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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

enzymes (6) Show 6 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 07:45:30 UTC

Update Date

2021-09-14 14:57:37 UTC

HMDB ID

HMDB0003936

Secondary Accession Numbers

HMDB03936

Metabolite Identification

Common Name

(S)-3-Hydroxydodecanoyl-CoA

Description

(S)-3-Hydroxydodecanoyl-CoA, also known as (S)-3-hydroxylauroyl-CoA, belongs to the class of organic compounds known as (s)-3-hydroxyacyl coas. These are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative (S)-3-Hydroxydodecanoyl-CoA is a strong basic compound (based on its pKa).

Structure

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


  Mrv0541 02231219492D          

 62 64  0  0  1  0            999 V2000
   21.1762   -8.3240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.3446  -14.2448    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.4048  -15.2028    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.0863  -15.8978    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.1513  -14.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5379  -14.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6584  -15.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1711  -16.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5175  -13.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6197  -15.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9069  -15.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0015  -15.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7563   -7.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1178  -13.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1680  -18.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2326  -17.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1716  -15.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1899  -14.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2657  -15.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8165   -8.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9704  -11.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8499   -9.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6107  -11.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4902  -10.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9649  -21.3789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4600  -19.0650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4600  -20.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2504  -20.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9649  -18.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4776  -13.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3093   -7.1931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.6709  -12.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4299   -9.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2843  -13.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2365   -9.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3571  -11.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0557   -6.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2490   -6.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9955   -5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1888   -5.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9352   -4.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1285   -4.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8750   -3.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0683   -3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4651  -16.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1160   -7.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5504  -11.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3048  -13.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6505  -12.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8147   -2.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7164  -18.2807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.7187  -16.9459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.5014  -18.0272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5028  -17.2022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3696   -8.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4174  -12.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2968  -10.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9649  -20.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6794  -19.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6794  -20.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9415  -19.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2504  -19.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 55  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  2  0  0  0  0
  6 34  1  0  0  0  0
  7 45  1  0  0  0  0
 54  8  1  1  0  0  0
 31 13  1  1  0  0  0
 14 32  1  0  0  0  0
 53 15  1  1  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 20 55  2  0  0  0  0
 21 56  2  0  0  0  0
 22 57  2  0  0  0  0
 23 36  1  0  0  0  0
 23 56  1  0  0  0  0
 24 35  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 51 26  1  6  0  0  0
 26 59  1  0  0  0  0
 26 61  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  2  0  0  0  0
 28 58  1  0  0  0  0
 28 62  2  0  0  0  0
 29 59  2  0  0  0  0
 29 62  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 37  1  0  0  0  0
 31 46  1  0  0  0  0
 32 56  1  0  0  0  0
 33 35  1  0  0  0  0
 36 47  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 50  1  0  0  0  0
 52 45  1  6  0  0  0
 46 55  1  0  0  0  0
 47 57  1  0  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 54  1  0  0  0  0
 58 60  2  0  0  0  0
 59 60  1  0  0  0  0
M  END

HMDB0003936
     RDKit          3D
(S)-3-Hydroxydodecanoyl-CoA
120122  0  0  0  0  0  0  0  0999 V2000
   15.3730    1.9356    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2212    0.5522    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1365   -0.4979   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9950   -0.3258   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6472   -0.2992   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3928   -1.5594    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0198   -1.4790    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9777   -1.3291    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5984   -1.1771    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6352   -1.0319   -0.5755 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7492   -2.2198   -1.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9708    0.0958   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079    1.4265   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8686    1.7136   -0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8726    2.7019   -1.3273 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    2.1532   -2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    1.1750   -1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393    1.7783   -0.2754 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    0.9436    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -0.1094   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    1.2284    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    2.0065    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    1.4489    0.8918 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    0.1725    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524   -0.6791    1.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -0.2130   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    0.8567   -0.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -0.8196    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    0.2592    1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -2.1096    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -1.0629   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0871   -1.6724    0.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -1.9874    0.2882 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1045   -3.2910    0.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660   -2.2966   -1.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6455   -0.7113    0.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0224   -0.3791    2.1887 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.2461    0.8191    2.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7391   -1.6603    3.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6864   -0.0373    2.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9370    1.3227    1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6371    1.0999    0.4736 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6427    0.0763    0.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6420   -0.0852   -0.9046 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2309   -1.2834   -1.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4907   -2.3691   -1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2638   -3.4115   -1.9204 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5207   -3.0752   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7336   -3.7527   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6299   -5.1225   -2.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8582   -3.1265   -1.4261 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8113   -1.8315   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6545   -1.1559   -0.9783 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5082   -1.7396   -1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9567    1.2516   -1.4098 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1576    1.6971   -2.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4471    2.1284   -0.1989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8093    3.2580   -0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5378    4.6159    0.1560 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.7545    5.0517    1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6897    5.9084   -0.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0997    4.1891    0.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8525    1.8775   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3489    2.4148    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9837    2.5375    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1047    0.3272    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3180    0.5311    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1393   -1.5037    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0753   -0.4727   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1584    0.5949   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0030   -1.1682   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9187   -0.1412   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5582    0.5656    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4114   -2.4416   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1418   -1.5970    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8309   -2.4008    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9832   -0.6095    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0120   -2.2728   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960   -0.4559   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5237   -0.2517    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2288   -2.0412    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6161   -0.9050   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832   -3.0072   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    0.0795   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9209   -0.1605   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815    3.0452   -2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9017    1.6941   -3.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    0.2235   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.0683   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270    2.6334   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456    0.2402    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    1.7087    2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    2.0446    2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    3.0656    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    2.1074    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -1.0009   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    1.6169   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253   -0.2108    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0691    0.9873    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -2.8805    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8099   -1.5776   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3339    2.3236    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57118  1  1
 61119  1  0
 62120  1  0
M  END


  Mrv0541 02231219492D          

 62 64  0  0  1  0            999 V2000
   21.1762   -8.3240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.3446  -14.2448    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.4048  -15.2028    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.0863  -15.8978    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.1513  -14.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1711  -16.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.6197  -15.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9069  -15.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0015  -15.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  4  8  1  0  0  0  0
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  4 19  2  0  0  0  0
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  7 45  1  0  0  0  0
 54  8  1  1  0  0  0
 31 13  1  1  0  0  0
 14 32  1  0  0  0  0
 53 15  1  1  0  0  0
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 51 26  1  6  0  0  0
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 27 60  1  0  0  0  0
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 30 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 48  1  0  0  0  0
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 31 37  1  0  0  0  0
 31 46  1  0  0  0  0
 32 56  1  0  0  0  0
 33 35  1  0  0  0  0
 36 47  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 50  1  0  0  0  0
 52 45  1  6  0  0  0
 46 55  1  0  0  0  0
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 51 53  1  0  0  0  0
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 53 54  1  0  0  0  0
 58 60  2  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003936

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22+,26+,27+,28?,32+/m0/s1

> <INCHI_KEY>
IJFLXRCJWPKGKJ-AGWWUHEJSA-N

> <FORMULA>
C33H58N7O18P3S

> <MOLECULAR_WEIGHT>
965.836

> <EXACT_MASS>
965.277188313

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
91.42027458938635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
-3.5043681049663546

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178497

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999984

> <JCHEM_REFRACTIVITY>
219.75940000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003936
     RDKit          3D
(S)-3-Hydroxydodecanoyl-CoA
120122  0  0  0  0  0  0  0  0999 V2000
   15.3730    1.9356    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2212    0.5522    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1365   -0.4979   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9950   -0.3258   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6472   -0.2992   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3928   -1.5594    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0198   -1.4790    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9777   -1.3291    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5984   -1.1771    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6352   -1.0319   -0.5755 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7492   -2.2198   -1.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9708    0.0958   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079    1.4265   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8686    1.7136   -0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8726    2.7019   -1.3273 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    2.1532   -2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    1.1750   -1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393    1.7783   -0.2754 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    0.9436    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -0.1094   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    1.2284    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    2.0065    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    1.4489    0.8918 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    0.1725    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524   -0.6791    1.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -0.2130   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    0.8567   -0.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -0.8196    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    0.2592    1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      39.529 -15.538   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      52.910 -26.590   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      54.889 -28.379   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      59.894 -29.676   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      54.416 -26.913   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      51.404 -26.268   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      55.362 -29.844   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      60.053 -31.208   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      53.233 -25.084   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      53.423 -28.852   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      61.426 -29.518   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      59.736 -28.144   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      35.012 -14.570   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      46.887 -25.299   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      60.047 -34.558   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      56.434 -32.877   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      52.587 -28.096   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      56.354 -27.905   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      58.363 -29.834   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      36.991 -16.358   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      48.478 -21.548   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      44.520 -17.972   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      45.940 -22.368   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      41.982 -18.792   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      54.068 -39.907   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      56.859 -35.588   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      56.859 -38.066   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      52.734 -37.597   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      54.068 -35.287   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      49.425 -24.479   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.044 -13.427   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      47.919 -24.156   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.002 -17.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      50.931 -24.802   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.508 -17.326   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      45.467 -20.903   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.571 -11.962   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.065 -11.639   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.592 -10.173   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      32.086  -9.851   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.612  -8.385   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.107  -8.062   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.633  -6.597   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.127  -6.274   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      56.868 -30.167   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      37.550 -13.750   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      43.961 -20.580   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      49.102 -25.985   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      49.748 -22.974   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.654  -4.809   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      57.337 -34.124   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      57.342 -31.632   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      58.803 -33.651   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      58.805 -32.111   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      38.023 -15.215   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      47.446 -22.691   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      43.487 -19.115   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      54.068 -38.367   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      55.402 -36.057   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      55.402 -37.597   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      57.757 -36.827   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      52.734 -36.057   0.000  0.00  0.00           C+0
CONECT    1   33   55                                                       
CONECT    2    5    6    9   17                                             
CONECT    3    5    7   10   18                                             
CONECT    4    8   11   12   19                                             
CONECT    5    2    3                                                       
CONECT    6    2   34                                                       
CONECT    7    3   45                                                       
CONECT    8    4   54                                                       
CONECT    9    2                                                            
CONECT   10    3                                                            
CONECT   11    4                                                            
CONECT   12    4                                                            
CONECT   13   31                                                            
CONECT   14   32                                                            
CONECT   15   53                                                            
CONECT   16   51   52                                                       
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20   55                                                            
CONECT   21   56                                                            
CONECT   22   57                                                            
CONECT   23   36   56                                                       
CONECT   24   35   57                                                       
CONECT   25   58                                                            
CONECT   26   51   59   61                                                  
CONECT   27   60   61                                                       
CONECT   28   58   62                                                       
CONECT   29   59   62                                                       
CONECT   30   32   34   48   49                                             
CONECT   31   13   37   46                                                  
CONECT   32   14   30   56                                                  
CONECT   33    1   35                                                       
CONECT   34    6   30                                                       
CONECT   35   24   33                                                       
CONECT   36   23   47                                                       
CONECT   37   31   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   50                                                       
CONECT   45    7   52                                                       
CONECT   46   31   55                                                       
CONECT   47   36   57                                                       
CONECT   48   30                                                            
CONECT   49   30                                                            
CONECT   50   44                                                            
CONECT   51   16   26   53                                                  
CONECT   52   16   45   54                                                  
CONECT   53   15   51   54                                                  
CONECT   54    8   52   53                                                  
CONECT   55    1   20   46                                                  
CONECT   56   21   23   32                                                  
CONECT   57   22   24   47                                                  
CONECT   58   25   28   60                                                  
CONECT   59   26   29   60                                                  
CONECT   60   27   58   59                                                  
CONECT   61   26   27                                                       
CONECT   62   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

COMPND    HMDB0003936
HETATM    1  C1  UNL     1      15.373   1.936   0.435  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.221   0.552   0.981  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.137  -0.498  -0.069  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.995  -0.326  -1.013  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.647  -0.299  -0.349  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.393  -1.559   0.417  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.020  -1.479   1.091  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.978  -1.329   0.033  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.598  -1.177   0.580  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.635  -1.032  -0.575  1.00  0.00           C  
HETATM   11  O1  UNL     1       7.749  -2.220  -1.343  1.00  0.00           O  
HETATM   12  C11 UNL     1       7.971   0.096  -1.503  1.00  0.00           C  
HETATM   13  C12 UNL     1       8.008   1.427  -0.918  1.00  0.00           C  
HETATM   14  O2  UNL     1       8.869   1.714  -0.085  1.00  0.00           O  
HETATM   15  S1  UNL     1       6.873   2.702  -1.327  1.00  0.00           S  
HETATM   16  C13 UNL     1       5.484   2.153  -2.332  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.624   1.175  -1.626  1.00  0.00           C  
HETATM   18  N1  UNL     1       4.239   1.778  -0.275  1.00  0.00           N  
HETATM   19  C15 UNL     1       3.362   0.944   0.436  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.920  -0.109  -0.134  1.00  0.00           O  
HETATM   21  C16 UNL     1       2.918   1.228   1.811  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.654   2.007   1.764  1.00  0.00           C  
HETATM   23  N2  UNL     1       0.696   1.449   0.892  1.00  0.00           N  
HETATM   24  C18 UNL     1       0.176   0.172   0.935  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.552  -0.679   1.801  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.884  -0.213  -0.095  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.237   0.857  -0.851  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.977  -0.820   0.703  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.406   0.259   1.732  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.594  -2.110   1.345  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.254  -1.063  -0.095  1.00  0.00           C  
HETATM   32  O6  UNL     1      -4.087  -1.672   0.865  1.00  0.00           O  
HETATM   33  P1  UNL     1      -5.630  -1.987   0.288  1.00  0.00           P  
HETATM   34  O7  UNL     1      -6.105  -3.291   0.883  1.00  0.00           O  
HETATM   35  O8  UNL     1      -5.466  -2.297  -1.402  1.00  0.00           O  
HETATM   36  O9  UNL     1      -6.646  -0.711   0.538  1.00  0.00           O  
HETATM   37  P2  UNL     1      -7.022  -0.379   2.189  1.00  0.00           P  
HETATM   38  O10 UNL     1      -6.246   0.819   2.592  1.00  0.00           O  
HETATM   39  O11 UNL     1      -6.739  -1.660   3.199  1.00  0.00           O  
HETATM   40  O12 UNL     1      -8.686  -0.037   2.177  1.00  0.00           O  
HETATM   41  C24 UNL     1      -8.937   1.323   1.769  1.00  0.00           C  
HETATM   42  C25 UNL     1      -9.637   1.100   0.474  1.00  0.00           C  
HETATM   43  O13 UNL     1     -10.643   0.076   0.543  1.00  0.00           O  
HETATM   44  C26 UNL     1     -10.642  -0.085  -0.905  1.00  0.00           C  
HETATM   45  N3  UNL     1     -11.231  -1.283  -1.282  1.00  0.00           N  
HETATM   46  C27 UNL     1     -10.491  -2.369  -1.697  1.00  0.00           C  
HETATM   47  N4  UNL     1     -11.264  -3.412  -1.920  1.00  0.00           N  
HETATM   48  C28 UNL     1     -12.521  -3.075  -1.674  1.00  0.00           C  
HETATM   49  C29 UNL     1     -13.734  -3.753  -1.735  1.00  0.00           C  
HETATM   50  N5  UNL     1     -13.630  -5.123  -2.130  1.00  0.00           N  
HETATM   51  N6  UNL     1     -14.858  -3.127  -1.426  1.00  0.00           N  
HETATM   52  C30 UNL     1     -14.811  -1.831  -1.050  1.00  0.00           C  
HETATM   53  N7  UNL     1     -13.654  -1.156  -0.978  1.00  0.00           N  
HETATM   54  C31 UNL     1     -12.508  -1.740  -1.275  1.00  0.00           C  
HETATM   55  C32 UNL     1     -10.957   1.252  -1.410  1.00  0.00           C  
HETATM   56  O14 UNL     1     -10.158   1.697  -2.474  1.00  0.00           O  
HETATM   57  C33 UNL     1     -10.447   2.128  -0.199  1.00  0.00           C  
HETATM   58  O15 UNL     1      -9.809   3.258  -0.610  1.00  0.00           O  
HETATM   59  P3  UNL     1     -10.538   4.616   0.156  1.00  0.00           P  
HETATM   60  O16 UNL     1      -9.755   5.052   1.367  1.00  0.00           O  
HETATM   61  O17 UNL     1     -10.690   5.908  -0.916  1.00  0.00           O  
HETATM   62  O18 UNL     1     -12.100   4.189   0.675  1.00  0.00           O  
HETATM   63  H1  UNL     1      15.852   1.877  -0.556  1.00  0.00           H  
HETATM   64  H2  UNL     1      14.349   2.415   0.361  1.00  0.00           H  
HETATM   65  H3  UNL     1      15.984   2.537   1.168  1.00  0.00           H  
HETATM   66  H4  UNL     1      16.105   0.327   1.631  1.00  0.00           H  
HETATM   67  H5  UNL     1      14.318   0.531   1.609  1.00  0.00           H  
HETATM   68  H6  UNL     1      15.139  -1.504   0.413  1.00  0.00           H  
HETATM   69  H7  UNL     1      16.075  -0.473  -0.673  1.00  0.00           H  
HETATM   70  H8  UNL     1      14.158   0.595  -1.621  1.00  0.00           H  
HETATM   71  H9  UNL     1      14.003  -1.168  -1.760  1.00  0.00           H  
HETATM   72  H10 UNL     1      11.919  -0.141  -1.203  1.00  0.00           H  
HETATM   73  H11 UNL     1      12.558   0.566   0.313  1.00  0.00           H  
HETATM   74  H12 UNL     1      12.411  -2.442  -0.218  1.00  0.00           H  
HETATM   75  H13 UNL     1      13.142  -1.597   1.235  1.00  0.00           H  
HETATM   76  H14 UNL     1      10.831  -2.401   1.649  1.00  0.00           H  
HETATM   77  H15 UNL     1      10.983  -0.609   1.789  1.00  0.00           H  
HETATM   78  H16 UNL     1      10.012  -2.273  -0.572  1.00  0.00           H  
HETATM   79  H17 UNL     1      10.196  -0.456  -0.576  1.00  0.00           H  
HETATM   80  H18 UNL     1       8.524  -0.252   1.186  1.00  0.00           H  
HETATM   81  H19 UNL     1       8.229  -2.041   1.175  1.00  0.00           H  
HETATM   82  H20 UNL     1       6.616  -0.905  -0.196  1.00  0.00           H  
HETATM   83  H21 UNL     1       7.683  -3.007  -0.767  1.00  0.00           H  
HETATM   84  H22 UNL     1       7.207   0.079  -2.337  1.00  0.00           H  
HETATM   85  H23 UNL     1       8.921  -0.160  -2.060  1.00  0.00           H  
HETATM   86  H24 UNL     1       4.882   3.045  -2.639  1.00  0.00           H  
HETATM   87  H25 UNL     1       5.902   1.694  -3.264  1.00  0.00           H  
HETATM   88  H26 UNL     1       5.034   0.223  -1.428  1.00  0.00           H  
HETATM   89  H27 UNL     1       3.625   1.068  -2.106  1.00  0.00           H  
HETATM   90  H28 UNL     1       4.627   2.633  -0.004  1.00  0.00           H  
HETATM   91  H29 UNL     1       2.746   0.240   2.317  1.00  0.00           H  
HETATM   92  H30 UNL     1       3.699   1.709   2.447  1.00  0.00           H  
HETATM   93  H31 UNL     1       1.190   2.045   2.805  1.00  0.00           H  
HETATM   94  H32 UNL     1       1.887   3.066   1.457  1.00  0.00           H  
HETATM   95  H33 UNL     1       0.326   2.107   0.084  1.00  0.00           H  
HETATM   96  H34 UNL     1      -0.411  -1.001  -0.740  1.00  0.00           H  
HETATM   97  H35 UNL     1      -1.587   1.617  -0.318  1.00  0.00           H  
HETATM   98  H36 UNL     1      -2.925  -0.211   2.557  1.00  0.00           H  
HETATM   99  H37 UNL     1      -1.510   0.835   2.030  1.00  0.00           H  
HETATM  100  H38 UNL     1      -3.069   0.987   1.204  1.00  0.00           H  
HETATM  101  H39 UNL     1      -2.411  -2.880   1.270  1.00  0.00           H  
HETATM  102  H40 UNL     1      -1.323  -1.996   2.406  1.00  0.00           H  
HETATM  103  H41 UNL     1      -0.757  -2.569   0.741  1.00  0.00           H  
HETATM  104  H42 UNL     1      -3.643  -0.080  -0.358  1.00  0.00           H  
HETATM  105  H43 UNL     1      -3.108  -1.682  -0.974  1.00  0.00           H  
HETATM  106  H44 UNL     1      -5.810  -1.578  -1.947  1.00  0.00           H  
HETATM  107  H45 UNL     1      -6.153  -2.359   2.903  1.00  0.00           H  
HETATM  108  H46 UNL     1      -7.945   1.763   1.613  1.00  0.00           H  
HETATM  109  H47 UNL     1      -9.535   1.768   2.575  1.00  0.00           H  
HETATM  110  H48 UNL     1      -8.849   0.803  -0.299  1.00  0.00           H  
HETATM  111  H49 UNL     1      -9.508  -0.210  -1.077  1.00  0.00           H  
HETATM  112  H50 UNL     1      -9.397  -2.418  -1.829  1.00  0.00           H  
HETATM  113  H51 UNL     1     -13.377  -5.391  -3.069  1.00  0.00           H  
HETATM  114  H52 UNL     1     -13.821  -5.818  -1.389  1.00  0.00           H  
HETATM  115  H53 UNL     1     -15.780  -1.365  -0.802  1.00  0.00           H  
HETATM  116  H54 UNL     1     -11.975   1.559  -1.559  1.00  0.00           H  
HETATM  117  H55 UNL     1      -9.247   1.906  -2.140  1.00  0.00           H  
HETATM  118  H56 UNL     1     -11.334   2.324   0.464  1.00  0.00           H  
HETATM  119  H57 UNL     1     -10.668   6.793  -0.509  1.00  0.00           H  
HETATM  120  H58 UNL     1     -12.089   3.908   1.621  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6   72   73
CONECT    6    7   74   75
CONECT    7    8   76   77
CONECT    8    9   78   79
CONECT    9   10   80   81
CONECT   10   11   12   82
CONECT   11   83
CONECT   12   13   84   85
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   86   87
CONECT   17   18   88   89
CONECT   18   19   90
CONECT   19   20   20   21
CONECT   21   22   91   92
CONECT   22   23   93   94
CONECT   23   24   95
CONECT   24   25   25   26
CONECT   26   27   28   96
CONECT   27   97
CONECT   28   29   30   31
CONECT   29   98   99  100
CONECT   30  101  102  103
CONECT   31   32  104  105
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35  106
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  107
CONECT   40   41
CONECT   41   42  108  109
CONECT   42   43   57  110
CONECT   43   44
CONECT   44   45   55  111
CONECT   45   46   54
CONECT   46   47   47  112
CONECT   47   48
CONECT   48   49   49   54
CONECT   49   50   51
CONECT   50  113  114
CONECT   51   52   52
CONECT   52   53  115
CONECT   53   54   54
CONECT   55   56   57  116
CONECT   56  117
CONECT   57   58  118
CONECT   58   59
CONECT   59   60   60   61   62
CONECT   61  119
CONECT   62  120
END

HMDB0003936
     RDKit          3D
(S)-3-Hydroxydodecanoyl-CoA
120122  0  0  0  0  0  0  0  0999 V2000
   15.3730    1.9356    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2212    0.5522    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1365   -0.4979   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9950   -0.3258   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6472   -0.2992   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3928   -1.5594    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0198   -1.4790    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9777   -1.3291    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5984   -1.1771    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6352   -1.0319   -0.5755 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7492   -2.2198   -1.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9708    0.0958   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079    1.4265   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8686    1.7136   -0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8726    2.7019   -1.3273 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    2.1532   -2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    1.1750   -1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393    1.7783   -0.2754 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    0.9436    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -0.1094   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    1.2284    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    2.0065    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    1.4489    0.8918 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    0.1725    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524   -0.6791    1.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -0.2130   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    0.8567   -0.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -0.8196    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    0.2592    1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -2.1096    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -1.0629   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0871   -1.6724    0.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -1.9874    0.2882 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1045   -3.2910    0.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660   -2.2966   -1.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6455   -0.7113    0.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0224   -0.3791    2.1887 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.2461    0.8191    2.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7391   -1.6603    3.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6864   -0.0373    2.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9370    1.3227    1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6371    1.0999    0.4736 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6427    0.0763    0.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6420   -0.0852   -0.9046 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2309   -1.2834   -1.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4907   -2.3691   -1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2638   -3.4115   -1.9204 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5207   -3.0752   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7336   -3.7527   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6299   -5.1225   -2.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8582   -3.1265   -1.4261 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8113   -1.8315   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6545   -1.1559   -0.9783 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5082   -1.7396   -1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9567    1.2516   -1.4098 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1576    1.6971   -2.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4471    2.1284   -0.1989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8093    3.2580   -0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5378    4.6159    0.1560 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.7545    5.0517    1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6897    5.9084   -0.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0997    4.1891    0.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8525    1.8775   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3489    2.4148    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9837    2.5375    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1047    0.3272    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3180    0.5311    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1393   -1.5037    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0753   -0.4727   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1584    0.5949   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0030   -1.1682   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9187   -0.1412   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5582    0.5656    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4114   -2.4416   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1418   -1.5970    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8309   -2.4008    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9832   -0.6095    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0120   -2.2728   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960   -0.4559   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5237   -0.2517    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2288   -2.0412    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6161   -0.9050   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832   -3.0072   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    0.0795   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9209   -0.1605   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815    3.0452   -2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9017    1.6941   -3.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    0.2235   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.0683   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270    2.6334   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456    0.2402    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8872    3.0656    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    2.1074    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5872    1.6169   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5102    0.8353    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691    0.9873    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -2.8805    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -1.9964    2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -2.5693    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434   -0.0805   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077   -1.6820   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8099   -1.5776   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1530   -2.3588    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9450    1.7630    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5347    1.7676    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8492    0.8033   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5083   -0.2098   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3973   -2.4181   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3771   -5.3914   -3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8210   -5.8179   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7799   -1.3651   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9747    1.5594   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2475    1.9063   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3339    2.3236    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6680    6.7933   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0885    3.9080    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(S)-3-Hydroxydodecanoyl-coenzyme A	HMDB
(S)-3-Hydroxylauroyl-CoA	HMDB
(S)-3-Hydroxylauroyl-coenzyme A	HMDB

Chemical Formula

C₃₃H₅₈N₇O₁₈P₃S

Average Molecular Weight

965.836

Monoisotopic Molecular Weight

965.277188313

IUPAC Name

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

Traditional Name

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

CAS Registry Number

72059-49-5

SMILES

CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22+,26+,27+,28?,32+/m0/s1

InChI Key

IJFLXRCJWPKGKJ-AGWWUHEJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (s)-3-hydroxyacyl coas. These are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

(S)-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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Fatty acyl CoAs (C05262 )

Ontology

Physiological effect

Adverse health effect

Genetic disorder

Inborn errors of metabolism

Ethylmalonic encephalopathy

Disposition

Biological location

Cellular substructure

Extracellular

Ingestion

Process

Naturally occurring process

Fatty acid metabolism

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-0.319	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.89 g/L	ALOGPS
logP	10^(0.68) g/L	ALOGPS
logP	10^(-3.5) g/L	ChemAxon
logS	10^(-2.5) g/L	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	383.86 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	219.76 m³·mol⁻¹	ChemAxon
Polarizability	91.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 10V, Positive-QTOF	splash10-000i-1912101104-7e35d495cf7ce9859ea1	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 20V, Positive-QTOF	splash10-000i-0931400000-30a5dc8e790f361d8e22	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 40V, Positive-QTOF	splash10-000i-1900102000-9733ce5dd2393e4d8290	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 10V, Negative-QTOF	splash10-02cs-2911121304-95c4f4d726c31672c714	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 20V, Negative-QTOF	splash10-001i-2901200001-d64086e6ad290cf8085a	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 40V, Negative-QTOF	splash10-057i-6900000000-f5b0f2746f14a04bab81	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 10V, Positive-QTOF	splash10-00kb-0000000009-2c4d58ee133aabb3d747	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 20V, Positive-QTOF	splash10-0a7j-0000100069-f5d3eed788d71f0cc808	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 40V, Positive-QTOF	splash10-0a4i-0002900000-9d3f3c34b24f4e5e5be1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 10V, Negative-QTOF	splash10-03di-0000000009-9bf4ae5b3338ac3a0ab2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 20V, Negative-QTOF	splash10-01ta-3200101219-8f81ffb5ed1c99d67627	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 40V, Negative-QTOF	splash10-00mx-5504710928-f6d12c01db247d7b8c5c	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Fatty Acid Elongation In Mitochondria
Fatty acid Metabolism
Mitochondrial Beta-Oxidation of Medium Chain Saturated Fatty Acids		Not Available
Long-chain-3-hydroxyacyl-coa dehydrogenase deficiency (LCHAD)		Not Available
Ethylmalonic Encephalopathy		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023255

KNApSAcK ID

Not Available

Chemspider ID

389501

KEGG Compound ID

C05262

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440603

PDB ID

Not Available

ChEBI ID

27668

Food Biomarker Ontology

Not Available

VMH ID

3HDDCOA

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Eaton, Simon; Bhuiyan, A. K. M. Jalal; Kler, Rajinder Singh; Turnbull, Douglass M.; Bartlett, Kim. Intramitochondrial control of the oxidation of hexadecanoate in skeletal muscle. A study of the acyl-CoA esters which accumulate during rat skeletal-muscle mitochondrial b-oxidation of [U-14C]hexadecanoate and [U-14C]hexadecanoyl-carnitine. Biochemical Journal (1993), 289(1), 161-8.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. 3-hydroxyacyl-CoA dehydrogenase type-2

General function:: Involved in oxidoreductase activity
Specific function:: Functions in mitochondrial tRNA maturation. Part of mitochondrial ribonuclease P, an enzyme composed of MRPP1/TRMT10C, MRPP2/HSD17B10 and MRPP3/KIAA0391, which cleaves tRNA molecules in their 5'-ends. By interacting with intracellular amyloid-beta, it may contribute to the neuronal dysfunction associated with Alzheimer disease (AD).
Gene Name:: HSD17B10
Uniprot ID:: Q99714
Molecular weight:: 25983.695

Enzyme Details

2. Peroxisomal bifunctional enzyme

General function:: Involved in oxidoreductase activity
Specific function:: Not Available
Gene Name:: EHHADH
Uniprot ID:: Q08426
Molecular weight:: 69153.26

Reactions

(S)-3-Hydroxydodecanoyl-CoA → (2E)-Dodecenoyl-CoA + Water	details
(S)-3-Hydroxydodecanoyl-CoA + NAD → 3-Oxododecanoyl-CoA + NADH + Hydrogen Ion	details

Enzyme Details

3. Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial

General function:: Involved in 3-hydroxyacyl-CoA dehydrogenase activity
Specific function:: Plays an essential role in the mitochondrial beta-oxidation of short chain fatty acids. Exerts it highest activity toward 3-hydroxybutyryl-CoA.
Gene Name:: HADH
Uniprot ID:: Q16836
Molecular weight:: 36035.11

Reactions

(S)-3-Hydroxydodecanoyl-CoA + NAD → 3-Oxododecanoyl-CoA + NADH + Hydrogen Ion	details

Enzyme Details

4. Enoyl-CoA hydratase, mitochondrial

General function:: Involved in catalytic activity
Specific function:: Straight-chain enoyl-CoA thioesters from C4 up to at least C16 are processed, although with decreasing catalytic rate.
Gene Name:: ECHS1
Uniprot ID:: P30084
Molecular weight:: 31387.085

Reactions

(S)-3-Hydroxydodecanoyl-CoA → (2E)-Dodecenoyl-CoA + Water	details

Enzyme Details

5. Trifunctional enzyme subunit alpha, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Bifunctional subunit.
Gene Name:: HADHA
Uniprot ID:: P40939
Molecular weight:: 82998.97

Reactions

(S)-3-Hydroxydodecanoyl-CoA → (2E)-Dodecenoyl-CoA + Water	details
(S)-3-Hydroxydodecanoyl-CoA + NAD → 3-Oxododecanoyl-CoA + NADH + Hydrogen Ion	details

Enzyme Details

6. Peroxisomal multifunctional enzyme type 2

General function:: Involved in oxidoreductase activity
Specific function:: Bifunctional enzyme acting on the peroxisomal beta-oxidation pathway for fatty acids. Catalyzes the formation of 3-ketoacyl-CoA intermediates from both straight-chain and 2-methyl-branched-chain fatty acids.
Gene Name:: HSD17B4
Uniprot ID:: P51659
Molecular weight:: 79685.715

Showing metabocard for (S)-3-Hydroxydodecanoyl-CoA (HMDB0003936)

MOL for HMDB0003936 ((S)-3-Hydroxydodecanoyl-CoA)

3D MOL for HMDB0003936 ((S)-3-Hydroxydodecanoyl-CoA)

3D SDF for HMDB0003936 ((S)-3-Hydroxydodecanoyl-CoA)

3D-SDF for HMDB0003936 ((S)-3-Hydroxydodecanoyl-CoA)

PDB for HMDB0003936 ((S)-3-Hydroxydodecanoyl-CoA)

3D PDB for HMDB0003936 ((S)-3-Hydroxydodecanoyl-CoA)

SMILES for HMDB0003936 ((S)-3-Hydroxydodecanoyl-CoA)

INCHI for HMDB0003936 ((S)-3-Hydroxydodecanoyl-CoA)

Structure for HMDB0003936 ((S)-3-Hydroxydodecanoyl-CoA)

3D Structure for HMDB0003936 ((S)-3-Hydroxydodecanoyl-CoA)

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

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