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

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6) Show 6 proteinsXML
enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 07:45:30 UTC
Update Date2021-09-14 14:57:37 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
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   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
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   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
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   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
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   16.1285   -4.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1160   -7.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.3048  -13.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8147   -2.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   28.2504  -19.3163    0.0000 C   0  0  0  0  0  0  0  0  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)

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
   14.7355    3.4144    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7559    2.4839    1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2027    1.4593    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4399    2.0377   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9978    0.8684   -1.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1154   -0.1044   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7877    0.4882   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0295    1.0317   -1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    1.6207   -1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884    0.6923   -0.8020 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1056    0.2200    0.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463   -0.4875   -1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289   -1.4477   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -1.0798   -0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734   -2.9764   -1.9399 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -4.1457   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740   -4.5805    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843   -3.5201    1.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973   -3.1774    1.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827   -3.8227    1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225   -2.0833    2.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -2.1068    3.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -1.9174    2.1427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -1.9241    2.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -2.0907    3.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -1.7510    1.1922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4708   -2.0375    1.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   -0.3155    0.6639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5127    0.6775    1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    0.0251   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -0.2759   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    1.0058   -0.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037    1.0198   -2.1188 P   0  0  2  0  0  5  0  0  0  0  0  0
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   -6.0363    1.3214   -1.1503 P   0  0  2  0  0  5  0  0  0  0  0  0
   -6.4128    2.0584   -2.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    2.5052   -0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4439    0.6778   -0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4572   -0.6895   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6964   -1.2898    0.1252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0301   -0.9062    1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3777   -0.7321    1.5289 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6740    0.6881    1.5385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8191    1.7168    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4883    2.8928    1.5807 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7968    2.6192    1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1116    0.6734    1.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9010   -2.7967    0.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9353   -1.0581   -0.7230 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0258   -1.8652   -1.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2306   -0.8942   -3.1906 P   0  0  1  0  0  5  0  0  0  0  0  0
   -9.0313   -0.9568   -4.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6419   -1.3931   -4.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4654    0.7375   -2.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9200    4.3266    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7208    2.8638    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5275    3.6131   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2607    2.0088    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9471    3.1268    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9910    0.7647    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4534    0.8584    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5468    2.6017   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0681    2.6798   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9117    0.2919   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5177    1.1978   -2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5655   -0.6213   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7979   -0.9404   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2156   -0.3589   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9769    1.2206    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9203    0.2770   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6731    1.8302   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    1.9784   -2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7764    2.4910   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7384    1.2246   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016    0.9369    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4328   -0.9781   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1129   -0.1519   -2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -3.6952   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733   -5.0796   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -4.8469   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -5.5173    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467   -3.0225    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -1.1132    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -2.2234    3.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849   -3.0449    3.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -1.2088    3.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -1.7762    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329   -2.4083    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -2.9738    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811    0.1668    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    1.3131    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    1.3870    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    0.4249    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    0.8405   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -0.8427   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955   -0.5318    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -1.0638   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    2.7911   -3.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485    2.1176    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3471   -1.0818   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5671   -0.9843    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5482   -2.4108    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6901   -1.1828    2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7342    1.6804    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5817    5.3900    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9907    5.3047    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2046    0.9485    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9772   -1.0742    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6205   -3.2809   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9844    0.0212   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3927   -0.9571   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4350    0.9203   -2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50114  1  0
 52115  1  0
 55116  1  6
 56117  1  0
 57118  1  6
 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
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 28 58  1  0  0  0  0
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 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
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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
 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)

https://cactus.nci.nih.gov/chemical/structure/CCCCCCCCC%5BC@H%5D(O)CC(=O)SCCN...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:119})
120122  0  0  0  0  0  0  0  0999 V2000
   23.5739    5.9441    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2620    5.4046    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4801    4.6877    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1682    4.1482    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863    3.4314   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0744    2.8919    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2926    2.1751   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9807    1.6356   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1988    0.9188   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8869    0.3793   -0.6203 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3325    1.1933   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1709   -0.6251    0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0490   -0.2276   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7070   -0.6479   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4463   -0.4786   -0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5504   -1.3640   -2.2449 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2005   -1.6389   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0202   -2.2905   -1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276   -2.5130   -0.8440 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7778   -3.0799   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -3.4059   -2.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -3.3088   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736   -3.9604   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -4.1828   -0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312   -4.7499   -0.4713 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                                  
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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    https://cactus.nci.nih.gov/chemical/structure/CCCCCCCCC%5BC@H%5D(O)CC(=O)SCCN... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  C   UNL     1      23.574   5.944   0.923  1.00  0.00           C  
HETATM    2  C   UNL     1      22.262   5.405   1.497  1.00  0.00           C  
HETATM    3  C   UNL     1      21.480   4.688   0.394  1.00  0.00           C  
HETATM    4  C   UNL     1      20.168   4.148   0.967  1.00  0.00           C  
HETATM    5  C   UNL     1      19.386   3.431  -0.135  1.00  0.00           C  
HETATM    6  C   UNL     1      18.074   2.892   0.438  1.00  0.00           C  
HETATM    7  C   UNL     1      17.293   2.175  -0.664  1.00  0.00           C  
HETATM    8  C   UNL     1      15.981   1.636  -0.091  1.00  0.00           C  
HETATM    9  C   UNL     1      15.199   0.919  -1.194  1.00  0.00           C  
HETATM   10  C   UNL     1      13.887   0.379  -0.620  1.00  0.00           C  
HETATM   11  H   UNL     1      13.332   1.193  -0.153  1.00  0.00           H  
HETATM   12  O   UNL     1      14.171  -0.625   0.356  1.00  0.00           O  
HETATM   13  C   UNL     1      13.049  -0.228  -1.748  1.00  0.00           C  
HETATM   14  C   UNL     1      11.707  -0.648  -1.206  1.00  0.00           C  
HETATM   15  O   UNL     1      11.446  -0.479  -0.033  1.00  0.00           O  
HETATM   16  S   UNL     1      10.550  -1.364  -2.245  1.00  0.00           S  
HETATM   17  C   UNL     1       9.200  -1.639  -1.071  1.00  0.00           C  
HETATM   18  C   UNL     1       8.020  -2.291  -1.794  1.00  0.00           C  
HETATM   19  N   UNL     1       6.928  -2.513  -0.844  1.00  0.00           N  
HETATM   20  C   UNL     1       5.778  -3.080  -1.260  1.00  0.00           C  
HETATM   21  O   UNL     1       5.648  -3.406  -2.421  1.00  0.00           O  
HETATM   22  C   UNL     1       4.654  -3.309  -0.282  1.00  0.00           C  
HETATM   23  C   UNL     1       3.474  -3.960  -1.006  1.00  0.00           C  
HETATM   24  N   UNL     1       2.381  -4.183  -0.055  1.00  0.00           N  
HETATM   25  C   UNL     1       1.231  -4.750  -0.471  1.00  0.00           C  
HETATM   26  O   UNL     1       1.066  -4.992  -1.648  1.00  0.00           O  
HETATM   27  C   UNL     1       0.151  -5.082   0.526  1.00  0.00           C  
HETATM   28  O   UNL     1       0.640  -4.859   1.850  1.00  0.00           O  
HETATM   29  C   UNL     1      -1.067  -4.191   0.275  1.00  0.00           C  
HETATM   30  C   UNL     1      -0.636  -2.723   0.295  1.00  0.00           C  
HETATM   31  C   UNL     1      -1.672  -4.527  -1.089  1.00  0.00           C  
HETATM   32  C   UNL     1      -2.109  -4.431   1.369  1.00  0.00           C  
HETATM   33  O   UNL     1      -3.247  -3.599   1.134  1.00  0.00           O  
HETATM   34  P   UNL     1      -4.540  -3.591   2.093  1.00  0.00           P  
HETATM   35  O   UNL     1      -5.267  -5.026   2.023  1.00  0.00           O  
HETATM   36  O   UNL     1      -4.121  -3.318   3.485  1.00  0.00           O  
HETATM   37  O   UNL     1      -5.563  -2.447   1.605  1.00  0.00           O  
HETATM   38  P   UNL     1      -6.778  -1.660   2.309  1.00  0.00           P  
HETATM   39  O   UNL     1      -8.057  -2.631   2.414  1.00  0.00           O  
HETATM   40  O   UNL     1      -6.369  -1.233   3.666  1.00  0.00           O  
HETATM   41  O   UNL     1      -7.158  -0.365   1.431  1.00  0.00           O  
HETATM   42  C   UNL     1      -8.130   0.598   1.844  1.00  0.00           C  
HETATM   43  C   UNL     1      -8.246   1.694   0.783  1.00  0.00           C  
HETATM   44  H   UNL     1      -7.263   2.119   0.580  1.00  0.00           H  
HETATM   45  O   UNL     1      -8.800   1.147  -0.426  1.00  0.00           O  
HETATM   46  C   UNL     1      -9.608   2.183  -1.025  1.00  0.00           C  
HETATM   47  H   UNL     1      -8.980   2.908  -1.543  1.00  0.00           H  
HETATM   48  C   UNL     1     -10.313   2.839   0.189  1.00  0.00           C  
HETATM   49  H   UNL     1     -11.181   2.256   0.497  1.00  0.00           H  
HETATM   50  O   UNL     1     -10.686   4.187  -0.106  1.00  0.00           O  
HETATM   51  C   UNL     1      -9.203   2.798   1.271  1.00  0.00           C  
HETATM   52  H   UNL     1      -9.626   2.534   2.241  1.00  0.00           H  
HETATM   53  O   UNL     1      -8.530   4.056   1.346  1.00  0.00           O  
HETATM   54  P   UNL     1      -8.460   4.934   2.694  1.00  0.00           P  
HETATM   55  O   UNL     1      -7.518   6.217   2.450  1.00  0.00           O  
HETATM   56  O   UNL     1      -9.941   5.424   3.092  1.00  0.00           O  
HETATM   57  O   UNL     1      -7.900   4.112   3.790  1.00  0.00           O  
HETATM   58  N   UNL     1     -10.590   1.603  -1.945  1.00  0.00           N  
HETATM   59  C   UNL     1     -11.071   0.328  -1.913  1.00  0.00           C  
HETATM   60  N   UNL     1     -11.929   0.153  -2.877  1.00  0.00           N  
HETATM   61  C   UNL     1     -12.052   1.300  -3.586  1.00  0.00           C  
HETATM   62  C   UNL     1     -12.807   1.696  -4.703  1.00  0.00           C  
HETATM   63  N   UNL     1     -13.669   0.809  -5.325  1.00  0.00           N  
HETATM   64  N   UNL     1     -12.675   2.941  -5.148  1.00  0.00           N  
HETATM   65  C   UNL     1     -11.856   3.794  -4.561  1.00  0.00           C  
HETATM   66  N   UNL     1     -11.129   3.468  -3.513  1.00  0.00           N  
HETATM   67  C   UNL     1     -11.198   2.247  -2.994  1.00  0.00           C  
HETATM   68  H   UNL     1      23.357   6.645   0.117  1.00  0.00           H  
HETATM   69  H   UNL     1      24.131   6.455   1.709  1.00  0.00           H  
HETATM   70  H   UNL     1      24.168   5.117   0.535  1.00  0.00           H  
HETATM   71  H   UNL     1      22.479   4.704   2.303  1.00  0.00           H  
HETATM   72  H   UNL     1      21.668   6.232   1.885  1.00  0.00           H  
HETATM   73  H   UNL     1      21.263   5.389  -0.412  1.00  0.00           H  
HETATM   74  H   UNL     1      22.075   3.861   0.006  1.00  0.00           H  
HETATM   75  H   UNL     1      20.385   3.447   1.774  1.00  0.00           H  
HETATM   76  H   UNL     1      19.574   4.976   1.355  1.00  0.00           H  
HETATM   77  H   UNL     1      19.169   4.132  -0.941  1.00  0.00           H  
HETATM   78  H   UNL     1      19.981   2.604  -0.523  1.00  0.00           H  
HETATM   79  H   UNL     1      18.291   2.191   1.244  1.00  0.00           H  
HETATM   80  H   UNL     1      17.480   3.719   0.826  1.00  0.00           H  
HETATM   81  H   UNL     1      17.076   2.876  -1.470  1.00  0.00           H  
HETATM   82  H   UNL     1      17.887   1.348  -1.052  1.00  0.00           H  
HETATM   83  H   UNL     1      16.198   0.935   0.715  1.00  0.00           H  
HETATM   84  H   UNL     1      15.386   2.463   0.297  1.00  0.00           H  
HETATM   85  H   UNL     1      14.982   1.620  -2.000  1.00  0.00           H  
HETATM   86  H   UNL     1      15.793   0.091  -1.582  1.00  0.00           H  
HETATM   87  H   UNL     1      14.664  -1.382   0.010  1.00  0.00           H  
HETATM   88  H   UNL     1      12.907   0.513  -2.534  1.00  0.00           H  
HETATM   89  H   UNL     1      13.564  -1.097  -2.156  1.00  0.00           H  
HETATM   90  H   UNL     1       9.543  -2.295  -0.271  1.00  0.00           H  
HETATM   91  H   UNL     1       8.886  -0.684  -0.649  1.00  0.00           H  
HETATM   92  H   UNL     1       7.678  -1.635  -2.595  1.00  0.00           H  
HETATM   93  H   UNL     1       8.335  -3.245  -2.216  1.00  0.00           H  
HETATM   94  H   UNL     1       7.032  -2.252   0.085  1.00  0.00           H  
HETATM   95  H   UNL     1       4.996  -3.965   0.518  1.00  0.00           H  
HETATM   96  H   UNL     1       4.339  -2.354   0.140  1.00  0.00           H  
HETATM   97  H   UNL     1       3.131  -3.305  -1.806  1.00  0.00           H  
HETATM   98  H   UNL     1       3.788  -4.915  -1.428  1.00  0.00           H  
HETATM   99  H   UNL     1       2.485  -3.922   0.873  1.00  0.00           H  
HETATM  100  H   UNL     1      -0.135  -6.128   0.416  1.00  0.00           H  
HETATM  101  H   UNL     1       0.914  -3.947   2.019  1.00  0.00           H  
HETATM  102  H   UNL     1       0.106  -2.551  -0.485  1.00  0.00           H  
HETATM  103  H   UNL     1      -1.504  -2.087   0.116  1.00  0.00           H  
HETATM  104  H   UNL     1      -0.205  -2.483   1.267  1.00  0.00           H  
HETATM  105  H   UNL     1      -1.873  -5.596  -1.144  1.00  0.00           H  
HETATM  106  H   UNL     1      -2.603  -3.974  -1.220  1.00  0.00           H  
HETATM  107  H   UNL     1      -0.971  -4.248  -1.877  1.00  0.00           H  
HETATM  108  H   UNL     1      -2.415  -5.478   1.355  1.00  0.00           H  
HETATM  109  H   UNL     1      -1.678  -4.192   2.341  1.00  0.00           H  
HETATM  110  H   UNL     1      -5.569  -5.272   1.138  1.00  0.00           H  
HETATM  111  H   UNL     1      -8.380  -2.950   1.561  1.00  0.00           H  
HETATM  112  H   UNL     1      -9.096   0.109   1.969  1.00  0.00           H  
HETATM  113  H   UNL     1      -7.822   1.041   2.791  1.00  0.00           H  
HETATM  114  H   UNL     1     -11.312   4.271  -0.839  1.00  0.00           H  
HETATM  115  H   UNL     1      -7.430   6.793   3.222  1.00  0.00           H  
HETATM  116  H   UNL     1     -10.370   5.969   2.419  1.00  0.00           H  
HETATM  117  H   UNL     1     -10.784  -0.425  -1.195  1.00  0.00           H  
HETATM  118  H   UNL     1     -13.756  -0.097  -4.990  1.00  0.00           H  
HETATM  119  H   UNL     1     -14.185   1.094  -6.095  1.00  0.00           H  
HETATM  120  H   UNL     1     -11.778   4.796  -4.955  1.00  0.00           H  
CONECT    1    2   68   69   70                                       
CONECT    2    1    3   71   72                                       
CONECT    3    2    4   73   74                                       
CONECT    4    3    5   75   76                                       
CONECT    5    4    6   77   78                                       
CONECT    6    5    7   79   80                                       
CONECT    7    6    8   81   82                                       
CONECT    8    7    9   83   84                                       
CONECT    9    8   10   85   86                                       
CONECT   10    9   11   12   13                                       
CONECT   11   10                                                      
CONECT   12   10   87                                                 
CONECT   13   10   14   88   89                                       
CONECT   14   13   15   15   16                                       
CONECT   15   14   14                                                 
CONECT   16   14   17                                                 
CONECT   17   16   18   90   91                                       
CONECT   18   17   19   92   93                                       
CONECT   19   18   20   94                                            
CONECT   20   19   21   21   22                                       
CONECT   21   20   20                                                 
CONECT   22   20   23   95   96                                       
CONECT   23   22   24   97   98                                       
CONECT   24   23   25   99                                            
CONECT   25   24   26   26   27                                       
CONECT   26   25   25                                                 
CONECT   27   25   28   29  100                                       
CONECT   28   27  101                                                 
CONECT   29   27   30   31   32                                       
CONECT   30   29  102  103  104                                       
CONECT   31   29  105  106  107                                       
CONECT   32   29   33  108  109                                       
CONECT   33   32   34                                                 
CONECT   34   33   35   36   36                                       
CONECT   34   37                                                      
CONECT   35   34  110                                                 
CONECT   36   34   34                                                 
CONECT   37   34   38                                                 
CONECT   38   37   39   40   40                                       
CONECT   38   41                                                      
CONECT   39   38  111                                                 
CONECT   40   38   38                                                 
CONECT   41   38   42                                                 
CONECT   42   41   43  112  113                                       
CONECT   43   42   44   45   51                                       
CONECT   44   43                                                      
CONECT   45   43   46                                                 
CONECT   46   45   47   48   58                                       
CONECT   47   46                                                      
CONECT   48   46   49   50   51                                       
CONECT   49   48                                                      
CONECT   50   48  114                                                 
CONECT   51   48   52   43   53                                       
CONECT   52   51                                                      
CONECT   53   51   54                                                 
CONECT   54   53   55   56   57                                       
CONECT   54   57                                                      
CONECT   55   54  115                                                 
CONECT   56   54  116                                                 
CONECT   57   54   54                                                 
CONECT   58   46   59   67                                            
CONECT   59   58   60   60  117                                       
CONECT   60   59   59   61                                            
CONECT   61   60   62   62   67                                       
CONECT   62   61   61   63   64                                       
CONECT   63   62  118  119                                            
CONECT   64   62   65   65                                            
CONECT   65   64   64   66  120                                       
CONECT   66   65   67   67                                            
CONECT   67   66   66   58   61                                       
CONECT   68    1                                                      
CONECT   69    1                                                      
CONECT   70    1                                                      
CONECT   71    2                                                      
CONECT   72    2                                                      
CONECT   73    3                                                      
CONECT   74    3                                                      
CONECT   75    4                                                      
CONECT   76    4                                                      
CONECT   77    5                                                      
CONECT   78    5                                                      
CONECT   79    6                                                      
CONECT   80    6                                                      
CONECT   81    7                                                      
CONECT   82    7                                                      
CONECT   83    8                                                      
CONECT   84    8                                                      
CONECT   85    9                                                      
CONECT   86    9                                                      
CONECT   87   12                                                      
CONECT   88   13                                                      
CONECT   89   13                                                      
CONECT   90   17                                                      
CONECT   91   17                                                      
CONECT   92   18                                                      
CONECT   93   18                                                      
CONECT   94   19                                                      
CONECT   95   22                                                      
CONECT   96   22                                                      
CONECT   97   23                                                      
CONECT   98   23                                                      
CONECT   99   24                                                      
CONECT  100   27                                                      
CONECT  101   28                                                      
CONECT  102   30                                                      
CONECT  103   30                                                      
CONECT  104   30                                                      
CONECT  105   31                                                      
CONECT  106   31                                                      
CONECT  107   31                                                      
CONECT  108   32                                                      
CONECT  109   32                                                      
CONECT  110   35                                                      
CONECT  111   39                                                      
CONECT  112   42                                                      
CONECT  113   42                                                      
CONECT  114   50                                                      
CONECT  115   55                                                      
CONECT  116   56                                                      
CONECT  117   59                                                      
CONECT  118   63                                                      
CONECT  119   63                                                      
CONECT  120   65                                                      
MASTER        0    0    0    0    0    0    0    0  120    0  120    0
END
Download

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
Download

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 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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.319Not 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 Spectral Properties

Collision Cross Sections

NameAdductTypeData SourceValueReference

Retention Indices

Underivatized

Not Available

Derivatized

Not Available
Spectra

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1912101104-7e35d495cf7ce9859ea12015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0931400000-30a5dc8e790f361d8e222015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1900102000-9733ce5dd2393e4d82902015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02cs-2911121304-95c4f4d726c31672c7142015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2901200001-d64086e6ad290cf8085a2015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057i-6900000000-f5b0f2746f14a04bab812015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000000009-9bf4ae5b3338ac3a0ab22021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ta-3200101219-8f81ffb5ed1c99d676272021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00mx-5504710928-f6d12c01db247d7b8c5c2021-09-08View Spectrum

NMR

Spectrum TypeDescriptionDeposition DateView
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16View 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
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