Hmdb loader

Showing metabocard for DG(18:1(12Z)-2OH(9,10)/0:0/i-18:0) (HMDB0299667)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (131)transporters (1) Show 132 proteinsXML
enzymes (131)transporters (1) Show 132 proteins
Record Information
Version5.0
StatusPredicted
Creation Date2021-09-20 01:13:22 UTC
Update Date2022-11-30 20:11:19 UTC
HMDB IDHMDB0299667
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(18:1(12Z)-2OH(9,10)/0:0/i-18:0)
Description(2S)-2-hydroxy-3-[(16-methylheptadecanoyl)oxy]propyl (9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoate belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3. Based on a literature review very few articles have been published on (2S)-2-hydroxy-3-[(16-methylheptadecanoyl)oxy]propyl (9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0299667 (DG(18:1(12Z)-2OH(9,10)/0:0/i-18:0))

DG(18:1(12Z)-2OH(9,10)/0:0/i-18:0)
  Mrv1652309202103132D          

 46 45  0  0  1  0            999 V2000
   24.1444   -6.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2217   -6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1443   -5.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2603   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1828   -8.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8317   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1176   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4035   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6894   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9753   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2612   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5471   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329   -6.6226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8329   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1188   -7.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1188   -7.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4047   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6906   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1514   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4373   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0091   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2950   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7157   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0016   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2875   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5734   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8592   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1451   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0028   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2886   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5745   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0040   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0040   -5.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  6  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4 28  1  0  0  0  0
  5  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
Download

3D MOL for HMDB0299667 (DG(18:1(12Z)-2OH(9,10)/0:0/i-18:0))

HMDB0299667
     RDKit          3D
DG(18:1(12Z)-2OH(9,10)/0:0/i-18:0)
120119  0  0  0  0  0  0  0  0999 V2000
  -16.7777    3.3544    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7041    1.8623    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2427    1.4878    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8194    2.2476   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3584    1.9376   -1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4624    2.3311   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6652    1.5153    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5898    0.0816    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2198   -0.4139   -0.2591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8280    0.2405   -1.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1683   -0.2759    0.7783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9068    1.0680    1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8345   -0.7810    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8353   -2.1947   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5638   -2.6937   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6528   -1.5216    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -0.5030   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -0.9920   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768   -1.3795   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -1.1882   -0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -2.0039   -2.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -2.4375   -1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038   -3.4568   -0.7163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6276   -4.6165   -1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -3.8912   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -2.8560    0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5173    0.2773    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7755   -0.5576    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0179    1.2441    2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8753    2.0131    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    2.3993    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5955    1.5011   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8448    0.7419   -1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3883   -0.1618   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9224    1.6713   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7886    3.9218   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7664    3.5782    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0938    2.5940   -2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3534   -1.4774   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7053    1.2115   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3683   -0.8101    1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2848    1.4982    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0690   -0.5875    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5407   -0.1677   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0536   -2.8730    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7083   -2.4420   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5837   -1.4818   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -2.7872   -2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785   -3.0939    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -5.2932   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -4.5735    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -4.5751   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.5386    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -0.3422    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0990   -1.0025   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711    1.3771   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    1.8624   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1976    0.2663   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9484    2.0491   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    1.5596    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   -0.2264    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2024    0.4609    3.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3795   -0.9203    2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286   -0.1528    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    1.2997    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4381   -0.8701    2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9509   -0.4179    3.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0637    1.9140    2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4973    1.3320    3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5001    2.2396   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6832   -0.5110    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8852    1.1638   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0299667 (DG(18:1(12Z)-2OH(9,10)/0:0/i-18:0))

DG(18:1(12Z)-2OH(9,10)/0:0/i-18:0)
  Mrv1652309202103132D          

 46 45  0  0  1  0            999 V2000
   24.1444   -6.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2217   -6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1443   -5.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2603   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1828   -8.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8317   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1176   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4035   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6894   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9753   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2612   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5471   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329   -6.6226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8329   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1188   -7.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1188   -7.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4047   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6906   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1514   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4373   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0091   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2950   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7157   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0016   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2875   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5734   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8592   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1451   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4310   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7169   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0028   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2886   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5745   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8604   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1463   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4322   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7181   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0040   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0040   -5.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  6  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4 28  1  0  0  0  0
  5  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  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 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0299667

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H74O7/c1-4-5-6-7-18-23-28-36(41)37(42)29-24-19-16-21-26-31-39(44)46-33-35(40)32-45-38(43)30-25-20-15-13-11-9-8-10-12-14-17-22-27-34(2)3/h18,23,34-37,40-42H,4-17,19-22,24-33H2,1-3H3/b23-18-/t35-,36+,37+/m0/s1

> <INCHI_KEY>
YUHLPJVFOMMYRW-JRUNGBTRSA-N

> <FORMULA>
C39H74O7

> <MOLECULAR_WEIGHT>
655.014

> <EXACT_MASS>
654.543454723

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
84.16966201449975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-[(16-methylheptadecanoyl)oxy]propyl (9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoate

> <ALOGPS_LOGP>
8.66

> <JCHEM_LOGP>
10.800275082666666

> <ALOGPS_LOGS>
-6.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.061733959366524

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.434984598847802

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148519607080269

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
190.1981

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-[(16-methylheptadecanoyl)oxy]propyl (9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0299667 (DG(18:1(12Z)-2OH(9,10)/0:0/i-18:0))

HMDB0299667
     RDKit          3D
DG(18:1(12Z)-2OH(9,10)/0:0/i-18:0)
120119  0  0  0  0  0  0  0  0999 V2000
  -16.7777    3.3544    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7041    1.8623    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2427    1.4878    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8194    2.2476   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3584    1.9376   -1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4624    2.3311   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6652    1.5153    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5898    0.0816    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2198   -0.4139   -0.2591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8280    0.2405   -1.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1683   -0.2759    0.7783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9068    1.0680    1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8345   -0.7810    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8353   -2.1947   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5638   -2.6937   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169   -2.7292   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528   -1.5216    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -0.5030   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -0.9920   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768   -1.3795   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -1.1882   -0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -2.0039   -2.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -2.4375   -1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038   -3.4568   -0.7163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6276   -4.6165   -1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -3.8912   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -2.8560    0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -2.0629   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -2.2134   -2.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782   -0.9128   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226   -0.2246   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049    0.9778   -1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006    1.0202   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3049    0.7892    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4087    0.9525    2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6323    0.1712    2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5173    0.2773    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7755   -0.5576    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5705   -0.1266    2.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0179    1.2441    2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8753    2.0131    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    2.3993    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5955    1.5011   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8448    0.7419   -1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3883   -0.1618   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9224    1.6713   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7886    3.9218   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7664    3.5782    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.4833    1.9223   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0938    2.5940   -2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4242    3.3942    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0417    1.9444    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8134   -0.4315    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3130   -0.3326   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3534   -1.4774   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7053    1.2115   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3683   -0.8101    1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2848    1.4982    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0690   -0.5875    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5407   -0.1677   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0536   -2.8730    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7083   -2.4420   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7860   -3.7943   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4191   -2.2692   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911   -3.4040   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126   -3.3862    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233   -1.0657    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -1.9003    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    0.3097   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891    0.0110   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8773   -1.7703   -2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -0.1220   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -1.4818   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -2.7872   -2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785   -3.0939    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -5.2932   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -4.5735    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -4.5751   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.5386    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -0.3422    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    0.0181   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -1.0025   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711    1.3771   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    1.8624   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1976    0.2663   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9484    2.0491   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    1.5596    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   -0.2264    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469    2.0808    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205    0.7824    3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2024    0.4609    3.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3795   -0.9203    2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286   -0.1528    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    1.2997    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876   -1.6207    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3537   -0.6852    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4381   -0.8701    2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9509   -0.4179    3.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0637    1.9140    2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4973    1.3320    3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0526    3.0281    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9598    1.6000    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6404    2.9772    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    3.2710   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5001    2.2396   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7138    0.8837   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5627    0.0679   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6832   -0.5110    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8006   -1.1228   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3210    0.2768    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9518    2.6327   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7554    1.7913   -2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8852    1.1638   -1.7016 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
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 20 21  2  0
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  9 62  1  6
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 46118  1  0
 46119  1  0
 46120  1  0
M  END
Download

PDB for HMDB0299667 (DG(18:1(12Z)-2OH(9,10)/0:0/i-18:0))

HEADER    PROTEIN                                 20-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: DG(18:1(12Z)-2OH(9,10)/0:0/i-18:0)                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-SEP-21         0                                  
HETATM    1  C   UNK     0      45.070 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.275 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.481 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.069 -10.024   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      43.275 -15.205   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      38.352 -12.362   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      38.352 -10.922   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      37.019 -13.133   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.686 -12.362   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.353 -13.133   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.020 -12.362   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.687 -13.133   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.354 -12.362   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      27.688 -10.922   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.355 -14.573   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.149 -13.133   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.816 -12.362   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.483 -13.133   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.150 -12.362   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.817 -13.133   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.484 -12.362   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      43.736  -9.254   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      43.736  -7.814   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      42.403 -10.025   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.070  -9.254   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.737 -10.025   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.404  -9.254   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.071 -10.025   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.738  -9.254   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.405 -10.025   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.072  -9.254   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.739 -10.025   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.405  -9.254   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.072 -10.025   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.739  -9.254   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.406 -10.025   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.073  -9.254   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.740 -10.025   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.407  -9.254   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.407 -10.794   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    3                                                  
CONECT    3    2    5                                                       
CONECT    4    1   28                                                       
CONECT    5    3    7                                                       
CONECT    6    2                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28    4   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   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   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END
Download

3D PDB for HMDB0299667 (DG(18:1(12Z)-2OH(9,10)/0:0/i-18:0))

COMPND    HMDB0299667
HETATM    1  C1  UNL     1     -16.778   3.354   0.705  1.00  0.00           C  
HETATM    2  C2  UNL     1     -16.704   1.862   0.496  1.00  0.00           C  
HETATM    3  C3  UNL     1     -15.243   1.488   0.251  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.819   2.248  -0.994  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.358   1.938  -1.331  1.00  0.00           C  
HETATM    6  C6  UNL     1     -12.462   2.331  -0.240  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.665   1.515   0.440  1.00  0.00           C  
HETATM    8  C8  UNL     1     -11.590   0.082   0.169  1.00  0.00           C  
HETATM    9  C9  UNL     1     -10.220  -0.414  -0.259  1.00  0.00           C  
HETATM   10  O1  UNL     1      -9.828   0.240  -1.453  1.00  0.00           O  
HETATM   11  C10 UNL     1      -9.168  -0.276   0.778  1.00  0.00           C  
HETATM   12  O2  UNL     1      -8.907   1.068   1.115  1.00  0.00           O  
HETATM   13  C11 UNL     1      -7.834  -0.781   0.216  1.00  0.00           C  
HETATM   14  C12 UNL     1      -7.835  -2.195  -0.184  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.564  -2.694  -0.763  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.317  -2.729  -0.016  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.653  -1.522   0.498  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.323  -0.503  -0.569  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.418  -0.992  -1.643  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.077  -1.379  -1.170  1.00  0.00           C  
HETATM   21  O3  UNL     1      -1.635  -1.188  -0.015  1.00  0.00           O  
HETATM   22  O4  UNL     1      -1.253  -2.004  -2.089  1.00  0.00           O  
HETATM   23  C19 UNL     1       0.074  -2.437  -1.770  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.104  -3.457  -0.716  1.00  0.00           C  
HETATM   25  O5  UNL     1      -0.628  -4.616  -1.057  1.00  0.00           O  
HETATM   26  C21 UNL     1       1.467  -3.891  -0.287  1.00  0.00           C  
HETATM   27  O6  UNL     1       2.317  -2.856   0.018  1.00  0.00           O  
HETATM   28  C22 UNL     1       2.999  -2.063  -0.834  1.00  0.00           C  
HETATM   29  O7  UNL     1       2.954  -2.213  -2.068  1.00  0.00           O  
HETATM   30  C23 UNL     1       3.878  -0.913  -0.298  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.523  -0.225  -1.428  1.00  0.00           C  
HETATM   32  C25 UNL     1       5.305   0.978  -1.184  1.00  0.00           C  
HETATM   33  C26 UNL     1       6.501   1.020  -0.293  1.00  0.00           C  
HETATM   34  C27 UNL     1       6.305   0.789   1.142  1.00  0.00           C  
HETATM   35  C28 UNL     1       7.409   0.952   2.100  1.00  0.00           C  
HETATM   36  C29 UNL     1       8.632   0.171   2.109  1.00  0.00           C  
HETATM   37  C30 UNL     1       9.517   0.277   0.926  1.00  0.00           C  
HETATM   38  C31 UNL     1      10.775  -0.558   1.193  1.00  0.00           C  
HETATM   39  C32 UNL     1      11.570  -0.127   2.356  1.00  0.00           C  
HETATM   40  C33 UNL     1      12.018   1.244   2.426  1.00  0.00           C  
HETATM   41  C34 UNL     1      12.875   2.013   1.561  1.00  0.00           C  
HETATM   42  C35 UNL     1      12.646   2.399   0.183  1.00  0.00           C  
HETATM   43  C36 UNL     1      12.595   1.501  -0.969  1.00  0.00           C  
HETATM   44  C37 UNL     1      13.845   0.742  -1.301  1.00  0.00           C  
HETATM   45  C38 UNL     1      14.388  -0.162  -0.250  1.00  0.00           C  
HETATM   46  C39 UNL     1      14.922   1.671  -1.860  1.00  0.00           C  
HETATM   47  H1  UNL     1     -16.789   3.922  -0.250  1.00  0.00           H  
HETATM   48  H2  UNL     1     -17.766   3.578   1.197  1.00  0.00           H  
HETATM   49  H3  UNL     1     -15.931   3.690   1.328  1.00  0.00           H  
HETATM   50  H4  UNL     1     -17.246   1.548  -0.430  1.00  0.00           H  
HETATM   51  H5  UNL     1     -17.045   1.357   1.404  1.00  0.00           H  
HETATM   52  H6  UNL     1     -15.185   0.392   0.091  1.00  0.00           H  
HETATM   53  H7  UNL     1     -14.662   1.801   1.142  1.00  0.00           H  
HETATM   54  H8  UNL     1     -14.933   3.326  -0.849  1.00  0.00           H  
HETATM   55  H9  UNL     1     -15.483   1.922  -1.816  1.00  0.00           H  
HETATM   56  H10 UNL     1     -13.279   0.924  -1.702  1.00  0.00           H  
HETATM   57  H11 UNL     1     -13.094   2.594  -2.219  1.00  0.00           H  
HETATM   58  H12 UNL     1     -12.424   3.394   0.068  1.00  0.00           H  
HETATM   59  H13 UNL     1     -11.042   1.944   1.243  1.00  0.00           H  
HETATM   60  H14 UNL     1     -11.813  -0.431   1.158  1.00  0.00           H  
HETATM   61  H15 UNL     1     -12.313  -0.333  -0.525  1.00  0.00           H  
HETATM   62  H16 UNL     1     -10.353  -1.477  -0.520  1.00  0.00           H  
HETATM   63  H17 UNL     1      -9.705   1.212  -1.297  1.00  0.00           H  
HETATM   64  H18 UNL     1      -9.368  -0.810   1.705  1.00  0.00           H  
HETATM   65  H19 UNL     1      -8.285   1.498   0.493  1.00  0.00           H  
HETATM   66  H20 UNL     1      -7.069  -0.588   0.985  1.00  0.00           H  
HETATM   67  H21 UNL     1      -7.541  -0.168  -0.671  1.00  0.00           H  
HETATM   68  H22 UNL     1      -8.054  -2.873   0.717  1.00  0.00           H  
HETATM   69  H23 UNL     1      -8.708  -2.442  -0.853  1.00  0.00           H  
HETATM   70  H24 UNL     1      -6.786  -3.794  -1.047  1.00  0.00           H  
HETATM   71  H25 UNL     1      -6.419  -2.269  -1.823  1.00  0.00           H  
HETATM   72  H26 UNL     1      -4.591  -3.404  -0.582  1.00  0.00           H  
HETATM   73  H27 UNL     1      -5.513  -3.386   0.910  1.00  0.00           H  
HETATM   74  H28 UNL     1      -5.023  -1.066   1.392  1.00  0.00           H  
HETATM   75  H29 UNL     1      -3.594  -1.900   0.810  1.00  0.00           H  
HETATM   76  H30 UNL     1      -3.751   0.310  -0.025  1.00  0.00           H  
HETATM   77  H31 UNL     1      -5.189   0.011  -0.992  1.00  0.00           H  
HETATM   78  H32 UNL     1      -3.877  -1.770  -2.291  1.00  0.00           H  
HETATM   79  H33 UNL     1      -3.258  -0.122  -2.346  1.00  0.00           H  
HETATM   80  H34 UNL     1       0.584  -1.482  -1.489  1.00  0.00           H  
HETATM   81  H35 UNL     1       0.495  -2.787  -2.721  1.00  0.00           H  
HETATM   82  H36 UNL     1      -0.478  -3.094   0.212  1.00  0.00           H  
HETATM   83  H37 UNL     1      -0.495  -5.293  -0.346  1.00  0.00           H  
HETATM   84  H38 UNL     1       1.370  -4.573   0.633  1.00  0.00           H  
HETATM   85  H39 UNL     1       1.902  -4.575  -1.077  1.00  0.00           H  
HETATM   86  H40 UNL     1       4.619  -1.539   0.301  1.00  0.00           H  
HETATM   87  H41 UNL     1       3.262  -0.342   0.375  1.00  0.00           H  
HETATM   88  H42 UNL     1       3.665   0.018  -2.164  1.00  0.00           H  
HETATM   89  H43 UNL     1       5.099  -1.002  -2.033  1.00  0.00           H  
HETATM   90  H44 UNL     1       5.671   1.377  -2.201  1.00  0.00           H  
HETATM   91  H45 UNL     1       4.611   1.862  -0.885  1.00  0.00           H  
HETATM   92  H46 UNL     1       7.198   0.266  -0.772  1.00  0.00           H  
HETATM   93  H47 UNL     1       6.948   2.049  -0.434  1.00  0.00           H  
HETATM   94  H48 UNL     1       5.510   1.560   1.468  1.00  0.00           H  
HETATM   95  H49 UNL     1       5.862  -0.226   1.360  1.00  0.00           H  
HETATM   96  H50 UNL     1       7.647   2.081   2.160  1.00  0.00           H  
HETATM   97  H51 UNL     1       6.921   0.782   3.144  1.00  0.00           H  
HETATM   98  H52 UNL     1       9.202   0.461   3.068  1.00  0.00           H  
HETATM   99  H53 UNL     1       8.380  -0.920   2.326  1.00  0.00           H  
HETATM  100  H54 UNL     1       9.029  -0.153   0.033  1.00  0.00           H  
HETATM  101  H55 UNL     1       9.894   1.300   0.734  1.00  0.00           H  
HETATM  102  H56 UNL     1      10.388  -1.621   1.479  1.00  0.00           H  
HETATM  103  H57 UNL     1      11.354  -0.685   0.298  1.00  0.00           H  
HETATM  104  H58 UNL     1      12.438  -0.870   2.483  1.00  0.00           H  
HETATM  105  H59 UNL     1      10.951  -0.418   3.289  1.00  0.00           H  
HETATM  106  H60 UNL     1      11.064   1.914   2.697  1.00  0.00           H  
HETATM  107  H61 UNL     1      12.497   1.332   3.510  1.00  0.00           H  
HETATM  108  H62 UNL     1      13.053   3.028   2.125  1.00  0.00           H  
HETATM  109  H63 UNL     1      13.960   1.600   1.690  1.00  0.00           H  
HETATM  110  H64 UNL     1      11.640   2.977   0.181  1.00  0.00           H  
HETATM  111  H65 UNL     1      13.337   3.271  -0.125  1.00  0.00           H  
HETATM  112  H66 UNL     1      12.500   2.240  -1.889  1.00  0.00           H  
HETATM  113  H67 UNL     1      11.714   0.884  -1.126  1.00  0.00           H  
HETATM  114  H68 UNL     1      13.563   0.068  -2.171  1.00  0.00           H  
HETATM  115  H69 UNL     1      13.683  -0.511   0.510  1.00  0.00           H  
HETATM  116  H70 UNL     1      14.801  -1.123  -0.703  1.00  0.00           H  
HETATM  117  H71 UNL     1      15.321   0.277   0.230  1.00  0.00           H  
HETATM  118  H72 UNL     1      14.952   2.633  -1.304  1.00  0.00           H  
HETATM  119  H73 UNL     1      14.755   1.791  -2.929  1.00  0.00           H  
HETATM  120  H74 UNL     1      15.885   1.164  -1.702  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6   56   57
CONECT    6    7    7   58
CONECT    7    8   59
CONECT    8    9   60   61
CONECT    9   10   11   62
CONECT   10   63
CONECT   11   12   13   64
CONECT   12   65
CONECT   13   14   66   67
CONECT   14   15   68   69
CONECT   15   16   70   71
CONECT   16   17   72   73
CONECT   17   18   74   75
CONECT   18   19   76   77
CONECT   19   20   78   79
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   80   81
CONECT   24   25   26   82
CONECT   25   83
CONECT   26   27   84   85
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   86   87
CONECT   31   32   88   89
CONECT   32   33   90   91
CONECT   33   34   92   93
CONECT   34   35   94   95
CONECT   35   36   96   97
CONECT   36   37   98   99
CONECT   37   38  100  101
CONECT   38   39  102  103
CONECT   39   40  104  105
CONECT   40   41  106  107
CONECT   41   42  108  109
CONECT   42   43  110  111
CONECT   43   44  112  113
CONECT   44   45   46  114
CONECT   45  115  116  117
CONECT   46  118  119  120
END
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SMILES for HMDB0299667 (DG(18:1(12Z)-2OH(9,10)/0:0/i-18:0))

CCCCC\C=C/C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCC(C)C
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INCHI for HMDB0299667 (DG(18:1(12Z)-2OH(9,10)/0:0/i-18:0))

InChI=1S/C39H74O7/c1-4-5-6-7-18-23-28-36(41)37(42)29-24-19-16-21-26-31-39(44)46-33-35(40)32-45-38(43)30-25-20-15-13-11-9-8-10-12-14-17-22-27-34(2)3/h18,23,34-37,40-42H,4-17,19-22,24-33H2,1-3H3/b23-18-/t35-,36+,37+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2S)-2-Hydroxy-3-[(16-methylheptadecanoyl)oxy]propyl (9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoic acidGenerator
Chemical FormulaC39H74O7
Average Molecular Weight655.014
Monoisotopic Molecular Weight654.543454723
IUPAC Name(2S)-2-hydroxy-3-[(16-methylheptadecanoyl)oxy]propyl (9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoate
Traditional Name(2S)-2-hydroxy-3-[(16-methylheptadecanoyl)oxy]propyl (9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoate
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C39H74O7/c1-4-5-6-7-18-23-28-36(41)37(42)29-24-19-16-21-26-31-39(44)46-33-35(40)32-45-38(43)30-25-20-15-13-11-9-8-10-12-14-17-22-27-34(2)3/h18,23,34-37,40-42H,4-17,19-22,24-33H2,1-3H3/b23-18-/t35-,36+,37+/m0/s1
InChI KeyYUHLPJVFOMMYRW-JRUNGBTRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,3-diacylglycerols
Alternative Parents
Substituents
  • 1,3-acyl-sn-glycerol
  • Fatty alcohol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP8.66ALOGPS
logP10.8ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)13.43ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity190.2 m³·mol⁻¹ChemAxon
Polarizability84.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+271.95232859911
AllCCS[M+H-H2O]+271.64832859911
AllCCS[M+Na]+272.26632859911
AllCCS[M+NH4]+272.20132859911
AllCCS[M-H]-259.90832859911
AllCCS[M+Na-2H]-265.59632859911
AllCCS[M+HCOO]-271.92532859911
DeepCCS[M+H]+267.50330932474
DeepCCS[M-H]-265.46530932474
DeepCCS[M-2H]-298.70530932474
DeepCCS[M+Na]+273.41630932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202232.1652 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.12 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5186.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid518.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid345.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid215.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid942.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1609.1 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 Acid1310.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)140.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3081.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1039.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2977.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1088.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid719.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate460.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA578.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound157007774
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Diacylglycerol kinase theta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:
DGKQ
Uniprot ID:
P52824
Molecular weight:
101154.0
Enzyme Details
2. Pancreatic triacylglycerol lipase
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
PNLIP
Uniprot ID:
P16233
Molecular weight:
51156.48
Enzyme Details
3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB1
Uniprot ID:
Q9NQ66
Molecular weight:
138565.805
Enzyme Details
4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:
PLCB4
Uniprot ID:
Q15147
Molecular weight:
136105.065
Enzyme Details
5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB2
Uniprot ID:
Q00722
Molecular weight:
134023.21
Enzyme Details
6. Diacylglycerol kinase gamma
General function:
Involved in diacylglycerol kinase activity
Specific function:
Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:
DGKG
Uniprot ID:
P49619
Molecular weight:
89095.3
Enzyme Details
7. Hepatic triacylglycerol lipase
General function:
Involved in catalytic activity
Specific function:
Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:
LIPC
Uniprot ID:
P11150
Molecular weight:
55914.1
Enzyme Details
8. Lysosomal acid lipase/cholesteryl ester hydrolase
General function:
Involved in lipid metabolic process
Specific function:
Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:
LIPA
Uniprot ID:
P38571
Molecular weight:
45418.71
Enzyme Details
9. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB3
Uniprot ID:
Q01970
Molecular weight:
138797.725
Enzyme Details
10. Inactive pancreatic lipase-related protein 1
General function:
Involved in catalytic activity
Specific function:
May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:
PNLIPRP1
Uniprot ID:
P54315
Molecular weight:
Not Available

Transporters

Enzyme Details
1. Long-chain fatty acid transport protein 1
General function:
Lipid transport and metabolism
Specific function:
Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:
SLC27A1
Uniprot ID:
Q6PCB7
Molecular weight:
71107.5

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters