Hmdb loader

Showing metabocard for DG(a-21:0/a-25:0/0:0) (HMDB0094407)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (131)transporters (1) Show 132 proteinsXML
enzymes (131)transporters (1) Show 132 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-05-19 05:57:06 UTC
Update Date2022-11-30 19:16:38 UTC
HMDB IDHMDB0094407
Secondary Accession Numbers
  • HMDB94407
Metabolite Identification
Common NameDG(a-21:0/a-25:0/0:0)
DescriptionDG(a-21:0/a-25:0/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(a-21:0/a-25:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Data?1563871187
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0094407 (DG(a-21:0/a-25:0/0:0))

DG(a-21:0/a-25:0/0:0)
  Mrv1652303032023252D          

 55 54  0  0  1  0            999 V2000
   24.1443   -6.4802    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
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -9.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0044   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5761   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8620   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1478   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4337   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0054   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2913   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8630   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1489   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0065   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2923   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5782   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1499   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4358   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075   -7.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2934   -8.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -7.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776   -7.0346    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  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34  5  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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
 45 46  1  0  0  0  0
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 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
Download

3D MOL for HMDB0094407 (DG(a-21:0/a-25:0/0:0))

HMDB0094407
     RDKit          3D
DG(a-21:0/a-25:0/0:0)
150149  0  0  0  0  0  0  0  0999 V2000
   -2.4631    0.7631    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    0.8059   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    1.9536   -1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665    1.7899   -2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215    2.0992   -2.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    2.3575   -2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472    2.4827   -3.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    2.7517   -3.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    4.0796   -2.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    4.3761   -2.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    5.6130   -1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174    6.9269   -2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    7.6158   -2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    8.0154   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146    7.0507   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    6.1705   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    5.1855    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    5.7642    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987    4.5407    2.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    4.9655    3.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    3.7548    4.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    2.8947    5.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    1.6806    5.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    0.7841    6.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.2168    5.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    0.5107    4.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -0.6536    5.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -1.2028    4.5722 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4247   -0.8699    4.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365   -1.3869    3.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245   -2.6879    4.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -3.4366    3.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091   -3.3197    2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -2.3947    1.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892   -4.1912    1.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159   -5.6482    1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -6.1743    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319   -5.6358    1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -6.2735    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -5.6335    1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835   -6.2128    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343   -5.6487    1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128   -4.1757    1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661   -3.8125    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -4.4734   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238   -4.0787   -1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496   -4.4836   -2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -4.1178   -4.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990   -4.5578   -4.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -4.2478   -6.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450   -2.8206   -6.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   -2.7454   -8.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -1.9560   -6.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -1.8155   -4.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    0.5987    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -0.0332    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    1.7588    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -0.1371   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    0.9728   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747    2.8684   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878    2.4629   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    2.0928   -3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145    0.7428   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    1.2059   -3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    2.9671   -3.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    3.1558   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    1.4161   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    1.6104   -4.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    3.3776   -4.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    2.8618   -4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024    1.9429   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.9239   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.8021   -3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    3.5200   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    4.2667   -3.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9698    5.5043   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258    5.4812   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917    7.6675   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    6.9469   -3.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    8.5878   -2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    7.1343   -2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    8.6013   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927    8.8466   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    6.3907    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    7.6490    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    6.8441   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    5.7031   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    4.4010    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    4.6255   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    6.3665    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    6.3282    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    4.0668    2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    3.8604    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    5.5841    4.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    5.5245    3.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    4.0508    5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    3.1078    4.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    2.6347    4.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    3.5073    5.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    2.0619    6.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    1.0932    5.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -0.1016    6.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    1.3278    7.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766   -0.7503    3.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0094407 (DG(a-21:0/a-25:0/0:0))

DG(a-21:0/a-25:0/0:0)
  Mrv1652303032023252D          

 55 54  0  0  1  0            999 V2000
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   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2923   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8640   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34  5  1  0  0  0  0
 34 35  2  0  0  0  0
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 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094407

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C49H96O5/c1-5-45(3)39-35-31-27-23-19-15-11-9-7-8-10-12-18-22-26-30-34-38-42-49(52)54-47(43-50)44-53-48(51)41-37-33-29-25-21-17-14-13-16-20-24-28-32-36-40-46(4)6-2/h45-47,50H,5-44H2,1-4H3/t45?,46?,47-/m0/s1

> <INCHI_KEY>
WPIKCEDKFAPCKS-PGENFBPVSA-N

> <FORMULA>
C49H96O5

> <MOLECULAR_WEIGHT>
765.302

> <EXACT_MASS>
764.725776191

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
103.96921248513769

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(18-methylicosanoyl)oxy]propan-2-yl 22-methyltetracosanoate

> <ALOGPS_LOGP>
10.81

> <JCHEM_LOGP>
17.911955954666666

> <ALOGPS_LOGS>
-7.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
232.00810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(18-methylicosanoyl)oxy]propan-2-yl 22-methyltetracosanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0094407 (DG(a-21:0/a-25:0/0:0))

HMDB0094407
     RDKit          3D
DG(a-21:0/a-25:0/0:0)
150149  0  0  0  0  0  0  0  0999 V2000
   -2.4631    0.7631    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    0.8059   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    1.9536   -1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665    1.7899   -2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215    2.0992   -2.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    2.3575   -2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472    2.4827   -3.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    2.7517   -3.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    4.0796   -2.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    4.3761   -2.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    5.6130   -1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0094407 (DG(a-21:0/a-25:0/0:0))

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: DG(a-21:0/a-25:0/0:0)                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
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HETATM   23  C   UNK     0      21.878 -15.974   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.545 -15.203   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.212 -15.974   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.879 -15.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.546 -15.974   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.213 -15.203   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.880 -15.974   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.547 -15.203   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.214 -15.974   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.214 -14.434   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.881 -15.205   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.357 -13.133   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.024 -12.362   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.691 -13.133   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.358 -12.362   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.358 -13.902   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.025 -13.131   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3   34                                                       
CONECT    6    2    8                                                       
CONECT    7    2                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34    5   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   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                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END
Download

3D PDB for HMDB0094407 (DG(a-21:0/a-25:0/0:0))

COMPND    HMDB0094407
HETATM    1  C1  UNL     1      -2.463   0.763   0.496  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.492   0.806  -0.658  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.865   1.954  -1.566  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.266   1.790  -2.108  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.921   2.099  -2.723  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.509   2.357  -2.280  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.347   2.483  -3.508  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.802   2.752  -3.264  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.984   4.080  -2.519  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.394   4.376  -2.266  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.815   5.613  -1.563  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.517   6.927  -2.072  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.245   7.616  -2.179  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.482   8.015  -0.989  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.915   7.051  -0.051  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.810   6.170  -0.551  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.342   5.185   0.462  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.222   5.764   1.727  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.599   4.541   2.587  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.217   4.965   3.897  1.00  0.00           C  
HETATM   21  C21 UNL     1      -1.573   3.755   4.704  1.00  0.00           C  
HETATM   22  C22 UNL     1      -0.402   2.895   5.080  1.00  0.00           C  
HETATM   23  C23 UNL     1      -0.846   1.681   5.851  1.00  0.00           C  
HETATM   24  C24 UNL     1       0.246   0.784   6.300  1.00  0.00           C  
HETATM   25  C25 UNL     1       1.098   0.217   5.247  1.00  0.00           C  
HETATM   26  O1  UNL     1       0.888   0.511   4.044  1.00  0.00           O  
HETATM   27  O2  UNL     1       2.154  -0.654   5.547  1.00  0.00           O  
HETATM   28  C26 UNL     1       3.009  -1.203   4.572  1.00  0.00           C  
HETATM   29  C27 UNL     1       4.425  -0.870   4.927  1.00  0.00           C  
HETATM   30  O3  UNL     1       5.336  -1.387   3.989  1.00  0.00           O  
HETATM   31  C28 UNL     1       2.824  -2.688   4.590  1.00  0.00           C  
HETATM   32  O4  UNL     1       3.602  -3.437   3.774  1.00  0.00           O  
HETATM   33  C29 UNL     1       3.709  -3.320   2.393  1.00  0.00           C  
HETATM   34  O5  UNL     1       2.977  -2.395   1.921  1.00  0.00           O  
HETATM   35  C30 UNL     1       4.589  -4.191   1.601  1.00  0.00           C  
HETATM   36  C31 UNL     1       4.316  -5.648   1.651  1.00  0.00           C  
HETATM   37  C32 UNL     1       3.037  -6.174   1.123  1.00  0.00           C  
HETATM   38  C33 UNL     1       1.832  -5.636   1.797  1.00  0.00           C  
HETATM   39  C34 UNL     1       0.561  -6.274   1.212  1.00  0.00           C  
HETATM   40  C35 UNL     1      -0.615  -5.633   1.921  1.00  0.00           C  
HETATM   41  C36 UNL     1      -1.884  -6.213   1.395  1.00  0.00           C  
HETATM   42  C37 UNL     1      -3.134  -5.649   1.986  1.00  0.00           C  
HETATM   43  C38 UNL     1      -3.313  -4.176   1.769  1.00  0.00           C  
HETATM   44  C39 UNL     1      -3.366  -3.813   0.292  1.00  0.00           C  
HETATM   45  C40 UNL     1      -4.484  -4.473  -0.419  1.00  0.00           C  
HETATM   46  C41 UNL     1      -4.524  -4.079  -1.860  1.00  0.00           C  
HETATM   47  C42 UNL     1      -3.250  -4.484  -2.556  1.00  0.00           C  
HETATM   48  C43 UNL     1      -3.304  -4.118  -4.033  1.00  0.00           C  
HETATM   49  C44 UNL     1      -1.999  -4.558  -4.656  1.00  0.00           C  
HETATM   50  C45 UNL     1      -1.948  -4.248  -6.107  1.00  0.00           C  
HETATM   51  C46 UNL     1      -2.045  -2.821  -6.513  1.00  0.00           C  
HETATM   52  C47 UNL     1      -2.027  -2.745  -8.077  1.00  0.00           C  
HETATM   53  C48 UNL     1      -0.873  -1.956  -6.131  1.00  0.00           C  
HETATM   54  C49 UNL     1      -0.557  -1.815  -4.699  1.00  0.00           C  
HETATM   55  H1  UNL     1      -1.957   0.599   1.481  1.00  0.00           H  
HETATM   56  H2  UNL     1      -3.227  -0.033   0.387  1.00  0.00           H  
HETATM   57  H3  UNL     1      -2.944   1.759   0.584  1.00  0.00           H  
HETATM   58  H4  UNL     1      -1.463  -0.137  -1.227  1.00  0.00           H  
HETATM   59  H5  UNL     1      -0.484   0.973  -0.230  1.00  0.00           H  
HETATM   60  H6  UNL     1      -1.875   2.868  -0.923  1.00  0.00           H  
HETATM   61  H7  UNL     1      -3.988   2.463  -1.593  1.00  0.00           H  
HETATM   62  H8  UNL     1      -3.290   2.093  -3.175  1.00  0.00           H  
HETATM   63  H9  UNL     1      -3.615   0.743  -2.065  1.00  0.00           H  
HETATM   64  H10 UNL     1      -1.003   1.206  -3.352  1.00  0.00           H  
HETATM   65  H11 UNL     1      -1.281   2.967  -3.339  1.00  0.00           H  
HETATM   66  H12 UNL     1       0.586   3.156  -1.552  1.00  0.00           H  
HETATM   67  H13 UNL     1       0.826   1.416  -1.760  1.00  0.00           H  
HETATM   68  H14 UNL     1       1.177   1.610  -4.147  1.00  0.00           H  
HETATM   69  H15 UNL     1       0.941   3.378  -4.072  1.00  0.00           H  
HETATM   70  H16 UNL     1       3.302   2.862  -4.238  1.00  0.00           H  
HETATM   71  H17 UNL     1       3.302   1.943  -2.706  1.00  0.00           H  
HETATM   72  H18 UNL     1       2.464   3.924  -1.553  1.00  0.00           H  
HETATM   73  H19 UNL     1       2.423   4.802  -3.101  1.00  0.00           H  
HETATM   74  H20 UNL     1       4.882   3.520  -1.676  1.00  0.00           H  
HETATM   75  H21 UNL     1       4.948   4.267  -3.264  1.00  0.00           H  
HETATM   76  H22 UNL     1       5.970   5.504  -1.539  1.00  0.00           H  
HETATM   77  H23 UNL     1       4.626   5.481  -0.450  1.00  0.00           H  
HETATM   78  H24 UNL     1       5.292   7.667  -1.606  1.00  0.00           H  
HETATM   79  H25 UNL     1       4.955   6.947  -3.152  1.00  0.00           H  
HETATM   80  H26 UNL     1       3.448   8.588  -2.753  1.00  0.00           H  
HETATM   81  H27 UNL     1       2.503   7.134  -2.889  1.00  0.00           H  
HETATM   82  H28 UNL     1       1.576   8.601  -1.387  1.00  0.00           H  
HETATM   83  H29 UNL     1       2.993   8.847  -0.402  1.00  0.00           H  
HETATM   84  H30 UNL     1       2.633   6.391   0.474  1.00  0.00           H  
HETATM   85  H31 UNL     1       1.450   7.649   0.797  1.00  0.00           H  
HETATM   86  H32 UNL     1      -0.121   6.844  -0.727  1.00  0.00           H  
HETATM   87  H33 UNL     1       0.942   5.703  -1.517  1.00  0.00           H  
HETATM   88  H34 UNL     1       1.078   4.401   0.716  1.00  0.00           H  
HETATM   89  H35 UNL     1      -0.517   4.626  -0.016  1.00  0.00           H  
HETATM   90  H36 UNL     1      -1.119   6.367   1.567  1.00  0.00           H  
HETATM   91  H37 UNL     1       0.495   6.328   2.319  1.00  0.00           H  
HETATM   92  H38 UNL     1       0.395   4.067   2.846  1.00  0.00           H  
HETATM   93  H39 UNL     1      -1.253   3.860   2.040  1.00  0.00           H  
HETATM   94  H40 UNL     1      -0.533   5.584   4.500  1.00  0.00           H  
HETATM   95  H41 UNL     1      -2.165   5.524   3.701  1.00  0.00           H  
HETATM   96  H42 UNL     1      -2.094   4.051   5.654  1.00  0.00           H  
HETATM   97  H43 UNL     1      -2.288   3.108   4.153  1.00  0.00           H  
HETATM   98  H44 UNL     1       0.156   2.635   4.169  1.00  0.00           H  
HETATM   99  H45 UNL     1       0.315   3.507   5.700  1.00  0.00           H  
HETATM  100  H46 UNL     1      -1.385   2.062   6.772  1.00  0.00           H  
HETATM  101  H47 UNL     1      -1.570   1.093   5.243  1.00  0.00           H  
HETATM  102  H48 UNL     1      -0.156  -0.102   6.877  1.00  0.00           H  
HETATM  103  H49 UNL     1       0.869   1.328   7.076  1.00  0.00           H  
HETATM  104  H50 UNL     1       2.677  -0.750   3.610  1.00  0.00           H  
HETATM  105  H51 UNL     1       4.739  -1.294   5.902  1.00  0.00           H  
HETATM  106  H52 UNL     1       4.568   0.245   5.052  1.00  0.00           H  
HETATM  107  H53 UNL     1       5.735  -0.584   3.526  1.00  0.00           H  
HETATM  108  H54 UNL     1       2.995  -3.011   5.656  1.00  0.00           H  
HETATM  109  H55 UNL     1       1.744  -2.893   4.408  1.00  0.00           H  
HETATM  110  H56 UNL     1       4.504  -3.899   0.505  1.00  0.00           H  
HETATM  111  H57 UNL     1       5.661  -3.950   1.836  1.00  0.00           H  
HETATM  112  H58 UNL     1       5.148  -6.164   1.050  1.00  0.00           H  
HETATM  113  H59 UNL     1       4.481  -6.064   2.697  1.00  0.00           H  
HETATM  114  H60 UNL     1       3.080  -7.296   1.256  1.00  0.00           H  
HETATM  115  H61 UNL     1       2.988  -6.062   0.005  1.00  0.00           H  
HETATM  116  H62 UNL     1       1.843  -5.897   2.857  1.00  0.00           H  
HETATM  117  H63 UNL     1       1.733  -4.580   1.557  1.00  0.00           H  
HETATM  118  H64 UNL     1       0.551  -7.356   1.359  1.00  0.00           H  
HETATM  119  H65 UNL     1       0.578  -6.024   0.134  1.00  0.00           H  
HETATM  120  H66 UNL     1      -0.512  -4.544   1.772  1.00  0.00           H  
HETATM  121  H67 UNL     1      -0.528  -5.803   3.014  1.00  0.00           H  
HETATM  122  H68 UNL     1      -1.846  -7.311   1.545  1.00  0.00           H  
HETATM  123  H69 UNL     1      -1.913  -6.062   0.295  1.00  0.00           H  
HETATM  124  H70 UNL     1      -4.039  -6.165   1.613  1.00  0.00           H  
HETATM  125  H71 UNL     1      -3.110  -5.825   3.082  1.00  0.00           H  
HETATM  126  H72 UNL     1      -2.581  -3.560   2.323  1.00  0.00           H  
HETATM  127  H73 UNL     1      -4.310  -3.900   2.173  1.00  0.00           H  
HETATM  128  H74 UNL     1      -2.404  -4.099  -0.211  1.00  0.00           H  
HETATM  129  H75 UNL     1      -3.454  -2.719   0.153  1.00  0.00           H  
HETATM  130  H76 UNL     1      -5.472  -4.135   0.027  1.00  0.00           H  
HETATM  131  H77 UNL     1      -4.439  -5.585  -0.403  1.00  0.00           H  
HETATM  132  H78 UNL     1      -4.617  -2.971  -1.942  1.00  0.00           H  
HETATM  133  H79 UNL     1      -5.346  -4.580  -2.418  1.00  0.00           H  
HETATM  134  H80 UNL     1      -3.042  -5.565  -2.430  1.00  0.00           H  
HETATM  135  H81 UNL     1      -2.341  -3.948  -2.157  1.00  0.00           H  
HETATM  136  H82 UNL     1      -4.132  -4.680  -4.512  1.00  0.00           H  
HETATM  137  H83 UNL     1      -3.497  -3.050  -4.105  1.00  0.00           H  
HETATM  138  H84 UNL     1      -2.007  -5.702  -4.595  1.00  0.00           H  
HETATM  139  H85 UNL     1      -1.137  -4.275  -4.055  1.00  0.00           H  
HETATM  140  H86 UNL     1      -0.976  -4.638  -6.500  1.00  0.00           H  
HETATM  141  H87 UNL     1      -2.776  -4.823  -6.593  1.00  0.00           H  
HETATM  142  H88 UNL     1      -3.011  -2.405  -6.220  1.00  0.00           H  
HETATM  143  H89 UNL     1      -1.150  -3.288  -8.468  1.00  0.00           H  
HETATM  144  H90 UNL     1      -1.893  -1.676  -8.304  1.00  0.00           H  
HETATM  145  H91 UNL     1      -2.996  -3.065  -8.472  1.00  0.00           H  
HETATM  146  H92 UNL     1       0.000  -2.280  -6.752  1.00  0.00           H  
HETATM  147  H93 UNL     1      -1.104  -0.928  -6.535  1.00  0.00           H  
HETATM  148  H94 UNL     1       0.301  -2.457  -4.367  1.00  0.00           H  
HETATM  149  H95 UNL     1      -0.175  -0.766  -4.515  1.00  0.00           H  
HETATM  150  H96 UNL     1      -1.425  -1.932  -4.055  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4    5   60
CONECT    4   61   62   63
CONECT    5    6   64   65
CONECT    6    7   66   67
CONECT    7    8   68   69
CONECT    8    9   70   71
CONECT    9   10   72   73
CONECT   10   11   74   75
CONECT   11   12   76   77
CONECT   12   13   78   79
CONECT   13   14   80   81
CONECT   14   15   82   83
CONECT   15   16   84   85
CONECT   16   17   86   87
CONECT   17   18   88   89
CONECT   18   19   90   91
CONECT   19   20   92   93
CONECT   20   21   94   95
CONECT   21   22   96   97
CONECT   22   23   98   99
CONECT   23   24  100  101
CONECT   24   25  102  103
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   31  104
CONECT   29   30  105  106
CONECT   30  107
CONECT   31   32  108  109
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36  110  111
CONECT   36   37  112  113
CONECT   37   38  114  115
CONECT   38   39  116  117
CONECT   39   40  118  119
CONECT   40   41  120  121
CONECT   41   42  122  123
CONECT   42   43  124  125
CONECT   43   44  126  127
CONECT   44   45  128  129
CONECT   45   46  130  131
CONECT   46   47  132  133
CONECT   47   48  134  135
CONECT   48   49  136  137
CONECT   49   50  138  139
CONECT   50   51  140  141
CONECT   51   52   53  142
CONECT   52  143  144  145
CONECT   53   54  146  147
CONECT   54  148  149  150
END
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SMILES for HMDB0094407 (DG(a-21:0/a-25:0/0:0))

[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
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INCHI for HMDB0094407 (DG(a-21:0/a-25:0/0:0))

InChI=1S/C49H96O5/c1-5-45(3)39-35-31-27-23-19-15-11-9-7-8-10-12-18-22-26-30-34-38-42-49(52)54-47(43-50)44-53-48(51)41-37-33-29-25-21-17-14-13-16-20-24-28-32-36-40-46(4)6-2/h45-47,50H,5-44H2,1-4H3/t45?,46?,47-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-anteisoheneicosanoyl-2-anteisopentacosanoyl-sn-glycerolSMPDB, HMDB
DG(a-21:0/a-25:0)SMPDB, HMDB
DG(46:0)SMPDB, HMDB
Dag(a-21:0/a-25:0)SMPDB, HMDB
Dag(46:0)SMPDB, HMDB
Diacylglycerol(a-21:0/a-25:0)SMPDB, HMDB
Diacylglycerol(46:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(a-21:0/a-25:0/0:0)SMPDB
(2S)-1-Hydroxy-3-[(18-methylicosanoyl)oxy]propan-2-yl 22-methyltetracosanoic acidGenerator, HMDB
Chemical FormulaC49H96O5
Average Molecular Weight765.302
Monoisotopic Molecular Weight764.725776191
IUPAC Name(2S)-1-hydroxy-3-[(18-methylicosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
Traditional Name(2S)-1-hydroxy-3-[(18-methylicosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C49H96O5/c1-5-45(3)39-35-31-27-23-19-15-11-9-7-8-10-12-18-22-26-30-34-38-42-49(52)54-47(43-50)44-53-48(51)41-37-33-29-25-21-17-14-13-16-20-24-28-32-36-40-46(4)6-2/h45-47,50H,5-44H2,1-4H3/t45?,46?,47-/m0/s1
InChI KeyWPIKCEDKFAPCKS-PGENFBPVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
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
logP10.81ALOGPS
logP17.91ChemAxon
logS-7.8ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity232.01 m³·mol⁻¹ChemAxon
Polarizability103.97 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
DarkChem[M+H]+289.50231661259
DarkChem[M-H]-276.1431661259
DeepCCS[M+H]+286.8530932474
DeepCCS[M-H]-284.49230932474
DeepCCS[M-2H]-317.37930932474
DeepCCS[M+Na]+292.94330932474
AllCCS[M+H]+299.832859911
AllCCS[M+H-H2O]+299.732859911
AllCCS[M+NH4]+299.932859911
AllCCS[M+Na]+299.932859911
AllCCS[M-H]-282.832859911
AllCCS[M+Na-2H]-288.032859911
AllCCS[M+HCOO]-293.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DG(a-21:0/a-25:0/0:0)[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC4294.2Standard polar33892256
DG(a-21:0/a-25:0/0:0)[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC5042.0Standard non polar33892256
DG(a-21:0/a-25:0/0:0)[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC5382.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - DG(a-21:0/a-25:0/0:0) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DG(a-21:0/a-25:0/0:0) GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-21:0/a-25:0/0:0) 10V, Positive-QTOFsplash10-001i-0000000900-fc2a5c26c46ad6e792002017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-21:0/a-25:0/0:0) 20V, Positive-QTOFsplash10-001s-0009900900-0b7486e6489c6484ef9c2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-21:0/a-25:0/0:0) 40V, Positive-QTOFsplash10-001r-0009900900-2f38ba65b0576e280e7e2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-21:0/a-25:0/0:0) 10V, Positive-QTOFsplash10-014i-1019500600-5e1d368311a219487dd32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-21:0/a-25:0/0:0) 20V, Positive-QTOFsplash10-066s-1019100100-26466f77763cb39f5c572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-21:0/a-25:0/0:0) 40V, Positive-QTOFsplash10-0aor-9406100000-4c0c51b665936bce14d42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-21:0/a-25:0/0:0) 10V, Negative-QTOFsplash10-03gi-1009000400-dbb16d076e34b61f30332021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-21:0/a-25:0/0:0) 20V, Negative-QTOFsplash10-0730-2009200000-54c3f4a98f95f046a8d52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-21:0/a-25:0/0:0) 40V, Negative-QTOFsplash10-0a6r-1009000000-7b66437b0d9b5c3e0d412021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-21:0/a-25:0/0:0) 10V, Positive-QTOFsplash10-000i-0000000900-45f617398558334a7fe62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-21:0/a-25:0/0:0) 20V, Positive-QTOFsplash10-000i-0000000900-45f617398558334a7fe62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-21:0/a-25:0/0:0) 40V, Positive-QTOFsplash10-0bt9-0000900000-80375ad2fd8b788d8eb12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-21:0/a-25:0/0:0) 10V, Positive-QTOFsplash10-001i-0000000900-00c74af0b7f522bc42b72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-21:0/a-25:0/0:0) 20V, Positive-QTOFsplash10-001s-0008800900-f161f4aed538c5427dfb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(a-21:0/a-25:0/0:0) 40V, Positive-QTOFsplash10-001r-0008800900-5a84926e487f2e44b9212021-09-24Wishart LabView Spectrum
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 IDFDB066363
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802782
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 References
  1. Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
  2. Lopez-Lopez A, Lopez-Sabater MC, Campoy-Folgoso C, Rivero-Urgell M, Castellote-Bargallo AI: Fatty acid and sn-2 fatty acid composition in human milk from Granada (Spain) and in infant formulas. Eur J Clin Nutr. 2002 Dec;56(12):1242-54. [PubMed:12494309 ]
  3. Jenkins B, West JA, Koulman A: A review of odd-chain fatty acid metabolism and the role of pentadecanoic Acid (c15:0) and heptadecanoic Acid (c17:0) in health and disease. Molecules. 2015 Jan 30;20(2):2425-44. doi: 10.3390/molecules20022425. [PubMed:25647578 ]
  4. Kingsbury KJ, Morgan DM: The analysis of the fatty acids of normal human depot fat by gas-liquid chromatography. Biochem J. 1964 Jan;90(1):140-7. [PubMed:5832283 ]

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