Hmdb loader

Showing metabocard for DG(21:0/22:0/0:0) (HMDB0094385)

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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 05:56:11 UTC
Update Date2022-11-30 19:16:37 UTC
HMDB IDHMDB0094385
Secondary Accession Numbers
  • HMDB94385
Metabolite Identification
Common NameDG(21:0/22:0/0:0)
DescriptionDG(21:0/22:0/0:0) 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(21:0/22:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Data?1563871185
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0094385 (DG(21:0/22:0/0:0))

DG(21:0/22:0/0:0)
  Mrv1652303032023242D          

 52 51  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
   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
    6.9776   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635   -6.6227    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
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 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
 31  5  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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
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 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
Download

3D MOL for HMDB0094385 (DG(21:0/22:0/0:0))

HMDB0094385
     RDKit          3D
DG(21:0/22:0/0:0)
141140  0  0  0  0  0  0  0  0999 V2000
   15.7921   -4.4766   -2.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8122   -3.1660   -2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7848   -3.2142   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7524   -1.9573   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3546   -0.7927   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3377    0.5023   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9017    1.6578   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6004    1.7022   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3408    1.6070   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0855    0.3667   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8377    0.3108    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279    0.3777    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0201    1.5293   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0361    2.8333    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037    2.7388    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567    2.3574    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    3.2974    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    2.9086    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1017    1.7321   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    0.3590   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -0.1923    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -0.2652    1.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -0.6302    3.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -0.0174    1.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -0.1676    2.3256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8865    1.1947    2.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    1.0851    3.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673   -1.2212    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -1.0312    0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917   -0.8153   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -0.7395   -0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -0.6946   -1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    0.6529   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    0.8233    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122   -0.1843    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1942   -0.0823   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1215   -1.1925    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583   -1.1342    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9601    0.1059    2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2789    0.5947    1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4723   -0.2163    2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7038   -1.5187    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9429   -2.2173    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2197   -1.5562    1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7619   -1.1910    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0869   -0.5228    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8393   -0.0533   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3287    0.9879   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1586    0.8554   -2.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2064   -0.1267   -3.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4012   -1.5585   -3.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0179   -5.2718   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8202   -4.6385   -3.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5985   -4.4199   -3.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6450   -2.3466   -2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8353   -3.0710   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7677   -3.3505   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9913   -4.0820   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7495   -1.7294    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9986   -2.1214    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9984   -0.6699   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3186   -0.9761   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0290    0.3883    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4948    0.6733   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6852    1.8162   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9960    2.6093   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5647    2.6550   -2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5579    0.9113   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2905    2.5196   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5107    1.8105   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9148    0.2160    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0538   -0.5461   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9813    1.0983    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8496   -0.6410    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7194    0.0047    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   -0.5103   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3195    1.6411   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    1.3107   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5052    3.5708   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0590    3.2698    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3482    3.6907    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7374    1.9447    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291    2.3204    2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    1.3292    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    4.3173    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616    3.4282   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543    3.8196   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    2.9877    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    1.9028   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    1.7692   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -0.2952   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7238   -1.3028    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    0.1934    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -0.4886    3.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0589    1.7924    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7502   -2.2392    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461   -1.3210    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216   -0.7326   -2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   -1.5473   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4541    1.8204    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528   -0.0014    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845   -1.2424    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0094385 (DG(21:0/22:0/0:0))

DG(21:0/22:0/0:0)
  Mrv1652303032023242D          

 52 51  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0094385

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H90O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44(42-47)43-50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44,47H,3-43H2,1-2H3/t44-/m0/s1

> <INCHI_KEY>
ZNQDQLKJYJFLBV-SJARJILFSA-N

> <FORMULA>
C46H90O5

> <MOLECULAR_WEIGHT>
723.221

> <EXACT_MASS>
722.678825998

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
98.39872852464089

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(henicosanoyloxy)-3-hydroxypropan-2-yl docosanoate

> <ALOGPS_LOGP>
10.76

> <JCHEM_LOGP>
16.893349096999998

> <ALOGPS_LOGS>
-7.74

> <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>
218.30989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(henicosanoyloxy)-3-hydroxypropan-2-yl docosanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0094385 (DG(21:0/22:0/0:0))

HMDB0094385
     RDKit          3D
DG(21:0/22:0/0:0)
141140  0  0  0  0  0  0  0  0999 V2000
   15.7921   -4.4766   -2.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8122   -3.1660   -2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7848   -3.2142   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7524   -1.9573   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3546   -0.7927   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3377    0.5023   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9017    1.6578   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3408    1.6070   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8377    0.3108    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0201    1.5293   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0094385 (DG(21:0/22:0/0:0))

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: DG(21:0/22:0/0:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
HETATM    1  C   UNK     0      45.069 -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 -10.025   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      41.875 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.685 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      40.541 -17.415   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.877 -15.974   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.544 -15.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.211 -15.974   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.878 -15.203   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.545 -15.974   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.211 -15.203   0.000  0.00  0.00           C+0
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      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.357 -13.133   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.024 -12.362   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.691 -13.133   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.358 -12.362   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.025 -13.133   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.692 -12.362   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   31                                                       
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                                                            
CONECT   31    5   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   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                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END
Download

3D PDB for HMDB0094385 (DG(21:0/22:0/0:0))

COMPND    HMDB0094385
HETATM    1  C1  UNL     1      15.792  -4.477  -2.850  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.812  -3.166  -2.057  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.785  -3.214  -0.962  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.752  -1.957  -0.142  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.355  -0.793  -1.024  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.338   0.502  -0.201  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.902   1.658  -0.992  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.600   1.702  -1.658  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.341   1.607  -0.866  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.085   0.367  -0.126  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.838   0.311   0.669  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.528   0.378   0.059  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.020   1.529  -0.701  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.036   2.833   0.034  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.304   2.739   1.313  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.857   2.357   1.164  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.010   3.297   0.399  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.591   2.909   0.342  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.102   1.732  -0.353  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.522   0.359  -0.068  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.390  -0.192   1.288  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.094  -0.265   1.925  1.00  0.00           C  
HETATM   23  O1  UNL     1       2.146  -0.630   3.172  1.00  0.00           O  
HETATM   24  O2  UNL     1       0.828  -0.017   1.449  1.00  0.00           O  
HETATM   25  C23 UNL     1      -0.297  -0.168   2.326  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.887   1.195   2.576  1.00  0.00           C  
HETATM   27  O3  UNL     1      -1.985   1.085   3.425  1.00  0.00           O  
HETATM   28  C25 UNL     1      -1.267  -1.221   1.935  1.00  0.00           C  
HETATM   29  O4  UNL     1      -1.945  -1.031   0.787  1.00  0.00           O  
HETATM   30  C26 UNL     1      -1.592  -0.815  -0.519  1.00  0.00           C  
HETATM   31  O5  UNL     1      -0.394  -0.739  -0.813  1.00  0.00           O  
HETATM   32  C27 UNL     1      -2.736  -0.695  -1.480  1.00  0.00           C  
HETATM   33  C28 UNL     1      -3.404   0.653  -1.299  1.00  0.00           C  
HETATM   34  C29 UNL     1      -3.906   0.823   0.103  1.00  0.00           C  
HETATM   35  C30 UNL     1      -4.912  -0.184   0.561  1.00  0.00           C  
HETATM   36  C31 UNL     1      -6.194  -0.082  -0.210  1.00  0.00           C  
HETATM   37  C32 UNL     1      -7.122  -1.192   0.238  1.00  0.00           C  
HETATM   38  C33 UNL     1      -7.358  -1.134   1.701  1.00  0.00           C  
HETATM   39  C34 UNL     1      -7.960   0.106   2.173  1.00  0.00           C  
HETATM   40  C35 UNL     1      -9.279   0.595   1.762  1.00  0.00           C  
HETATM   41  C36 UNL     1     -10.472  -0.216   2.081  1.00  0.00           C  
HETATM   42  C37 UNL     1     -10.704  -1.519   1.435  1.00  0.00           C  
HETATM   43  C38 UNL     1     -11.943  -2.217   1.956  1.00  0.00           C  
HETATM   44  C39 UNL     1     -13.220  -1.556   1.866  1.00  0.00           C  
HETATM   45  C40 UNL     1     -13.762  -1.191   0.499  1.00  0.00           C  
HETATM   46  C41 UNL     1     -15.087  -0.523   0.622  1.00  0.00           C  
HETATM   47  C42 UNL     1     -15.839  -0.053  -0.538  1.00  0.00           C  
HETATM   48  C43 UNL     1     -15.329   0.988  -1.422  1.00  0.00           C  
HETATM   49  C44 UNL     1     -14.159   0.855  -2.290  1.00  0.00           C  
HETATM   50  C45 UNL     1     -14.206  -0.127  -3.414  1.00  0.00           C  
HETATM   51  C46 UNL     1     -14.401  -1.558  -3.107  1.00  0.00           C  
HETATM   52  H1  UNL     1      16.018  -5.272  -2.106  1.00  0.00           H  
HETATM   53  H2  UNL     1      14.820  -4.639  -3.337  1.00  0.00           H  
HETATM   54  H3  UNL     1      16.599  -4.420  -3.586  1.00  0.00           H  
HETATM   55  H4  UNL     1      15.645  -2.347  -2.739  1.00  0.00           H  
HETATM   56  H5  UNL     1      16.835  -3.071  -1.645  1.00  0.00           H  
HETATM   57  H6  UNL     1      13.768  -3.351  -1.412  1.00  0.00           H  
HETATM   58  H7  UNL     1      14.991  -4.082  -0.314  1.00  0.00           H  
HETATM   59  H8  UNL     1      15.749  -1.729   0.282  1.00  0.00           H  
HETATM   60  H9  UNL     1      13.999  -2.121   0.669  1.00  0.00           H  
HETATM   61  H10 UNL     1      14.998  -0.670  -1.898  1.00  0.00           H  
HETATM   62  H11 UNL     1      13.319  -0.976  -1.348  1.00  0.00           H  
HETATM   63  H12 UNL     1      14.029   0.388   0.827  1.00  0.00           H  
HETATM   64  H13 UNL     1      15.495   0.673  -0.067  1.00  0.00           H  
HETATM   65  H14 UNL     1      14.685   1.816  -1.801  1.00  0.00           H  
HETATM   66  H15 UNL     1      13.996   2.609  -0.382  1.00  0.00           H  
HETATM   67  H16 UNL     1      12.565   2.655  -2.273  1.00  0.00           H  
HETATM   68  H17 UNL     1      12.558   0.911  -2.483  1.00  0.00           H  
HETATM   69  H18 UNL     1      11.290   2.520  -0.203  1.00  0.00           H  
HETATM   70  H19 UNL     1      10.511   1.810  -1.613  1.00  0.00           H  
HETATM   71  H20 UNL     1      11.915   0.216   0.615  1.00  0.00           H  
HETATM   72  H21 UNL     1      11.054  -0.546  -0.810  1.00  0.00           H  
HETATM   73  H22 UNL     1       9.981   1.098   1.491  1.00  0.00           H  
HETATM   74  H23 UNL     1       9.850  -0.641   1.325  1.00  0.00           H  
HETATM   75  H24 UNL     1       7.719   0.005   0.803  1.00  0.00           H  
HETATM   76  H25 UNL     1       8.475  -0.510  -0.689  1.00  0.00           H  
HETATM   77  H26 UNL     1       8.320   1.641  -1.747  1.00  0.00           H  
HETATM   78  H27 UNL     1       6.881   1.311  -0.827  1.00  0.00           H  
HETATM   79  H28 UNL     1       7.505   3.571  -0.641  1.00  0.00           H  
HETATM   80  H29 UNL     1       9.059   3.270   0.132  1.00  0.00           H  
HETATM   81  H30 UNL     1       7.348   3.691   1.914  1.00  0.00           H  
HETATM   82  H31 UNL     1       7.737   1.945   2.002  1.00  0.00           H  
HETATM   83  H32 UNL     1       5.429   2.320   2.226  1.00  0.00           H  
HETATM   84  H33 UNL     1       5.786   1.329   0.814  1.00  0.00           H  
HETATM   85  H34 UNL     1       5.163   4.317   0.859  1.00  0.00           H  
HETATM   86  H35 UNL     1       5.462   3.428  -0.632  1.00  0.00           H  
HETATM   87  H36 UNL     1       3.054   3.820  -0.136  1.00  0.00           H  
HETATM   88  H37 UNL     1       3.173   2.988   1.409  1.00  0.00           H  
HETATM   89  H38 UNL     1       3.364   1.903  -1.475  1.00  0.00           H  
HETATM   90  H39 UNL     1       1.941   1.769  -0.463  1.00  0.00           H  
HETATM   91  H40 UNL     1       2.874  -0.295  -0.794  1.00  0.00           H  
HETATM   92  H41 UNL     1       4.526   0.144  -0.486  1.00  0.00           H  
HETATM   93  H42 UNL     1       3.724  -1.303   1.188  1.00  0.00           H  
HETATM   94  H43 UNL     1       4.187   0.193   1.972  1.00  0.00           H  
HETATM   95  H44 UNL     1       0.086  -0.489   3.354  1.00  0.00           H  
HETATM   96  H45 UNL     1      -0.127   1.779   3.195  1.00  0.00           H  
HETATM   97  H46 UNL     1      -1.059   1.792   1.684  1.00  0.00           H  
HETATM   98  H47 UNL     1      -2.732   1.634   3.087  1.00  0.00           H  
HETATM   99  H48 UNL     1      -0.750  -2.239   1.979  1.00  0.00           H  
HETATM  100  H49 UNL     1      -2.046  -1.321   2.766  1.00  0.00           H  
HETATM  101  H50 UNL     1      -2.322  -0.733  -2.498  1.00  0.00           H  
HETATM  102  H51 UNL     1      -3.414  -1.547  -1.301  1.00  0.00           H  
HETATM  103  H52 UNL     1      -4.220   0.772  -2.015  1.00  0.00           H  
HETATM  104  H53 UNL     1      -2.637   1.412  -1.505  1.00  0.00           H  
HETATM  105  H54 UNL     1      -3.094   0.976   0.833  1.00  0.00           H  
HETATM  106  H55 UNL     1      -4.454   1.820   0.101  1.00  0.00           H  
HETATM  107  H56 UNL     1      -5.053  -0.001   1.658  1.00  0.00           H  
HETATM  108  H57 UNL     1      -4.585  -1.242   0.482  1.00  0.00           H  
HETATM  109  H58 UNL     1      -6.686   0.927  -0.051  1.00  0.00           H  
HETATM  110  H59 UNL     1      -6.043  -0.237  -1.299  1.00  0.00           H  
HETATM  111  H60 UNL     1      -8.064  -1.100  -0.353  1.00  0.00           H  
HETATM  112  H61 UNL     1      -6.615  -2.150  -0.082  1.00  0.00           H  
HETATM  113  H62 UNL     1      -7.809  -2.096   2.062  1.00  0.00           H  
HETATM  114  H63 UNL     1      -6.340  -1.206   2.255  1.00  0.00           H  
HETATM  115  H64 UNL     1      -7.877   0.077   3.326  1.00  0.00           H  
HETATM  116  H65 UNL     1      -7.216   0.947   1.932  1.00  0.00           H  
HETATM  117  H66 UNL     1      -9.293   0.766   0.638  1.00  0.00           H  
HETATM  118  H67 UNL     1      -9.440   1.666   2.157  1.00  0.00           H  
HETATM  119  H68 UNL     1     -10.418  -0.409   3.203  1.00  0.00           H  
HETATM  120  H69 UNL     1     -11.366   0.480   1.910  1.00  0.00           H  
HETATM  121  H70 UNL     1      -9.889  -2.217   1.639  1.00  0.00           H  
HETATM  122  H71 UNL     1     -10.734  -1.460   0.304  1.00  0.00           H  
HETATM  123  H72 UNL     1     -11.696  -2.444   3.037  1.00  0.00           H  
HETATM  124  H73 UNL     1     -11.937  -3.243   1.480  1.00  0.00           H  
HETATM  125  H74 UNL     1     -13.241  -0.604   2.469  1.00  0.00           H  
HETATM  126  H75 UNL     1     -13.993  -2.189   2.397  1.00  0.00           H  
HETATM  127  H76 UNL     1     -13.980  -2.195   0.007  1.00  0.00           H  
HETATM  128  H77 UNL     1     -13.069  -0.677  -0.126  1.00  0.00           H  
HETATM  129  H78 UNL     1     -14.995   0.326   1.411  1.00  0.00           H  
HETATM  130  H79 UNL     1     -15.733  -1.254   1.236  1.00  0.00           H  
HETATM  131  H80 UNL     1     -16.250  -0.955  -1.091  1.00  0.00           H  
HETATM  132  H81 UNL     1     -16.828   0.373  -0.106  1.00  0.00           H  
HETATM  133  H82 UNL     1     -16.211   1.340  -2.063  1.00  0.00           H  
HETATM  134  H83 UNL     1     -15.141   1.911  -0.766  1.00  0.00           H  
HETATM  135  H84 UNL     1     -14.091   1.881  -2.846  1.00  0.00           H  
HETATM  136  H85 UNL     1     -13.163   0.845  -1.790  1.00  0.00           H  
HETATM  137  H86 UNL     1     -13.202  -0.038  -3.946  1.00  0.00           H  
HETATM  138  H87 UNL     1     -14.959   0.250  -4.167  1.00  0.00           H  
HETATM  139  H88 UNL     1     -13.864  -1.946  -2.258  1.00  0.00           H  
HETATM  140  H89 UNL     1     -15.501  -1.809  -3.137  1.00  0.00           H  
HETATM  141  H90 UNL     1     -14.011  -2.189  -3.988  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8   65   66
CONECT    8    9   67   68
CONECT    9   10   69   70
CONECT   10   11   71   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   85   86
CONECT   18   19   87   88
CONECT   19   20   89   90
CONECT   20   21   91   92
CONECT   21   22   93   94
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   28   95
CONECT   26   27   96   97
CONECT   27   98
CONECT   28   29   99  100
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33  101  102
CONECT   33   34  103  104
CONECT   34   35  105  106
CONECT   35   36  107  108
CONECT   36   37  109  110
CONECT   37   38  111  112
CONECT   38   39  113  114
CONECT   39   40  115  116
CONECT   40   41  117  118
CONECT   41   42  119  120
CONECT   42   43  121  122
CONECT   43   44  123  124
CONECT   44   45  125  126
CONECT   45   46  127  128
CONECT   46   47  129  130
CONECT   47   48  131  132
CONECT   48   49  133  134
CONECT   49   50  135  136
CONECT   50   51  137  138
CONECT   51  139  140  141
END
Download

SMILES for HMDB0094385 (DG(21:0/22:0/0:0))

[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Download

INCHI for HMDB0094385 (DG(21:0/22:0/0:0))

InChI=1S/C46H90O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44(42-47)43-50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44,47H,3-43H2,1-2H3/t44-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-heneicosyloyl-2-behenoyl-sn-glycerol SMPDB, HMDB
DG(43:0) SMPDB, HMDB
Dag(21:0/22:0/0:0) SMPDB, HMDB
Dag(43:0) SMPDB, HMDB
Diacylglycerol(21:0/22:0/0:0) SMPDB, HMDB
Diacylglycerol(43:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(21:0/22:0/0:0)SMPDB
1-heneicosyloyl-2-docosanoyl-sn-glycerolLipid Annotator, HMDB
DAG(21:0/22:0)Lipid Annotator, HMDB
DAG(43:0)Lipid Annotator
Diacylglycerol(43:0)Lipid Annotator
Diacylglycerol(21:0/22:0)Lipid Annotator, HMDB
DG(43:0)Lipid Annotator
1-heneicosyloyl-2-behenoyl-sn-glycerolLipid Annotator
DG(21:0/22:0)Lipid Annotator, HMDB
DiacylglycerolLipid Annotator
Chemical FormulaC46H90O5
Average Molecular Weight723.221
Monoisotopic Molecular Weight722.678825998
IUPAC Name(2S)-1-(henicosanoyloxy)-3-hydroxypropan-2-yl docosanoate
Traditional Name(2S)-1-(henicosanoyloxy)-3-hydroxypropan-2-yl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C46H90O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44(42-47)43-50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44,47H,3-43H2,1-2H3/t44-/m0/s1
InChI KeyZNQDQLKJYJFLBV-SJARJILFSA-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 Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
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
logP10.76ALOGPS
logP16.89ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity218.31 m³·mol⁻¹ChemAxon
Polarizability98.4 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]+277.08531661259
DarkChem[M-H]-265.79731661259
DeepCCS[M+H]+275.2930932474
DeepCCS[M-H]-272.93230932474
DeepCCS[M-2H]-306.03830932474
DeepCCS[M+Na]+281.38330932474
AllCCS[M+H]+297.232859911
AllCCS[M+H-H2O]+297.032859911
AllCCS[M+NH4]+297.332859911
AllCCS[M+Na]+297.332859911
AllCCS[M-H]-276.732859911
AllCCS[M+Na-2H]-280.532859911
AllCCS[M+HCOO]-284.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DG(21:0/22:0/0:0)[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC4177.9Standard polar33892256
DG(21:0/22:0/0:0)[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC4683.3Standard non polar33892256
DG(21:0/22:0/0:0)[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC5179.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - DG(21:0/22:0/0:0) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DG(21:0/22:0/0:0) 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(21:0/22:0/0:0) 10V, Positive-QTOFsplash10-0006-0000000900-cc2927bbfd486d5280282017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(21:0/22:0/0:0) 20V, Positive-QTOFsplash10-053t-0009000400-42bf66535b8213310b582017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(21:0/22:0/0:0) 40V, Positive-QTOFsplash10-001n-0009000400-9d76d4d11891024c55222017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(21:0/22:0/0:0) 10V, Positive-QTOFsplash10-0006-0000000900-405aa1fe3f3de57e9e042021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(21:0/22:0/0:0) 20V, Positive-QTOFsplash10-053t-0009000400-5a44ce2991791b2c9afc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(21:0/22:0/0:0) 40V, Positive-QTOFsplash10-001n-0009000400-ac1ac636b1913cfa696f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(21:0/22:0/0:0) 10V, Negative-QTOFsplash10-00dr-1009000400-f7ca81389cfe4aa5c1ad2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(21:0/22:0/0:0) 20V, Negative-QTOFsplash10-00g0-1009000000-804544ff716ca71ff4e62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(21:0/22:0/0:0) 40V, Negative-QTOFsplash10-0adr-1009000000-4dafabba29e2ce28c2e12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(21:0/22:0/0:0) 10V, Positive-QTOFsplash10-0002-0000000900-99d7755d82d406b506e62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(21:0/22:0/0:0) 20V, Positive-QTOFsplash10-0002-0000000900-99d7755d82d406b506e62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(21:0/22:0/0:0) 40V, Positive-QTOFsplash10-0b90-0001900000-4f4c1edb996ce03fbd002021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(21:0/22:0/0:0) 10V, Positive-QTOFsplash10-00di-0019000400-b66f9bc7d05e8cff1e5d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(21:0/22:0/0:0) 20V, Positive-QTOFsplash10-05fr-1119000100-cdedeedbcab34cf34a632021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(21:0/22:0/0:0) 40V, Positive-QTOFsplash10-0aba-8409000000-23772ce8967d390ecf1d2021-09-24Wishart 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 IDFDB066341
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9543916
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 ]
  5. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  6. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  7. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  8. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  9. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  10. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

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