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

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enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 07:45:30 UTC
Update Date2022-03-07 02:49:20 UTC
HMDB IDHMDB0003936
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
Data?1582752290
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  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
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 22 57  2  0  0  0  0
 23 36  1  0  0  0  0
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 25 58  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
Download

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

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
   -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
  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
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 12 13  1  0
 13 14  2  0
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 10 82  1  1
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 29100  1  0
 30101  1  0
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 30103  1  0
 31104  1  0
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 35106  1  0
 39107  1  0
 41108  1  0
 41109  1  0
 42110  1  6
 44111  1  6
 46112  1  0
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 50114  1  0
 52115  1  0
 55116  1  6
 56117  1  0
 57118  1  1
 61119  1  0
 62120  1  0
M  END
Download

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


  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
> <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

$$$$
Download

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

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
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M  END
Download

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

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
Download

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

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

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

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(S)-3-Hydroxydodecanoyl-coenzyme AHMDB
(S)-3-Hydroxylauroyl-CoAHMDB
(S)-3-Hydroxylauroyl-coenzyme AHMDB
Chemical FormulaC33H58N7O18P3S
Average Molecular Weight965.836
Monoisotopic Molecular Weight965.277188313
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 Number72059-49-5
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 KeyIJFLXRCJWPKGKJ-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty 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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.319Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.89 g/LALOGPS
logP0.68ALOGPS
logP-3.5ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area383.86 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity219.76 m³·mol⁻¹ChemAxon
Polarizability91.42 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-277.52830932474
DeepCCS[M+Na]+251.03730932474
AllCCS[M+H]+282.332859911
AllCCS[M+H-H2O]+282.932859911
AllCCS[M+NH4]+281.632859911
AllCCS[M+Na]+281.532859911
AllCCS[M-H]-286.732859911
AllCCS[M+Na-2H]-292.132859911
AllCCS[M+HCOO]-298.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.32 minutes32390414
Predicted by Siyang on May 30, 202211.7601 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.68 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid457.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2010.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid140.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid147.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid165.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid131.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid431.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid546.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1071.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid799.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid502.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid805.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid291.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid285.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate400.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA208.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water262.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 10V, Positive-QTOFsplash10-000i-1912101104-7e35d495cf7ce9859ea12015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 20V, Positive-QTOFsplash10-000i-0931400000-30a5dc8e790f361d8e222015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 40V, Positive-QTOFsplash10-000i-1900102000-9733ce5dd2393e4d82902015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 10V, Negative-QTOFsplash10-02cs-2911121304-95c4f4d726c31672c7142015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 20V, Negative-QTOFsplash10-001i-2901200001-d64086e6ad290cf8085a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 40V, Negative-QTOFsplash10-057i-6900000000-f5b0f2746f14a04bab812015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 10V, Positive-QTOFsplash10-00kb-0000000009-2c4d58ee133aabb3d7472021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 20V, Positive-QTOFsplash10-0a7j-0000100069-f5d3eed788d71f0cc8082021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 40V, Positive-QTOFsplash10-0a4i-0002900000-9d3f3c34b24f4e5e5be12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 10V, Negative-QTOFsplash10-03di-0000000009-9bf4ae5b3338ac3a0ab22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 20V, Negative-QTOFsplash10-01ta-3200101219-8f81ffb5ed1c99d676272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxydodecanoyl-CoA 40V, Negative-QTOFsplash10-00mx-5504710928-f6d12c01db247d7b8c5c2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB023255
KNApSAcK IDNot Available
Chemspider ID389501
KEGG Compound IDC05262
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440603
PDB IDNot Available
ChEBI ID27668
Food Biomarker OntologyNot Available
VMH ID3HDDCOA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceEaton, 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 ReferencesNot 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 + Waterdetails
(S)-3-Hydroxydodecanoyl-CoA + NAD → 3-Oxododecanoyl-CoA + NADH + Hydrogen Iondetails
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 Iondetails
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 + Waterdetails
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 + Waterdetails
(S)-3-Hydroxydodecanoyl-CoA + NAD → 3-Oxododecanoyl-CoA + NADH + Hydrogen Iondetails
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