)C)CCCC([H])(C)CCC([H])(O)C([H])(C)C(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)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/C40H72N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-29,32-34,38,48,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25?,26?,27?,28?,29-,32-,33-,34+,38-/m1/s1

> <INCHI_KEY>
OQWHTSXXBMVROE-VDRJVRINSA-N

> <FORMULA>
C40H72N7O18P3S

> <MOLECULAR_WEIGHT>
1064.03

> <EXACT_MASS>
1063.386740674

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
104.42890355066693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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)-2-hydroxy-N-[2-({2-[(3-hydroxy-2,6,10,14-tetramethylpentadecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
1.9629209831303829

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8916820897275173

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8201992590827958

> <JCHEM_PKA_STRONGEST_BASIC>
4.160466159759859

> <JCHEM_POLAR_SURFACE_AREA>
390.84

> <JCHEM_REFRACTIVITY>
252.82610000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+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]-2-hydroxy-N-[2-({2-[(3-hydroxy-2,6,10,14-tetramethylpentadecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062353 (3-hydroxypristanoyl-CoA)

HMDB0062353
     RDKit          3D
3-hydroxypristanoyl-CoA
141143  0  0  0  0  0  0  0  0999 V2000
   16.6240   -1.8360    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2035   -0.4113    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2458    0.3018   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9126   -0.3831   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7903   -1.0711    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5549   -0.9894   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314   -1.6175    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6606   -3.0712    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0293   -0.9525    1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7636    0.4969    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6012    0.9381    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2504    0.5645    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054   -0.8689    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833    1.3776    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938    1.1408   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2548    1.8962   -2.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577    1.4898   -3.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845    1.8199   -1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    2.3413   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    2.6305   -2.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344    3.3099   -3.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    2.7003   -3.0148 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    1.6535   -2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    0.1901   -2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008   -0.5794   -1.5653 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -1.8025   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -2.3795   -1.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -2.5972   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -1.7257    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -0.6170    0.8723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    0.5632    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    1.4331    1.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    1.1686    0.1219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0105    2.2582   -0.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910    1.7108    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842    2.7632    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    2.4849    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.6300    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340   -0.2721    0.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6598   -1.5255    1.6344 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4102   -1.3513    3.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296   -3.0478    1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3069   -1.3406    1.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9283    0.0635    1.9852 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.4290    0.1252    3.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4214    1.4515    1.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6129    0.0117    1.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1016    0.3886    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5879    0.3372    0.7064 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1527    0.7152   -0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5180    0.5429   -0.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.3740    0.7712   -1.3212 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1113    1.5096   -2.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1643    1.4930   -3.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1371    0.7295   -2.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4096    0.3645   -3.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8999    0.8383   -4.3408 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0978   -0.4280   -2.2576 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5752   -0.8492   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3412   -0.5068   -0.6734 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6212    0.2913   -1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6285   -0.7898    0.4364 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.4253   -0.7944    1.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1756   -1.0401    0.8855 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1590   -1.4806    2.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4710   -3.0043    2.2672 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.0882   -2.9043    2.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4303   -3.9378    3.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5039   -3.7646    0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7254   -1.9454    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0984   -2.4805   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2977   -2.0950    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0372    0.1525    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0110    1.3950   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2827    0.1207   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1363    0.0528   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    0.6819   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9851   -0.9036   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7294   -0.5170    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1080   -2.0915    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3683    0.0361   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7526   -1.5974   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5327   -1.5542   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2271   -3.2183    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7261   -3.6742    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2797   -3.4398   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9498   -1.0723    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2509   -1.5148    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7036    1.0500    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5893    0.8832    2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6332    2.0502    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    0.5789   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    0.9979    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8070   -0.9765    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9253   -1.2492    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536   -1.5232    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2261    1.0432    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4060    2.4204    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620    1.3744   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0970    0.0337   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    2.9931   -2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099    0.5252   -3.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    0.7422   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848    2.9390   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    1.5231    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    3.0281   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    1.9629   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    1.7957   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -0.1920   -2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318    0.0679   -3.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -2.8346   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -3.4648   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -3.0457    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -1.4161   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -2.3862    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    2.0149    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    0.4201   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    2.4978   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446    3.5649    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    3.2352    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646    2.3098    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    3.1110   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    3.1096    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995    1.8339   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834    1.0017    2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    0.0771    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583   -3.3044    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1939    2.1648    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7781    1.3969    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7144   -0.3854   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0044    1.0679    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7163    1.3141    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1735    2.0531   -2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2407    1.8097   -4.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9411    0.2014   -5.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2436   -1.4907   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9769   -1.5969   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8403    0.1171    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6930   -1.7485    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7019   -3.3735    4.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3859   -4.2148    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 51 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 66 69  1  0
 64 49  1  0
 61 52  1  0
 61 55  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  2 73  1  0
  3 74  1  0
  3 75  1  0
  3 76  1  0
  4 77  1  0
  4 78  1  0
  5 79  1  0
  5 80  1  0
  6 81  1  0
  6 82  1  0
  7 83  1  0
  8 84  1  0
  8 85  1  0
  8 86  1  0
  9 87  1  0
  9 88  1  0
 10 89  1  0
 10 90  1  0
 11 91  1  0
 11 92  1  0
 12 93  1  0
 13 94  1  0
 13 95  1  0
 13 96  1  0
 14 97  1  0
 14 98  1  0
 15 99  1  0
 15100  1  0
 16101  1  0
 17102  1  0
 18103  1  0
 19104  1  0
 19105  1  0
 19106  1  0
 23107  1  0
 23108  1  0
 24109  1  0
 24110  1  0
 27111  1  0
 28112  1  0
 28113  1  0
 29114  1  0
 29115  1  0
 32116  1  0
 33117  1  6
 34118  1  0
 36119  1  0
 36120  1  0
 36121  1  0
 37122  1  0
 37123  1  0
 37124  1  0
 38125  1  0
 38126  1  0
 42127  1  0
 46128  1  0
 48129  1  0
 48130  1  0
 49131  1  1
 51132  1  1
 53133  1  0
 57134  1  0
 57135  1  0
 59136  1  0
 62137  1  6
 63138  1  0
 64139  1  6
 68140  1  0
 69141  1  0
M  END
Download

PDB for HMDB0062353 (3-hydroxypristanoyl-CoA)

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      42.307 -24.084   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      43.641 -23.314   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      43.641 -24.854   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.307 -22.544   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.974 -23.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.640 -22.544   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      38.306 -23.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.972 -22.544   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.306 -24.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      44.975 -22.544   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.308 -23.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.642 -22.544   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      48.976 -23.314   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      47.642 -24.084   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      48.976 -24.854   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      50.309 -22.544   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      51.643 -23.314   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      52.977 -22.544   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      51.643 -21.774   0.000  0.00  0.00           H+0
HETATM   20  O   UNK     0      52.977 -21.004   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      54.310 -23.314   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      52.977 -24.084   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      54.310 -24.854   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      55.644 -22.544   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      55.644 -21.004   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      56.978 -23.314   0.000  0.00  0.00           S+0
HETATM   27  C   UNK     0      58.311 -22.544   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      59.645 -23.314   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      60.979 -22.544   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      62.312 -23.314   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      62.312 -24.854   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      63.646 -22.544   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      64.980 -23.314   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      66.313 -22.544   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      67.647 -23.314   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      67.647 -24.854   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      68.981 -22.544   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      68.981 -24.084   0.000  0.00  0.00           H+0
HETATM   39  O   UNK     0      70.314 -23.314   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      68.981 -21.004   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      70.521 -21.004   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      67.441 -21.004   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      68.981 -19.464   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      70.314 -18.694   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0      70.314 -17.154   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0      71.854 -17.154   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      68.774 -17.154   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      70.314 -15.614   0.000  0.00  0.00           O+0
HETATM   49  P   UNK     0      71.648 -14.844   0.000  0.00  0.00           P+0
HETATM   50  O   UNK     0      72.418 -16.178   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      70.878 -13.510   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      72.982 -14.074   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      72.982 -12.534   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      74.316 -11.764   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0      74.396 -13.302   0.000  0.00  0.00           H+0
HETATM   56  O   UNK     0      74.476 -10.232   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      75.983  -9.912   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0      77.521  -9.832   0.000  0.00  0.00           H+0
HETATM   59  N   UNK     0      76.609  -8.505   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      75.839  -7.172   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      76.870  -6.027   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      78.277  -6.654   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      79.683  -6.027   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      79.844  -4.496   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      80.929  -6.932   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      80.768  -8.464   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      79.361  -9.090   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      78.116  -8.185   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      76.753 -11.246   0.000  0.00  0.00           C+0
HETATM   70  H   UNK     0      77.305 -12.684   0.000  0.00  0.00           H+0
HETATM   71  O   UNK     0      78.284 -11.407   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      75.722 -12.390   0.000  0.00  0.00           C+0
HETATM   73  H   UNK     0      75.402 -10.884   0.000  0.00  0.00           H+0
HETATM   74  O   UNK     0      76.043 -13.897   0.000  0.00  0.00           O+0
HETATM   75  P   UNK     0      74.898 -14.927   0.000  0.00  0.00           P+0
HETATM   76  O   UNK     0      73.868 -13.783   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      75.929 -16.072   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      73.754 -15.958   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   10                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56   72                                             
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   59   69                                             
CONECT   58   57                                                            
CONECT   59   57   60   68                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   68                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   59   62                                                  
CONECT   69   57   70   71   72                                             
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   69   54   73   74                                             
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   76   77   78                                             
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   75                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END
Download

3D PDB for HMDB0062353 (3-hydroxypristanoyl-CoA)

COMPND    HMDB0062353
HETATM    1  C1  UNL     1      16.624  -1.836   0.530  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.204  -0.411   0.265  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.246   0.302  -0.556  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.913  -0.383  -0.493  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.790  -1.071   0.298  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.555  -0.989  -0.537  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.331  -1.618   0.108  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.661  -3.071   0.345  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.029  -0.953   1.439  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.764   0.497   1.311  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.601   0.938   0.502  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.250   0.565   0.984  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.905  -0.869   1.100  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.183   1.378   0.230  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.194   1.141  -1.223  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.255   1.896  -2.052  1.00  0.00           C  
HETATM   17  O1  UNL     1       6.458   1.490  -3.406  1.00  0.00           O  
HETATM   18  C17 UNL     1       4.785   1.820  -1.824  1.00  0.00           C  
HETATM   19  C18 UNL     1       4.383   2.341  -0.480  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.056   2.630  -2.852  1.00  0.00           C  
HETATM   21  O2  UNL     1       4.734   3.310  -3.658  1.00  0.00           O  
HETATM   22  S1  UNL     1       2.341   2.700  -3.015  1.00  0.00           S  
HETATM   23  C20 UNL     1       1.316   1.653  -2.033  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.412   0.190  -2.398  1.00  0.00           C  
HETATM   25  N1  UNL     1       0.501  -0.579  -1.565  1.00  0.00           N  
HETATM   26  C22 UNL     1       0.713  -1.802  -1.223  1.00  0.00           C  
HETATM   27  O3  UNL     1       1.886  -2.380  -1.694  1.00  0.00           O  
HETATM   28  C23 UNL     1      -0.204  -2.597  -0.382  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.348  -1.726   0.080  1.00  0.00           C  
HETATM   30  N2  UNL     1      -0.953  -0.617   0.872  1.00  0.00           N  
HETATM   31  C25 UNL     1      -1.390   0.563   0.911  1.00  0.00           C  
HETATM   32  O4  UNL     1      -0.759   1.433   1.836  1.00  0.00           O  
HETATM   33  C26 UNL     1      -2.473   1.169   0.122  1.00  0.00           C  
HETATM   34  O5  UNL     1      -2.010   2.258  -0.641  1.00  0.00           O  
HETATM   35  C27 UNL     1      -3.591   1.711   0.988  1.00  0.00           C  
HETATM   36  C28 UNL     1      -2.984   2.763   1.915  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.548   2.485   0.090  1.00  0.00           C  
HETATM   38  C30 UNL     1      -4.287   0.630   1.743  1.00  0.00           C  
HETATM   39  O6  UNL     1      -4.834  -0.272   0.862  1.00  0.00           O  
HETATM   40  P1  UNL     1      -5.660  -1.526   1.634  1.00  0.00           P  
HETATM   41  O7  UNL     1      -5.410  -1.351   3.127  1.00  0.00           O  
HETATM   42  O8  UNL     1      -5.130  -3.048   1.202  1.00  0.00           O  
HETATM   43  O9  UNL     1      -7.307  -1.341   1.293  1.00  0.00           O  
HETATM   44  P2  UNL     1      -7.928   0.063   1.985  1.00  0.00           P  
HETATM   45  O10 UNL     1      -7.429   0.125   3.416  1.00  0.00           O  
HETATM   46  O11 UNL     1      -7.421   1.451   1.163  1.00  0.00           O  
HETATM   47  O12 UNL     1      -9.613   0.012   1.926  1.00  0.00           O  
HETATM   48  C31 UNL     1     -10.102   0.389   0.684  1.00  0.00           C  
HETATM   49  C32 UNL     1     -11.588   0.337   0.706  1.00  0.00           C  
HETATM   50  O13 UNL     1     -12.153   0.715  -0.533  1.00  0.00           O  
HETATM   51  C33 UNL     1     -13.518   0.543  -0.208  1.00  0.00           C  
HETATM   52  N3  UNL     1     -14.374   0.771  -1.321  1.00  0.00           N  
HETATM   53  C34 UNL     1     -14.111   1.510  -2.414  1.00  0.00           C  
HETATM   54  N4  UNL     1     -15.164   1.493  -3.251  1.00  0.00           N  
HETATM   55  C35 UNL     1     -16.137   0.729  -2.698  1.00  0.00           C  
HETATM   56  C36 UNL     1     -17.410   0.365  -3.097  1.00  0.00           C  
HETATM   57  N5  UNL     1     -17.900   0.838  -4.341  1.00  0.00           N  
HETATM   58  N6  UNL     1     -18.098  -0.428  -2.258  1.00  0.00           N  
HETATM   59  C37 UNL     1     -17.575  -0.849  -1.081  1.00  0.00           C  
HETATM   60  N7  UNL     1     -16.341  -0.507  -0.673  1.00  0.00           N  
HETATM   61  C38 UNL     1     -15.621   0.291  -1.497  1.00  0.00           C  
HETATM   62  C39 UNL     1     -13.629  -0.790   0.436  1.00  0.00           C  
HETATM   63  O14 UNL     1     -14.425  -0.794   1.570  1.00  0.00           O  
HETATM   64  C40 UNL     1     -12.176  -1.040   0.886  1.00  0.00           C  
HETATM   65  O15 UNL     1     -12.159  -1.481   2.207  1.00  0.00           O  
HETATM   66  P3  UNL     1     -11.471  -3.004   2.267  1.00  0.00           P  
HETATM   67  O16 UNL     1     -10.088  -2.904   2.824  1.00  0.00           O  
HETATM   68  O17 UNL     1     -12.430  -3.938   3.335  1.00  0.00           O  
HETATM   69  O18 UNL     1     -11.504  -3.765   0.753  1.00  0.00           O  
HETATM   70  H1  UNL     1      17.725  -1.945   0.438  1.00  0.00           H  
HETATM   71  H2  UNL     1      16.098  -2.481  -0.228  1.00  0.00           H  
HETATM   72  H3  UNL     1      16.298  -2.095   1.556  1.00  0.00           H  
HETATM   73  H4  UNL     1      16.037   0.152   1.213  1.00  0.00           H  
HETATM   74  H5  UNL     1      17.011   1.395  -0.476  1.00  0.00           H  
HETATM   75  H6  UNL     1      18.283   0.121  -0.183  1.00  0.00           H  
HETATM   76  H7  UNL     1      17.136   0.053  -1.628  1.00  0.00           H  
HETATM   77  H8  UNL     1      14.586   0.682  -0.646  1.00  0.00           H  
HETATM   78  H9  UNL     1      14.985  -0.904  -1.462  1.00  0.00           H  
HETATM   79  H10 UNL     1      13.729  -0.517   1.251  1.00  0.00           H  
HETATM   80  H11 UNL     1      14.108  -2.091   0.521  1.00  0.00           H  
HETATM   81  H12 UNL     1      12.368   0.036  -0.881  1.00  0.00           H  
HETATM   82  H13 UNL     1      12.753  -1.597  -1.467  1.00  0.00           H  
HETATM   83  H14 UNL     1      10.533  -1.554  -0.628  1.00  0.00           H  
HETATM   84  H15 UNL     1      12.227  -3.218   1.289  1.00  0.00           H  
HETATM   85  H16 UNL     1      10.726  -3.674   0.340  1.00  0.00           H  
HETATM   86  H17 UNL     1      12.280  -3.440  -0.509  1.00  0.00           H  
HETATM   87  H18 UNL     1      11.950  -1.072   2.066  1.00  0.00           H  
HETATM   88  H19 UNL     1      10.251  -1.515   1.951  1.00  0.00           H  
HETATM   89  H20 UNL     1      11.704   1.050   1.013  1.00  0.00           H  
HETATM   90  H21 UNL     1      10.589   0.883   2.365  1.00  0.00           H  
HETATM   91  H22 UNL     1       9.633   2.050   0.417  1.00  0.00           H  
HETATM   92  H23 UNL     1       9.685   0.579  -0.563  1.00  0.00           H  
HETATM   93  H24 UNL     1       8.165   0.998   2.054  1.00  0.00           H  
HETATM   94  H25 UNL     1       6.807  -0.977   0.814  1.00  0.00           H  
HETATM   95  H26 UNL     1       7.925  -1.249   2.152  1.00  0.00           H  
HETATM   96  H27 UNL     1       8.454  -1.523   0.408  1.00  0.00           H  
HETATM   97  H28 UNL     1       6.226   1.043   0.718  1.00  0.00           H  
HETATM   98  H29 UNL     1       7.406   2.420   0.474  1.00  0.00           H  
HETATM   99  H30 UNL     1       8.262   1.374  -1.571  1.00  0.00           H  
HETATM  100  H31 UNL     1       7.097   0.034  -1.472  1.00  0.00           H  
HETATM  101  H32 UNL     1       6.583   2.993  -2.093  1.00  0.00           H  
HETATM  102  H33 UNL     1       6.210   0.525  -3.485  1.00  0.00           H  
HETATM  103  H34 UNL     1       4.502   0.742  -1.939  1.00  0.00           H  
HETATM  104  H35 UNL     1       5.185   2.939  -0.007  1.00  0.00           H  
HETATM  105  H36 UNL     1       4.031   1.523   0.155  1.00  0.00           H  
HETATM  106  H37 UNL     1       3.472   3.028  -0.577  1.00  0.00           H  
HETATM  107  H38 UNL     1       0.237   1.963  -2.147  1.00  0.00           H  
HETATM  108  H39 UNL     1       1.542   1.796  -0.938  1.00  0.00           H  
HETATM  109  H40 UNL     1       2.418  -0.192  -2.266  1.00  0.00           H  
HETATM  110  H41 UNL     1       1.032   0.068  -3.441  1.00  0.00           H  
HETATM  111  H42 UNL     1       2.502  -2.835  -1.031  1.00  0.00           H  
HETATM  112  H43 UNL     1      -0.614  -3.465  -0.950  1.00  0.00           H  
HETATM  113  H44 UNL     1       0.321  -3.046   0.499  1.00  0.00           H  
HETATM  114  H45 UNL     1      -1.968  -1.416  -0.791  1.00  0.00           H  
HETATM  115  H46 UNL     1      -1.988  -2.386   0.731  1.00  0.00           H  
HETATM  116  H47 UNL     1       0.004   2.015   1.570  1.00  0.00           H  
HETATM  117  H48 UNL     1      -2.846   0.420  -0.593  1.00  0.00           H  
HETATM  118  H49 UNL     1      -1.131   2.498  -0.253  1.00  0.00           H  
HETATM  119  H50 UNL     1      -3.745   3.565   2.091  1.00  0.00           H  
HETATM  120  H51 UNL     1      -2.154   3.235   1.358  1.00  0.00           H  
HETATM  121  H52 UNL     1      -2.665   2.310   2.874  1.00  0.00           H  
HETATM  122  H53 UNL     1      -3.954   3.111  -0.593  1.00  0.00           H  
HETATM  123  H54 UNL     1      -5.217   3.110   0.742  1.00  0.00           H  
HETATM  124  H55 UNL     1      -5.200   1.834  -0.498  1.00  0.00           H  
HETATM  125  H56 UNL     1      -4.983   1.002   2.513  1.00  0.00           H  
HETATM  126  H57 UNL     1      -3.486   0.077   2.314  1.00  0.00           H  
HETATM  127  H58 UNL     1      -5.358  -3.304   0.273  1.00  0.00           H  
HETATM  128  H59 UNL     1      -7.194   2.165   1.801  1.00  0.00           H  
HETATM  129  H60 UNL     1      -9.778   1.397   0.372  1.00  0.00           H  
HETATM  130  H61 UNL     1      -9.714  -0.385  -0.036  1.00  0.00           H  
HETATM  131  H62 UNL     1     -12.004   1.068   1.430  1.00  0.00           H  
HETATM  132  H63 UNL     1     -13.716   1.314   0.574  1.00  0.00           H  
HETATM  133  H64 UNL     1     -13.173   2.053  -2.607  1.00  0.00           H  
HETATM  134  H65 UNL     1     -18.241   1.810  -4.510  1.00  0.00           H  
HETATM  135  H66 UNL     1     -17.941   0.201  -5.176  1.00  0.00           H  
HETATM  136  H67 UNL     1     -18.244  -1.491  -0.492  1.00  0.00           H  
HETATM  137  H68 UNL     1     -13.977  -1.597  -0.233  1.00  0.00           H  
HETATM  138  H69 UNL     1     -14.840   0.117   1.612  1.00  0.00           H  
HETATM  139  H70 UNL     1     -11.693  -1.749   0.207  1.00  0.00           H  
HETATM  140  H71 UNL     1     -12.702  -3.373   4.095  1.00  0.00           H  
HETATM  141  H72 UNL     1     -12.386  -4.215   0.640  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3    4   73
CONECT    3   74   75   76
CONECT    4    5   77   78
CONECT    5    6   79   80
CONECT    6    7   81   82
CONECT    7    8    9   83
CONECT    8   84   85   86
CONECT    9   10   87   88
CONECT   10   11   89   90
CONECT   11   12   91   92
CONECT   12   13   14   93
CONECT   13   94   95   96
CONECT   14   15   97   98
CONECT   15   16   99  100
CONECT   16   17   18  101
CONECT   17  102
CONECT   18   19   20  103
CONECT   19  104  105  106
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24  107  108
CONECT   24   25  109  110
CONECT   25   26   26
CONECT   26   27   28
CONECT   27  111
CONECT   28   29  112  113
CONECT   29   30  114  115
CONECT   30   31   31
CONECT   31   32   33
CONECT   32  116
CONECT   33   34   35  117
CONECT   34  118
CONECT   35   36   37   38
CONECT   36  119  120  121
CONECT   37  122  123  124
CONECT   38   39  125  126
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  127
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  128
CONECT   47   48
CONECT   48   49  129  130
CONECT   49   50   64  131
CONECT   50   51
CONECT   51   52   62  132
CONECT   52   53   61
CONECT   53   54   54  133
CONECT   54   55
CONECT   55   56   56   61
CONECT   56   57   58
CONECT   57  134  135
CONECT   58   59   59
CONECT   59   60  136
CONECT   60   61   61
CONECT   62   63   64  137
CONECT   63  138
CONECT   64   65  139
CONECT   65   66
CONECT   66   67   67   68   69
CONECT   68  140
CONECT   69  141
END
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SMILES for HMDB0062353 (3-hydroxypristanoyl-CoA)

[H]C(C)(CCCC(C)C)CCCC([H])(C)CCC([H])(O)C([H])(C)C(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)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
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INCHI for HMDB0062353 (3-hydroxypristanoyl-CoA)

InChI=1S/C40H72N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-29,32-34,38,48,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25?,26?,27?,28?,29-,32-,33-,34+,38-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Hydroxy-2,6,10,14-tetramethylpentadecanoyl-CoAChEBI
3-Hydroxy-2,6,10,14-tetramethylpentadecanoyl-coenzyme AChEBI
3-Hydroxypristanoyl-coenzyme AChEBI
Chemical FormulaC40H72N7O18P3S
Average Molecular Weight1064.03
Monoisotopic Molecular Weight1063.386740674
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)-2-hydroxy-N-[2-({2-[(3-hydroxy-2,6,10,14-tetramethylpentadecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-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]-2-hydroxy-N-[2-({2-[(3-hydroxy-2,6,10,14-tetramethylpentadecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid
CAS Registry NumberNot Available
SMILES
[H]C(C)(CCCC(C)C)CCCC([H])(C)CCC([H])(O)C([H])(C)C(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)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/C40H72N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-29,32-34,38,48,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25?,26?,27?,28?,29-,32-,33-,34+,38-/m1/s1
InChI KeyOQWHTSXXBMVROE-VDRJVRINSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Diterpenoid
  • Pentose phosphate
  • Ribonucleoside 3'-phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Pentose monosaccharide
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Organic phosphoric acid derivative
  • Imidolactam
  • Alkyl phosphate
  • Pyrimidine
  • Phosphoric acid ester
  • Monosaccharide
  • Fatty amide
  • N-substituted imidazole
  • N-acyl-amine
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Thiocarboxylic acid ester
  • Amino acid or derivatives
  • Carbothioic s-ester
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Oxacycle
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Primary amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Alcohol
  • Amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility1.97 g/lALOGPS
LogP2.05ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.42ALOGPS
logP1.96ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.16ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area390.84 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity252.83 m³·mol⁻¹ChemAxon
Polarizability104.43 ųChemAxon
Number of Rings3ChemAxon
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]-307.46830932474
DeepCCS[M+Na]+281.21430932474
AllCCS[M+H]+308.032859911
AllCCS[M+H-H2O]+308.532859911
AllCCS[M+NH4]+307.532859911
AllCCS[M+Na]+307.432859911
AllCCS[M-H]-295.732859911
AllCCS[M+Na-2H]-302.032859911
AllCCS[M+HCOO]-308.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxypristanoyl-CoA 10V, Positive-QTOFsplash10-000i-5905510200-c14b91201526301c3f782017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxypristanoyl-CoA 20V, Positive-QTOFsplash10-0079-1915220000-bb154b33f119160d0b162017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxypristanoyl-CoA 40V, Positive-QTOFsplash10-000i-1902200000-58e77649dcaaecd658d92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxypristanoyl-CoA 10V, Negative-QTOFsplash10-00o1-9760231700-071759dc3a9fc463fed92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxypristanoyl-CoA 20V, Negative-QTOFsplash10-001i-5920210100-d46f9a7d56e55ac04ef72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxypristanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-e4c431dc49c5c33c66482017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxypristanoyl-CoA 10V, Negative-QTOFsplash10-03di-9000000010-01a494dc6cc6da697a972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxypristanoyl-CoA 20V, Negative-QTOFsplash10-01tc-9110102100-f53c15bfff16ba2063762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxypristanoyl-CoA 40V, Negative-QTOFsplash10-00n0-9001512402-b4b3d93fc1a4a1c0efe22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxypristanoyl-CoA 10V, Positive-QTOFsplash10-03di-9000000002-5760318fd1e8af9010f42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxypristanoyl-CoA 20V, Positive-QTOFsplash10-0ue9-5000000009-2df79ade462248b3861a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxypristanoyl-CoA 40V, Positive-QTOFsplash10-0a4i-0000390000-e9fe3570d73291145c9b2021-09-22Wishart 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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56927993
PDB IDNot Available
ChEBI ID63914
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.