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Showing metabocard for 3-Hydroxydocosanoyl-CoA (HMDB0060216)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:07:51 UTC
Update Date2022-03-07 03:17:41 UTC
HMDB IDHMDB0060216
Secondary Accession Numbers
  • HMDB60216
Metabolite Identification
Common Name3-Hydroxydocosanoyl-CoA
Description3-Hydroxydocosanoyl-CoA, also known as 3-hydroxybehenoyl-CoA, belongs to the class of organic compounds known as very-long-chain (3R)-3-hydroxyacyl-CoAs. These are organic compounds containing an (R)-3-hydroxyl acylated coenzyme A derivative, to which the acyl chain carries at least 22 carbon atoms. 3-Hydroxydocosanoyl-CoA is a strong basic compound (based on its pKa).
Structure
Data?1583257552
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060216 (3-Hydroxydocosanoyl-CoA)


  Mrv1652306222023412D          

 78 80  0  0  1  0            999 V2000
    2.2994   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2730   29.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6230   29.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7296   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4441   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1585   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8730   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5875   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3020   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0164   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7309   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4454   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1598   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5901   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3046   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4467   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7322   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5888   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5914   33.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4480   29.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7627   35.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1221   36.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8743   28.3454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.3059   34.1204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8756   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3033   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4278   36.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6116   34.3979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.0595   33.7848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4480   28.3454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.1815   37.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3416   36.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7335   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1991   35.1124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4480   29.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2677   38.0141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1611   28.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0190   28.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8489   36.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0090   35.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6741   37.1936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5346   35.8661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8743   29.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8756   27.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3033   29.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4320   34.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1624   27.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7335   27.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0659   33.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1700   31.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0049   31.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2894   31.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4644   33.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9874   31.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3374   31.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5914   32.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1624   30.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3921   34.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2311   32.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1624   32.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6180   32.4258    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.8769   32.4704    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.1624   31.2329    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.0177   27.9329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8743   27.5204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.3490   33.2965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9072   33.6277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8880   34.5918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7335   28.7579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.0229   35.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
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 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
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 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 31 21  1  0  0  0  0
 31 26  1  0  0  0  0
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 34 26  1  0  0  0  0
 37 32  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 28  1  0  0  0  0
 43 38  1  0  0  0  0
 44 39  1  0  0  0  0
 45 24  1  4  0  0  0
 45 33  2  0  0  0  0
 46 23  1  4  0  0  0
 46 41  2  0  0  0  0
 47 29  2  0  0  0  0
 47 39  1  0  0  0  0
 48 29  1  0  0  0  0
 48 40  2  0  0  0  0
 49 30  2  0  0  0  0
 49 35  1  0  0  0  0
 50 30  1  0  0  0  0
 50 40  1  0  0  0  0
 42 50  1  1  0  0  0
 31 51  1  6  0  0  0
 52 33  1  0  0  0  0
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 36 54  1  6  0  0  0
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 37 67  1  1  0  0  0
 69 57  1  0  0  0  0
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 70 60  1  0  0  0  0
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 70 68  1  0  0  0  0
 71 62  1  0  0  0  0
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 36 75  1  1  0  0  0
 37 76  1  1  0  0  0
 38 77  1  6  0  0  0
 42 78  1  6  0  0  0
M  END
Download

3D MOL for HMDB0060216 (3-Hydroxydocosanoyl-CoA)

HMDB0060216
     RDKit          3D
3-Hydroxydocosanoyl-CoA
150152  0  0  0  0  0  0  0  0999 V2000
   22.9717    0.3543    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9609   -0.6149    1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5981    0.0337    1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0357    0.5998    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6978    1.2464    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6686    0.2706    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3234    0.9130    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2663    0.0129    1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0034   -1.2232    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5502   -1.1162   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1956   -0.4146   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9549   -0.4435   -1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7673    0.1543   -2.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4092   -0.2700   -2.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9242    0.1211   -0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727   -0.5655   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465   -0.2595   -1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150   -1.0584   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6277   -0.7056    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    0.6884    0.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8893    1.6888   -0.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    0.6696   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    1.9192   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    3.0063   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    1.7055   -1.8645 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -0.0483   -2.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -0.5578   -2.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -0.2363   -2.4893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -0.5137   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -1.0333   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -0.1647   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -0.0473    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    0.1792    0.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1100    0.4693    2.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2087    0.6044    1.5931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5723    1.3301    2.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9012   -0.7488    1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5760   -1.3364    3.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3238   -1.7185    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3515   -0.5930    1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9687    0.3222    2.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6046    0.3551    1.8774 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.0946    1.7474    2.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4495   -0.7906    2.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7999   -0.0638    0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5577    1.2933   -0.7013 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.5131    0.9964   -1.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0403    2.6197    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0361    1.6468   -1.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0052    1.8211   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3712    2.1182   -1.1318 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.7069    1.0586   -1.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6668    0.2875   -1.3525 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.1750   -1.0652   -1.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1790   -1.5606   -1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9312   -2.8253   -1.5498 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7664   -3.1320   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9497   -4.3047    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1395   -5.4452   -0.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9088   -4.2773    1.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6492   -3.1843    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4743   -2.0566    0.6043 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5430   -2.0180   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0986    0.9368   -0.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
  -18.5092    1.0843   -0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4199    2.2678   -0.1039 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.2742    3.3379   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5050    4.2029    1.1815 P   0  0  0  0  0  5  0  0  0  0  0  0
  -16.6162    5.3778    1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1527    4.5590    1.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1640    3.1202    2.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9069   -0.2443    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6956    0.8399    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2653    1.0792    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8468   -1.3986    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0060216 (3-Hydroxydocosanoyl-CoA)


  Mrv1652306222023412D          

 78 80  0  0  1  0            999 V2000
    2.2994   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2730   29.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6230   29.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7296   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4441   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1585   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8730   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5875   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3020   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3046   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7322   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5914   33.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7627   35.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1221   36.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8743   28.3454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   28.6116   34.3979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   24.4480   29.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2677   38.0141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5346   35.8661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8743   29.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8756   27.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4644   33.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3374   31.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5914   32.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6180   32.4258    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.8769   32.4704    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0177   27.9329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 42 36  1  0  0  0  0
 43  2  1  0  0  0  0
 43  3  1  0  0  0  0
 43 28  1  0  0  0  0
 43 38  1  0  0  0  0
 44 39  1  0  0  0  0
 45 24  1  4  0  0  0
 45 33  2  0  0  0  0
 46 23  1  4  0  0  0
 46 41  2  0  0  0  0
 47 29  2  0  0  0  0
 47 39  1  0  0  0  0
 48 29  1  0  0  0  0
 48 40  2  0  0  0  0
 49 30  2  0  0  0  0
 49 35  1  0  0  0  0
 50 30  1  0  0  0  0
 50 40  1  0  0  0  0
 42 50  1  1  0  0  0
 31 51  1  6  0  0  0
 52 33  1  0  0  0  0
 53 34  2  0  0  0  0
 36 54  1  6  0  0  0
 38 55  1  6  0  0  0
 56 41  1  0  0  0  0
 64 27  1  0  0  0  0
 65 28  1  0  0  0  0
 66 32  1  0  0  0  0
 66 42  1  0  0  0  0
 37 67  1  1  0  0  0
 69 57  1  0  0  0  0
 69 58  1  0  0  0  0
 69 59  2  0  0  0  0
 69 67  1  0  0  0  0
 70 60  1  0  0  0  0
 70 61  2  0  0  0  0
 70 64  1  0  0  0  0
 70 68  1  0  0  0  0
 71 62  1  0  0  0  0
 71 63  2  0  0  0  0
 71 65  1  0  0  0  0
 71 68  1  0  0  0  0
 72 25  1  0  0  0  0
 72 34  1  0  0  0  0
 31 73  1  6  0  0  0
 32 74  1  6  0  0  0
 36 75  1  1  0  0  0
 37 76  1  1  0  0  0
 38 77  1  6  0  0  0
 42 78  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0060216

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O)(CCCCCCCCCCCCCCCCCCC)CC(=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/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t31-,32-,36-,37-,38+,42-/m1/s1

> <INCHI_KEY>
VNJQSRVXTRJVAZ-ZUIQSSPPSA-N

> <FORMULA>
C43H78N7O18P3S

> <MOLECULAR_WEIGHT>
1106.102

> <EXACT_MASS>
1105.433688953

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
116.15288945534988

> <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-{[(3R)-3-hydroxydocosanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.670857956384197

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.891680599903744

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820199127789329

> <JCHEM_PKA_STRONGEST_BASIC>
4.159816760494638

> <JCHEM_POLAR_SURFACE_AREA>
390.8400000000001

> <JCHEM_REFRACTIVITY>
266.8128000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-01 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-{[(3R)-3-hydroxydocosanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060216 (3-Hydroxydocosanoyl-CoA)

HMDB0060216
     RDKit          3D
3-Hydroxydocosanoyl-CoA
150152  0  0  0  0  0  0  0  0999 V2000
   22.9717    0.3543    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9609   -0.6149    1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5981    0.0337    1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0357    0.5998    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6978    1.2464    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6686    0.2706    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3234    0.9130    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2663    0.0129    1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0034   -1.2232    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5502   -1.1162   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1956   -0.4146   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9549   -0.4435   -1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7673    0.1543   -2.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4092   -0.2700   -2.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9242    0.1211   -0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727   -0.5655   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465   -0.2595   -1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150   -1.0584   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6277   -0.7056    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    0.6884    0.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8893    1.6888   -0.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    0.6696   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    1.9192   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    3.0063   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    1.7055   -1.8645 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -0.0483   -2.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -0.5578   -2.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -0.2363   -2.4893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -0.5137   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -1.0333   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -0.1647   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -0.0473    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    0.1792    0.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7243    0.4176    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1100    0.4693    2.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2087    0.6044    1.5931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5723    1.3301    2.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9012   -0.7488    1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5760   -1.3364    3.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3238   -1.7185    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3515   -0.5930    1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9687    0.3222    2.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6046    0.3551    1.8774 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.0946    1.7474    2.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4495   -0.7906    2.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7999   -0.0638    0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5577    1.2933   -0.7013 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.5131    0.9964   -1.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0403    2.6197    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0361    1.6468   -1.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0052    1.8211   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3712    2.1182   -1.1318 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.7069    1.0586   -1.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6668    0.2875   -1.3525 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.1750   -1.0652   -1.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1790   -1.5606   -1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9312   -2.8253   -1.5498 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7664   -3.1320   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9497   -4.3047    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1395   -5.4452   -0.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9088   -4.2773    1.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6492   -3.1843    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4743   -2.0566    0.6043 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5430   -2.0180   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0986    0.9368   -0.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
  -18.5092    1.0843   -0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4199    2.2678   -0.1039 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.2742    3.3379   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5050    4.2029    1.1815 P   0  0  0  0  0  5  0  0  0  0  0  0
  -16.6162    5.3778    1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1527    4.5590    1.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1640    3.1202    2.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9069   -0.2443    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6956    0.8399    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2653    1.0792    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8468   -1.3986    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3607   -1.1248    2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9634   -0.7686    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7655    0.7827    2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9843   -0.1671   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7427    1.4163    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3745    1.7112   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8149    2.0567    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6670   -0.6062    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0457   -0.1122    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0193    1.3084    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4200    1.7869    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5049   -0.2802    2.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3204    0.5988    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1560   -1.7373    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8240   -1.9937    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2465   -0.5475   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4283   -2.1067   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324   -1.1345    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1565    0.5845   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8545    0.0040   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0082   -1.5380   -2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8511    1.2861   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8521    0.0229   -3.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6508    0.2119   -2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2228   -1.3667   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5255   -0.0999    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6501    1.2269   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8069   -1.6684   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036   -0.4235    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3597    0.8132   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8582   -0.6587   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6863   -2.1200   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313   -1.1218   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488   -1.4799    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093   -0.7439    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516    0.8133    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    2.4974    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   -0.0968   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    0.3456   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -0.5108   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -0.4784   -2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -0.3800   -4.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -1.7010   -2.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    0.2420   -3.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423    0.7727   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266   -0.9483   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -0.9972    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    0.7540    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080    0.1635   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4597    1.1680    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2736    1.9890    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4742   -0.4718    3.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3329   -2.0691    3.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5898   -1.8460    3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2359   -1.7714    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6929   -1.5379   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7044   -2.7357    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9092   -1.5563    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4973   -0.1978    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1662   -1.1561    2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5754    3.4415    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0721    0.9909    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7012    2.7305    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1780    2.9922   -1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5253    0.2309   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6023   -1.0831   -2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5847   -6.3391   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0957   -5.4567    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4027   -3.2540    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9129    0.3415    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7460    1.9693   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9485    2.3666    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5883    4.1213    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2174    3.2266    2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 54 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
 69 72  1  0
 67 52  1  0
 64 55  1  0
 64 58  1  0
  1 73  1  0
  1 74  1  0
  1 75  1  0
  2 76  1  0
  2 77  1  0
  3 78  1  0
  3 79  1  0
  4 80  1  0
  4 81  1  0
  5 82  1  0
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  6 84  1  0
  6 85  1  0
  7 86  1  0
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  8 88  1  0
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 20112  1  1
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 39130  1  0
 40131  1  0
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 40133  1  0
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 41135  1  0
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 51138  1  0
 51139  1  0
 52140  1  6
 54141  1  6
 56142  1  0
 60143  1  0
 60144  1  0
 62145  1  0
 65146  1  1
 66147  1  0
 67148  1  1
 71149  1  0
 72150  1  0
M  END
Download

PDB for HMDB0060216 (3-Hydroxydocosanoyl-CoA)

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0       4.292  52.141   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      47.176  54.451   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      44.096  54.451   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.626  52.911   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.959  52.141   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.293  52.911   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.627  52.141   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.961  52.911   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.294  52.141   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.628  52.911   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.962  52.141   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.295  52.911   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.629  52.141   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.963  52.911   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.296  52.141   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.630  52.911   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.964  52.141   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.297  52.911   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.631  52.141   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.965  52.911   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.298  52.141   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.302  52.911   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.635  52.141   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.301  52.141   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.967  52.911   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.966  52.141   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      49.637  62.921   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.636  55.991   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      57.424  66.991   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      52.495  68.284   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.632  52.911   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      50.971  63.691   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.968  52.141   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.299  52.911   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      54.932  68.802   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      53.408  64.209   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      52.378  63.065   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      45.636  52.911   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      56.339  69.428   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      54.771  67.270   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      44.303  52.141   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      52.638  65.543   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.636  54.451   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      56.500  70.960   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      37.634  52.911   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      42.969  52.911   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      57.585  68.523   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      56.017  66.365   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      53.525  69.428   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      53.265  66.950   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0      29.632  54.451   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      38.968  50.601   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      32.299  54.451   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      54.940  64.049   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      46.970  52.141   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      44.303  50.601   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      50.523  61.673   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      52.584  59.384   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      50.409  59.498   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      49.074  59.278   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      47.534  61.945   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      48.510  58.301   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      45.430  58.301   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      49.637  61.381   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      46.970  56.761   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      51.132  65.223   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      52.698  61.559   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      46.970  59.841   0.000  0.00  0.00           O+0
HETATM   69  P   UNK     0      51.554  60.528   0.000  0.00  0.00           P+0
HETATM   70  P   UNK     0      48.304  60.611   0.000  0.00  0.00           P+0
HETATM   71  P   UNK     0      46.970  58.301   0.000  0.00  0.00           P+0
HETATM   72  S   UNK     0      33.633  52.141   0.000  0.00  0.00           S+0
HETATM   73  H   UNK     0      29.632  51.371   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      51.051  62.153   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      53.960  62.772   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      52.058  64.571   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      44.303  53.681   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      54.176  65.624   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   43                                                            
CONECT    3   43                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   31                                                       
CONECT   22   23   33                                                       
CONECT   23   22   46                                                       
CONECT   24   25   45                                                       
CONECT   25   24   72                                                       
CONECT   26   31   34                                                       
CONECT   27   32   64                                                       
CONECT   28   43   65                                                       
CONECT   29   47   48                                                       
CONECT   30   49   50                                                       
CONECT   31   21   26   51   73                                             
CONECT   32   27   37   66   74                                             
CONECT   33   22   45   52                                                  
CONECT   34   26   53   72                                                  
CONECT   35   39   40   49                                                  
CONECT   36   37   42   54   75                                             
CONECT   37   32   36   67   76                                             
CONECT   38   41   43   55   77                                             
CONECT   39   35   44   47                                                  
CONECT   40   35   48   50                                                  
CONECT   41   38   46   56                                                  
CONECT   42   36   50   66   78                                             
CONECT   43    2    3   28   38                                             
CONECT   44   39                                                            
CONECT   45   24   33                                                       
CONECT   46   23   41                                                       
CONECT   47   29   39                                                       
CONECT   48   29   40                                                       
CONECT   49   30   35                                                       
CONECT   50   30   40   42                                                  
CONECT   51   31                                                            
CONECT   52   33                                                            
CONECT   53   34                                                            
CONECT   54   36                                                            
CONECT   55   38                                                            
CONECT   56   41                                                            
CONECT   57   69                                                            
CONECT   58   69                                                            
CONECT   59   69                                                            
CONECT   60   70                                                            
CONECT   61   70                                                            
CONECT   62   71                                                            
CONECT   63   71                                                            
CONECT   64   27   70                                                       
CONECT   65   28   71                                                       
CONECT   66   32   42                                                       
CONECT   67   37   69                                                       
CONECT   68   70   71                                                       
CONECT   69   57   58   59   67                                             
CONECT   70   60   61   64   68                                             
CONECT   71   62   63   65   68                                             
CONECT   72   25   34                                                       
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   42                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END
Download

3D PDB for HMDB0060216 (3-Hydroxydocosanoyl-CoA)

COMPND    HMDB0060216
HETATM    1  C1  UNL     1      22.972   0.354   0.994  1.00  0.00           C  
HETATM    2  C2  UNL     1      21.961  -0.615   1.515  1.00  0.00           C  
HETATM    3  C3  UNL     1      20.598   0.034   1.769  1.00  0.00           C  
HETATM    4  C4  UNL     1      20.036   0.600   0.510  1.00  0.00           C  
HETATM    5  C5  UNL     1      18.698   1.246   0.689  1.00  0.00           C  
HETATM    6  C6  UNL     1      17.669   0.271   1.211  1.00  0.00           C  
HETATM    7  C7  UNL     1      16.323   0.913   1.359  1.00  0.00           C  
HETATM    8  C8  UNL     1      15.266   0.013   1.910  1.00  0.00           C  
HETATM    9  C9  UNL     1      15.003  -1.223   1.148  1.00  0.00           C  
HETATM   10  C10 UNL     1      14.550  -1.116  -0.246  1.00  0.00           C  
HETATM   11  C11 UNL     1      13.196  -0.415  -0.436  1.00  0.00           C  
HETATM   12  C12 UNL     1      12.955  -0.443  -1.903  1.00  0.00           C  
HETATM   13  C13 UNL     1      11.767   0.154  -2.503  1.00  0.00           C  
HETATM   14  C14 UNL     1      10.409  -0.270  -2.121  1.00  0.00           C  
HETATM   15  C15 UNL     1       9.924   0.121  -0.764  1.00  0.00           C  
HETATM   16  C16 UNL     1       8.573  -0.565  -0.561  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.546  -0.259  -1.602  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.315  -1.058  -1.248  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.628  -0.706   0.012  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.991   0.688   0.007  1.00  0.00           C  
HETATM   21  O1  UNL     1       5.889   1.689  -0.216  1.00  0.00           O  
HETATM   22  C21 UNL     1       3.753   0.670  -0.806  1.00  0.00           C  
HETATM   23  C22 UNL     1       2.990   1.919  -0.943  1.00  0.00           C  
HETATM   24  O2  UNL     1       3.311   3.006  -0.518  1.00  0.00           O  
HETATM   25  S1  UNL     1       1.402   1.705  -1.865  1.00  0.00           S  
HETATM   26  C23 UNL     1       1.195  -0.048  -2.099  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.083  -0.558  -2.896  1.00  0.00           C  
HETATM   28  N1  UNL     1      -1.230  -0.236  -2.489  1.00  0.00           N  
HETATM   29  C25 UNL     1      -1.741  -0.514  -1.202  1.00  0.00           C  
HETATM   30  O3  UNL     1      -1.006  -1.033  -0.344  1.00  0.00           O  
HETATM   31  C26 UNL     1      -3.153  -0.165  -0.947  1.00  0.00           C  
HETATM   32  C27 UNL     1      -3.570  -0.047   0.477  1.00  0.00           C  
HETATM   33  N2  UNL     1      -5.003   0.179   0.485  1.00  0.00           N  
HETATM   34  C28 UNL     1      -5.724   0.418   1.679  1.00  0.00           C  
HETATM   35  O4  UNL     1      -5.110   0.469   2.775  1.00  0.00           O  
HETATM   36  C29 UNL     1      -7.209   0.604   1.593  1.00  0.00           C  
HETATM   37  O5  UNL     1      -7.572   1.330   2.757  1.00  0.00           O  
HETATM   38  C30 UNL     1      -7.901  -0.749   1.738  1.00  0.00           C  
HETATM   39  C31 UNL     1      -7.576  -1.336   3.111  1.00  0.00           C  
HETATM   40  C32 UNL     1      -7.324  -1.719   0.739  1.00  0.00           C  
HETATM   41  C33 UNL     1      -9.352  -0.593   1.472  1.00  0.00           C  
HETATM   42  O6  UNL     1      -9.969   0.322   2.353  1.00  0.00           O  
HETATM   43  P1  UNL     1     -11.605   0.355   1.877  1.00  0.00           P  
HETATM   44  O7  UNL     1     -12.095   1.747   2.089  1.00  0.00           O  
HETATM   45  O8  UNL     1     -12.450  -0.791   2.819  1.00  0.00           O  
HETATM   46  O9  UNL     1     -11.800  -0.064   0.268  1.00  0.00           O  
HETATM   47  P2  UNL     1     -11.558   1.293  -0.701  1.00  0.00           P  
HETATM   48  O10 UNL     1     -10.513   0.996  -1.780  1.00  0.00           O  
HETATM   49  O11 UNL     1     -11.040   2.620   0.184  1.00  0.00           O  
HETATM   50  O12 UNL     1     -13.036   1.647  -1.444  1.00  0.00           O  
HETATM   51  C34 UNL     1     -14.005   1.821  -0.491  1.00  0.00           C  
HETATM   52  C35 UNL     1     -15.371   2.118  -1.132  1.00  0.00           C  
HETATM   53  O13 UNL     1     -15.707   1.059  -1.938  1.00  0.00           O  
HETATM   54  C36 UNL     1     -16.667   0.288  -1.353  1.00  0.00           C  
HETATM   55  N3  UNL     1     -16.175  -1.065  -1.173  1.00  0.00           N  
HETATM   56  C37 UNL     1     -15.179  -1.561  -1.924  1.00  0.00           C  
HETATM   57  N4  UNL     1     -14.931  -2.825  -1.550  1.00  0.00           N  
HETATM   58  C38 UNL     1     -15.766  -3.132  -0.567  1.00  0.00           C  
HETATM   59  C39 UNL     1     -15.950  -4.305   0.189  1.00  0.00           C  
HETATM   60  N5  UNL     1     -15.140  -5.445  -0.041  1.00  0.00           N  
HETATM   61  N6  UNL     1     -16.909  -4.277   1.127  1.00  0.00           N  
HETATM   62  C40 UNL     1     -17.649  -3.184   1.329  1.00  0.00           C  
HETATM   63  N7  UNL     1     -17.474  -2.057   0.604  1.00  0.00           N  
HETATM   64  C41 UNL     1     -16.543  -2.018  -0.338  1.00  0.00           C  
HETATM   65  C42 UNL     1     -17.099   0.937  -0.105  1.00  0.00           C  
HETATM   66  O14 UNL     1     -18.509   1.084  -0.152  1.00  0.00           O  
HETATM   67  C43 UNL     1     -16.420   2.268  -0.104  1.00  0.00           C  
HETATM   68  O15 UNL     1     -17.274   3.338  -0.225  1.00  0.00           O  
HETATM   69  P3  UNL     1     -17.505   4.203   1.182  1.00  0.00           P  
HETATM   70  O16 UNL     1     -16.616   5.378   1.375  1.00  0.00           O  
HETATM   71  O17 UNL     1     -19.153   4.559   1.322  1.00  0.00           O  
HETATM   72  O18 UNL     1     -17.164   3.120   2.468  1.00  0.00           O  
HETATM   73  H1  UNL     1      23.907  -0.244   0.813  1.00  0.00           H  
HETATM   74  H2  UNL     1      22.696   0.840   0.048  1.00  0.00           H  
HETATM   75  H3  UNL     1      23.265   1.079   1.795  1.00  0.00           H  
HETATM   76  H4  UNL     1      21.847  -1.399   0.702  1.00  0.00           H  
HETATM   77  H5  UNL     1      22.361  -1.125   2.405  1.00  0.00           H  
HETATM   78  H6  UNL     1      19.963  -0.769   2.203  1.00  0.00           H  
HETATM   79  H7  UNL     1      20.766   0.783   2.547  1.00  0.00           H  
HETATM   80  H8  UNL     1      19.984  -0.167  -0.292  1.00  0.00           H  
HETATM   81  H9  UNL     1      20.743   1.416   0.189  1.00  0.00           H  
HETATM   82  H10 UNL     1      18.375   1.711  -0.270  1.00  0.00           H  
HETATM   83  H11 UNL     1      18.815   2.057   1.442  1.00  0.00           H  
HETATM   84  H12 UNL     1      17.667  -0.606   0.536  1.00  0.00           H  
HETATM   85  H13 UNL     1      18.046  -0.112   2.180  1.00  0.00           H  
HETATM   86  H14 UNL     1      16.019   1.308   0.372  1.00  0.00           H  
HETATM   87  H15 UNL     1      16.420   1.787   2.032  1.00  0.00           H  
HETATM   88  H16 UNL     1      15.505  -0.280   2.958  1.00  0.00           H  
HETATM   89  H17 UNL     1      14.320   0.599   1.981  1.00  0.00           H  
HETATM   90  H18 UNL     1      14.156  -1.737   1.715  1.00  0.00           H  
HETATM   91  H19 UNL     1      15.824  -1.994   1.261  1.00  0.00           H  
HETATM   92  H20 UNL     1      15.246  -0.548  -0.916  1.00  0.00           H  
HETATM   93  H21 UNL     1      14.428  -2.107  -0.734  1.00  0.00           H  
HETATM   94  H22 UNL     1      12.432  -1.134   0.009  1.00  0.00           H  
HETATM   95  H23 UNL     1      13.157   0.585  -0.047  1.00  0.00           H  
HETATM   96  H24 UNL     1      13.854   0.004  -2.441  1.00  0.00           H  
HETATM   97  H25 UNL     1      13.008  -1.538  -2.259  1.00  0.00           H  
HETATM   98  H26 UNL     1      11.851   1.286  -2.401  1.00  0.00           H  
HETATM   99  H27 UNL     1      11.852   0.023  -3.627  1.00  0.00           H  
HETATM  100  H28 UNL     1       9.651   0.212  -2.840  1.00  0.00           H  
HETATM  101  H29 UNL     1      10.223  -1.367  -2.321  1.00  0.00           H  
HETATM  102  H30 UNL     1      10.525  -0.100   0.094  1.00  0.00           H  
HETATM  103  H31 UNL     1       9.650   1.227  -0.770  1.00  0.00           H  
HETATM  104  H32 UNL     1       8.807  -1.668  -0.670  1.00  0.00           H  
HETATM  105  H33 UNL     1       8.204  -0.424   0.451  1.00  0.00           H  
HETATM  106  H34 UNL     1       7.360   0.813  -1.774  1.00  0.00           H  
HETATM  107  H35 UNL     1       7.858  -0.659  -2.617  1.00  0.00           H  
HETATM  108  H36 UNL     1       6.686  -2.120  -1.137  1.00  0.00           H  
HETATM  109  H37 UNL     1       5.631  -1.122  -2.129  1.00  0.00           H  
HETATM  110  H38 UNL     1       4.849  -1.480   0.208  1.00  0.00           H  
HETATM  111  H39 UNL     1       6.309  -0.744   0.866  1.00  0.00           H  
HETATM  112  H40 UNL     1       4.652   0.813   1.087  1.00  0.00           H  
HETATM  113  H41 UNL     1       5.662   2.497   0.304  1.00  0.00           H  
HETATM  114  H42 UNL     1       3.012  -0.097  -0.440  1.00  0.00           H  
HETATM  115  H43 UNL     1       4.016   0.346  -1.852  1.00  0.00           H  
HETATM  116  H44 UNL     1       1.127  -0.511  -1.060  1.00  0.00           H  
HETATM  117  H45 UNL     1       2.171  -0.478  -2.498  1.00  0.00           H  
HETATM  118  H46 UNL     1       0.228  -0.380  -4.014  1.00  0.00           H  
HETATM  119  H47 UNL     1       0.147  -1.701  -2.859  1.00  0.00           H  
HETATM  120  H48 UNL     1      -1.877   0.242  -3.182  1.00  0.00           H  
HETATM  121  H49 UNL     1      -3.442   0.773  -1.488  1.00  0.00           H  
HETATM  122  H50 UNL     1      -3.827  -0.948  -1.406  1.00  0.00           H  
HETATM  123  H51 UNL     1      -3.346  -0.997   1.003  1.00  0.00           H  
HETATM  124  H52 UNL     1      -3.051   0.754   1.056  1.00  0.00           H  
HETATM  125  H53 UNL     1      -5.508   0.163  -0.433  1.00  0.00           H  
HETATM  126  H54 UNL     1      -7.460   1.168   0.721  1.00  0.00           H  
HETATM  127  H55 UNL     1      -8.274   1.989   2.488  1.00  0.00           H  
HETATM  128  H56 UNL     1      -7.474  -0.472   3.825  1.00  0.00           H  
HETATM  129  H57 UNL     1      -8.333  -2.069   3.436  1.00  0.00           H  
HETATM  130  H58 UNL     1      -6.590  -1.846   3.126  1.00  0.00           H  
HETATM  131  H59 UNL     1      -6.236  -1.771   0.843  1.00  0.00           H  
HETATM  132  H60 UNL     1      -7.693  -1.538  -0.294  1.00  0.00           H  
HETATM  133  H61 UNL     1      -7.704  -2.736   0.993  1.00  0.00           H  
HETATM  134  H62 UNL     1      -9.909  -1.556   1.534  1.00  0.00           H  
HETATM  135  H63 UNL     1      -9.497  -0.198   0.458  1.00  0.00           H  
HETATM  136  H64 UNL     1     -13.166  -1.156   2.270  1.00  0.00           H  
HETATM  137  H65 UNL     1     -11.575   3.441   0.029  1.00  0.00           H  
HETATM  138  H66 UNL     1     -14.072   0.991   0.240  1.00  0.00           H  
HETATM  139  H67 UNL     1     -13.701   2.730   0.114  1.00  0.00           H  
HETATM  140  H68 UNL     1     -15.178   2.992  -1.778  1.00  0.00           H  
HETATM  141  H69 UNL     1     -17.525   0.231  -2.075  1.00  0.00           H  
HETATM  142  H70 UNL     1     -14.602  -1.083  -2.737  1.00  0.00           H  
HETATM  143  H71 UNL     1     -15.585  -6.339  -0.349  1.00  0.00           H  
HETATM  144  H72 UNL     1     -14.096  -5.457   0.079  1.00  0.00           H  
HETATM  145  H73 UNL     1     -18.403  -3.254   2.109  1.00  0.00           H  
HETATM  146  H74 UNL     1     -16.913   0.341   0.818  1.00  0.00           H  
HETATM  147  H75 UNL     1     -18.746   1.969  -0.529  1.00  0.00           H  
HETATM  148  H76 UNL     1     -15.948   2.367   0.903  1.00  0.00           H  
HETATM  149  H77 UNL     1     -19.588   4.121   2.090  1.00  0.00           H  
HETATM  150  H78 UNL     1     -16.217   3.227   2.732  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3   76   77
CONECT    3    4   78   79
CONECT    4    5   80   81
CONECT    5    6   82   83
CONECT    6    7   84   85
CONECT    7    8   86   87
CONECT    8    9   88   89
CONECT    9   10   90   91
CONECT   10   11   92   93
CONECT   11   12   94   95
CONECT   12   13   96   97
CONECT   13   14   98   99
CONECT   14   15  100  101
CONECT   15   16  102  103
CONECT   16   17  104  105
CONECT   17   18  106  107
CONECT   18   19  108  109
CONECT   19   20  110  111
CONECT   20   21   22  112
CONECT   21  113
CONECT   22   23  114  115
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27  116  117
CONECT   27   28  118  119
CONECT   28   29  120
CONECT   29   30   30   31
CONECT   31   32  121  122
CONECT   32   33  123  124
CONECT   33   34  125
CONECT   34   35   35   36
CONECT   36   37   38  126
CONECT   37  127
CONECT   38   39   40   41
CONECT   39  128  129  130
CONECT   40  131  132  133
CONECT   41   42  134  135
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  136
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  137
CONECT   50   51
CONECT   51   52  138  139
CONECT   52   53   67  140
CONECT   53   54
CONECT   54   55   65  141
CONECT   55   56   64
CONECT   56   57   57  142
CONECT   57   58
CONECT   58   59   59   64
CONECT   59   60   61
CONECT   60  143  144
CONECT   61   62   62
CONECT   62   63  145
CONECT   63   64   64
CONECT   65   66   67  146
CONECT   66  147
CONECT   67   68  148
CONECT   68   69
CONECT   69   70   70   71   72
CONECT   71  149
CONECT   72  150
END
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SMILES for HMDB0060216 (3-Hydroxydocosanoyl-CoA)

[H][C@@](O)(CCCCCCCCCCCCCCCCCCC)CC(=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 HMDB0060216 (3-Hydroxydocosanoyl-CoA)

InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t31-,32-,36-,37-,38+,42-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(R)-3-Hydroxybehenoyl-coenzyme AChEBI
(R)-3-Hydroxydocosanoyl-CoAChEBI
(R)-3-Hydroxydocosanoyl-coenzyme AChEBI
Chemical FormulaC43H78N7O18P3S
Average Molecular Weight1106.102
Monoisotopic Molecular Weight1105.433688953
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-{[(3R)-3-hydroxydocosanoyl]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-{[(3R)-3-hydroxydocosanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid
CAS Registry Number1072942-17-6
SMILES
CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=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=C1N=CN=C2N
InChI Identifier
InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t31-,32-,36-,37-,38+,42-/m1/s1
InChI KeyVNJQSRVXTRJVAZ-ZUIQSSPPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as very-long-chain (3r)-3-hydroxyacyl coas. These are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative, to which the acyl chain carries at least 22 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentVery-long-chain (3R)-3-hydroxyacyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Pyrimidine
  • Alkyl phosphate
  • Fatty amide
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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 Solubility0.14 g/LALOGPS
logP3.49ALOGPS
logP3.67ChemAxon
logS-3.9ALOGPS
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 Count40ChemAxon
Refractivity266.81 m³·mol⁻¹ChemAxon
Polarizability116.15 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+H]+288.3630932474
DeepCCS[M-H]-286.63630932474
DeepCCS[M-2H]-321.37330932474
DeepCCS[M+Na]+295.05430932474
AllCCS[M+H]+312.732859911
AllCCS[M+H-H2O]+313.232859911
AllCCS[M+NH4]+312.232859911
AllCCS[M+Na]+312.032859911
AllCCS[M-H]-301.932859911
AllCCS[M+Na-2H]-307.432859911
AllCCS[M+HCOO]-313.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxydocosanoyl-CoA 10V, Positive-QTOFsplash10-000i-4901810200-36bd52efa1578cc40de12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxydocosanoyl-CoA 20V, Positive-QTOFsplash10-000i-1902720000-fc4c5f69ea5b9f0d8ec42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxydocosanoyl-CoA 40V, Positive-QTOFsplash10-000i-2900400000-2bc10a015d075771ddd82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxydocosanoyl-CoA 10V, Negative-QTOFsplash10-0019-6914231500-10b543a221084497cdb02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxydocosanoyl-CoA 20V, Negative-QTOFsplash10-001i-5901220100-16c446434bd8ac25f3882017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxydocosanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-8bc2cc023f9fed0ab9dd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxydocosanoyl-CoA 10V, Positive-QTOFsplash10-0a4r-6900000000-67ac22f999ac835a89292021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxydocosanoyl-CoA 20V, Positive-QTOFsplash10-000i-8900100151-2f74593f1c13a19d73302021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxydocosanoyl-CoA 40V, Positive-QTOFsplash10-0002-0000190000-9a21e4668b54b9e5ab792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxydocosanoyl-CoA 10V, Negative-QTOFsplash10-0udi-2900000000-9900aa2e1b7df9b239372021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxydocosanoyl-CoA 20V, Negative-QTOFsplash10-0ug0-7900201330-f4e433081686907345b22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxydocosanoyl-CoA 40V, Negative-QTOFsplash10-004u-9202401500-a15174a29a00bcc10c242021-10-12Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 ID30785935
KEGG Compound IDNot Available
BioCyc IDCPD-14276
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72193818
PDB IDNot Available
ChEBI ID76459
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
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