Hmdb loader

Showing metabocard for TG(12:0/16:0/16:0) (HMDB0095566)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (33)transporters (6) Show 39 proteinsXML
enzymes (33)transporters (6) Show 39 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-08-03 03:37:56 UTC
Update Date2022-11-30 19:17:03 UTC
HMDB IDHMDB0095566
Secondary Accession Numbers
  • HMDB95566
Metabolite Identification
Common NameTG(12:0/16:0/16:0)
DescriptionTG(12:0/16:0/16:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(12:0/16:0/16:0) is made up of one dodecanoyl(R1), one hexadecanoyl(R2), and one hexadecanoyl(R3).
Structure
Data?1563871314
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0095566 (TG(12:0/16:0/16:0))

1-dodecanoyl-2,3-dihexadecanoyl-sn-glycerol TG(12:0/16:0/16:0)
  Mrv1652303062006092D          

 54 53  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
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   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
   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
  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
  4  8  1  0  0  0  0
  5  3  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
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21  6  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 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
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
Download

3D MOL for HMDB0095566 (TG(12:0/16:0/16:0))

HMDB0095566
     RDKit          3D
TG(12:0/16:0/16:0)
143142  0  0  0  0  0  0  0  0999 V2000
   -5.3294    1.8034    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296    2.7812    1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716    3.9604    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509    3.5271   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9533    4.7619   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7023    4.6823   -2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1466    4.1699   -3.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635    2.7852   -3.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524    2.5061   -5.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    3.3830   -5.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657    3.2731   -4.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265    1.8528   -4.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    1.6966   -4.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    0.3195   -4.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -0.1053   -5.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -1.4769   -5.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604   -1.9966   -6.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -2.2147   -4.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -3.5241   -4.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -3.8918   -3.0879 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9761   -5.2279   -2.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -5.3953   -1.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286   -6.4060   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -7.3383   -1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   -6.5469    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588   -5.8090    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467   -6.1984    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535   -5.4313    1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8178   -4.0746    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   -2.9361    0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515   -2.9141   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -1.7571   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338   -0.4031   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6726   -0.1823   -1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147   -0.2923   -2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -3.8414   -2.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -3.0230   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -2.3646   -0.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -2.8845   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883   -1.9668    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106   -0.5557    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    0.2799    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    1.6754    1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734    2.5756    2.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095    3.9013    2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    5.0626    2.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117    5.0884    4.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    4.1669    5.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    4.2163    6.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    3.2949    7.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    1.8736    7.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    0.9712    8.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    0.9900    9.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466    2.3572    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591    1.2326    2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    1.1221    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    3.1467    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637    2.3118    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515    4.6551    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5059    4.5209    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2710    2.8374   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6945    2.9666   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5820    5.2873   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0718    5.4820   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6967    4.1680   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0927    5.7446   -2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3485    4.8862   -4.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9526    4.2871   -4.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4563    2.0672   -3.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154    2.5486   -3.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260    1.4259   -5.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1441    2.6809   -5.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    3.0705   -6.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    4.4323   -5.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    3.5752   -3.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323    3.9854   -5.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895    1.5977   -6.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    1.2115   -4.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    2.4638   -4.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    1.9561   -3.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -0.3795   -3.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    0.2876   -3.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.0659   -6.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    0.6140   -6.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -4.2489   -5.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -3.4721   -4.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -3.1541   -2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -6.0804   -3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -5.1320   -3.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405   -7.6409    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928   -6.1671    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9658   -6.1931    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -4.7449    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586   -7.3166    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554   -6.0445   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3389   -5.4722    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034   -6.0968    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4671   -4.0818    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6583   -3.6992    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -1.9402    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241   -2.9269    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138   -3.8368   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7515   -2.7257   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794   -1.8552    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -1.8187   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    0.3615   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -0.2959    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    0.8667   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999   -0.9027   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091    0.3567   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6157    0.0338   -3.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -1.3077   -2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -3.9079   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659   -2.6851   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253   -1.9424    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -2.4509    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360   -0.0279   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -0.4748   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719    0.2835    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494   -0.1699    2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680    1.6862    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018    2.0864    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    2.0369    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125    2.4862    3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    3.7744    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    4.1596    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669    5.4176    3.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    5.9294    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.1320    4.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    4.9427    4.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211    4.6298    5.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764    3.1628    4.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    5.2522    6.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    3.9216    6.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380    3.3836    8.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    3.6430    7.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    1.7476    6.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    1.4704    6.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807    1.3271    8.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.0593    7.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994   -0.0758    9.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    1.3118   10.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    1.6239    9.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 53141  1  0
 53142  1  0
 53143  1  0
M  END
Download

3D SDF for HMDB0095566 (TG(12:0/16:0/16:0))

1-dodecanoyl-2,3-dihexadecanoyl-sn-glycerol TG(12:0/16:0/16:0)
  Mrv1652303062006092D          

 54 53  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
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   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
   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
  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
  4  8  1  0  0  0  0
  5  3  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
 21  6  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
 38 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
 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
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0095566

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H90O6/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h44H,4-43H2,1-3H3/t44-/m0/s1

> <INCHI_KEY>
ZCHDZACIKMGEJU-SJARJILFSA-N

> <FORMULA>
C47H90O6

> <MOLECULAR_WEIGHT>
751.231

> <EXACT_MASS>
750.673740618

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
100.56045977888085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(dodecanoyloxy)-3-(hexadecanoyloxy)propan-2-yl hexadecanoate

> <ALOGPS_LOGP>
10.44

> <JCHEM_LOGP>
17.145873024333333

> <ALOGPS_LOGS>
-7.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
222.88630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(dodecanoyloxy)-3-(hexadecanoyloxy)propan-2-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0095566 (TG(12:0/16:0/16:0))

HMDB0095566
     RDKit          3D
TG(12:0/16:0/16:0)
143142  0  0  0  0  0  0  0  0999 V2000
   -5.3294    1.8034    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296    2.7812    1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716    3.9604    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509    3.5271   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9533    4.7619   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7023    4.6823   -2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1466    4.1699   -3.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635    2.7852   -3.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524    2.5061   -5.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    3.3830   -5.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657    3.2731   -4.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265    1.8528   -4.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    1.6966   -4.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    0.3195   -4.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -0.1053   -5.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -1.4769   -5.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604   -1.9966   -6.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -2.2147   -4.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -3.5241   -4.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -3.8918   -3.0879 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9761   -5.2279   -2.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -5.3953   -1.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286   -6.4060   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -7.3383   -1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   -6.5469    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588   -5.8090    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467   -6.1984    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0095566 (TG(12:0/16:0/16:0))

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1-dodecanoyl-2,3-dihexadecanoyl-sn-glycerol TG(12:
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-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      43.736  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.736  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.736 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.403  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.070 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.737  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.404 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.071  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.738 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.405  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.072 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      40.541 -17.415   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.877 -15.974   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.544 -15.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.211 -15.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.878 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.545 -15.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.211 -15.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.878 -15.974   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.545 -15.203   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.357 -13.133   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    8                                                       
CONECT    5    3   38                                                       
CONECT    6    2   21                                                       
CONECT    7    2                                                            
CONECT    8    4    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                                                            
CONECT   21    6   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   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                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38    5   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   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                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END
Download

3D PDB for HMDB0095566 (TG(12:0/16:0/16:0))

COMPND    HMDB0095566
HETATM    1  C1  UNL     1      -5.329   1.803   1.966  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.230   2.781   1.628  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.772   3.960   0.889  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.451   3.527  -0.429  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.953   4.762  -1.087  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.702   4.682  -2.335  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.147   4.170  -3.592  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.663   2.785  -3.707  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.252   2.506  -5.163  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.166   3.383  -5.660  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.866   3.273  -4.874  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.327   1.853  -4.943  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.048   1.697  -4.189  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.477   0.319  -4.238  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.175  -0.105  -5.661  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.393  -1.477  -5.694  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.660  -1.997  -6.806  1.00  0.00           O  
HETATM   18  O2  UNL     1       0.645  -2.215  -4.577  1.00  0.00           O  
HETATM   19  C17 UNL     1       1.180  -3.524  -4.524  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.262  -3.892  -3.088  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.976  -5.228  -2.826  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.128  -5.395  -1.429  1.00  0.00           O  
HETATM   23  C20 UNL     1       2.729  -6.406  -0.763  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.245  -7.338  -1.470  1.00  0.00           O  
HETATM   25  C21 UNL     1       2.847  -6.547   0.688  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.959  -5.809   1.341  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.347  -6.198   0.888  1.00  0.00           C  
HETATM   28  C24 UNL     1       6.453  -5.431   1.482  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.818  -4.075   1.112  1.00  0.00           C  
HETATM   30  C26 UNL     1       5.894  -2.936   0.982  1.00  0.00           C  
HETATM   31  C27 UNL     1       5.051  -2.914  -0.268  1.00  0.00           C  
HETATM   32  C28 UNL     1       4.095  -1.757  -0.290  1.00  0.00           C  
HETATM   33  C29 UNL     1       4.734  -0.403  -0.183  1.00  0.00           C  
HETATM   34  C30 UNL     1       5.673  -0.182  -1.325  1.00  0.00           C  
HETATM   35  C31 UNL     1       4.915  -0.292  -2.627  1.00  0.00           C  
HETATM   36  O5  UNL     1       0.005  -3.841  -2.426  1.00  0.00           O  
HETATM   37  C32 UNL     1      -0.194  -3.023  -1.318  1.00  0.00           C  
HETATM   38  O6  UNL     1       0.807  -2.365  -0.956  1.00  0.00           O  
HETATM   39  C33 UNL     1      -1.446  -2.885  -0.574  1.00  0.00           C  
HETATM   40  C34 UNL     1      -1.388  -1.967   0.586  1.00  0.00           C  
HETATM   41  C35 UNL     1      -1.011  -0.556   0.321  1.00  0.00           C  
HETATM   42  C36 UNL     1      -1.005   0.280   1.609  1.00  0.00           C  
HETATM   43  C37 UNL     1      -0.561   1.675   1.243  1.00  0.00           C  
HETATM   44  C38 UNL     1      -0.573   2.576   2.493  1.00  0.00           C  
HETATM   45  C39 UNL     1      -0.109   3.901   2.044  1.00  0.00           C  
HETATM   46  C40 UNL     1      -0.095   5.063   2.923  1.00  0.00           C  
HETATM   47  C41 UNL     1       0.612   5.088   4.209  1.00  0.00           C  
HETATM   48  C42 UNL     1      -0.001   4.167   5.217  1.00  0.00           C  
HETATM   49  C43 UNL     1       0.753   4.216   6.548  1.00  0.00           C  
HETATM   50  C44 UNL     1       0.077   3.295   7.529  1.00  0.00           C  
HETATM   51  C45 UNL     1       0.059   1.874   7.094  1.00  0.00           C  
HETATM   52  C46 UNL     1      -0.625   0.971   8.110  1.00  0.00           C  
HETATM   53  C47 UNL     1       0.049   0.990   9.458  1.00  0.00           C  
HETATM   54  H1  UNL     1      -6.247   2.357   2.188  1.00  0.00           H  
HETATM   55  H2  UNL     1      -5.059   1.233   2.880  1.00  0.00           H  
HETATM   56  H3  UNL     1      -5.466   1.122   1.111  1.00  0.00           H  
HETATM   57  H4  UNL     1      -3.784   3.147   2.573  1.00  0.00           H  
HETATM   58  H5  UNL     1      -3.464   2.312   1.016  1.00  0.00           H  
HETATM   59  H6  UNL     1      -3.952   4.655   0.636  1.00  0.00           H  
HETATM   60  H7  UNL     1      -5.506   4.521   1.510  1.00  0.00           H  
HETATM   61  H8  UNL     1      -6.271   2.837  -0.121  1.00  0.00           H  
HETATM   62  H9  UNL     1      -4.694   2.967  -1.000  1.00  0.00           H  
HETATM   63  H10 UNL     1      -6.582   5.287  -0.285  1.00  0.00           H  
HETATM   64  H11 UNL     1      -5.072   5.482  -1.157  1.00  0.00           H  
HETATM   65  H12 UNL     1      -7.697   4.168  -2.097  1.00  0.00           H  
HETATM   66  H13 UNL     1      -7.093   5.745  -2.568  1.00  0.00           H  
HETATM   67  H14 UNL     1      -5.349   4.886  -4.006  1.00  0.00           H  
HETATM   68  H15 UNL     1      -6.953   4.287  -4.400  1.00  0.00           H  
HETATM   69  H16 UNL     1      -6.456   2.067  -3.470  1.00  0.00           H  
HETATM   70  H17 UNL     1      -4.715   2.549  -3.150  1.00  0.00           H  
HETATM   71  H18 UNL     1      -5.026   1.426  -5.296  1.00  0.00           H  
HETATM   72  H19 UNL     1      -6.144   2.681  -5.832  1.00  0.00           H  
HETATM   73  H20 UNL     1      -3.974   3.070  -6.731  1.00  0.00           H  
HETATM   74  H21 UNL     1      -4.498   4.432  -5.683  1.00  0.00           H  
HETATM   75  H22 UNL     1      -3.096   3.575  -3.835  1.00  0.00           H  
HETATM   76  H23 UNL     1      -2.132   3.985  -5.320  1.00  0.00           H  
HETATM   77  H24 UNL     1      -2.189   1.598  -6.008  1.00  0.00           H  
HETATM   78  H25 UNL     1      -3.140   1.212  -4.552  1.00  0.00           H  
HETATM   79  H26 UNL     1      -0.314   2.464  -4.532  1.00  0.00           H  
HETATM   80  H27 UNL     1      -1.253   1.956  -3.116  1.00  0.00           H  
HETATM   81  H28 UNL     1      -1.179  -0.379  -3.740  1.00  0.00           H  
HETATM   82  H29 UNL     1       0.475   0.288  -3.672  1.00  0.00           H  
HETATM   83  H30 UNL     1      -1.060  -0.066  -6.324  1.00  0.00           H  
HETATM   84  H31 UNL     1       0.569   0.614  -6.055  1.00  0.00           H  
HETATM   85  H32 UNL     1       0.631  -4.249  -5.150  1.00  0.00           H  
HETATM   86  H33 UNL     1       2.210  -3.472  -4.931  1.00  0.00           H  
HETATM   87  H34 UNL     1       1.908  -3.154  -2.577  1.00  0.00           H  
HETATM   88  H35 UNL     1       1.471  -6.080  -3.279  1.00  0.00           H  
HETATM   89  H36 UNL     1       2.991  -5.132  -3.242  1.00  0.00           H  
HETATM   90  H37 UNL     1       2.840  -7.641   0.988  1.00  0.00           H  
HETATM   91  H38 UNL     1       1.893  -6.167   1.135  1.00  0.00           H  
HETATM   92  H39 UNL     1       3.966  -6.193   2.453  1.00  0.00           H  
HETATM   93  H40 UNL     1       3.766  -4.745   1.470  1.00  0.00           H  
HETATM   94  H41 UNL     1       5.459  -7.317   1.072  1.00  0.00           H  
HETATM   95  H42 UNL     1       5.355  -6.045  -0.232  1.00  0.00           H  
HETATM   96  H43 UNL     1       6.339  -5.472   2.635  1.00  0.00           H  
HETATM   97  H44 UNL     1       7.403  -6.097   1.387  1.00  0.00           H  
HETATM   98  H45 UNL     1       7.467  -4.082   0.139  1.00  0.00           H  
HETATM   99  H46 UNL     1       7.658  -3.699   1.831  1.00  0.00           H  
HETATM  100  H47 UNL     1       6.433  -1.940   1.074  1.00  0.00           H  
HETATM  101  H48 UNL     1       5.224  -2.927   1.888  1.00  0.00           H  
HETATM  102  H49 UNL     1       4.514  -3.837  -0.417  1.00  0.00           H  
HETATM  103  H50 UNL     1       5.752  -2.726  -1.156  1.00  0.00           H  
HETATM  104  H51 UNL     1       3.379  -1.855   0.556  1.00  0.00           H  
HETATM  105  H52 UNL     1       3.460  -1.819  -1.208  1.00  0.00           H  
HETATM  106  H53 UNL     1       3.923   0.361  -0.227  1.00  0.00           H  
HETATM  107  H54 UNL     1       5.230  -0.296   0.807  1.00  0.00           H  
HETATM  108  H55 UNL     1       6.080   0.867  -1.314  1.00  0.00           H  
HETATM  109  H56 UNL     1       6.500  -0.903  -1.263  1.00  0.00           H  
HETATM  110  H57 UNL     1       4.009   0.357  -2.555  1.00  0.00           H  
HETATM  111  H58 UNL     1       5.616   0.034  -3.428  1.00  0.00           H  
HETATM  112  H59 UNL     1       4.582  -1.308  -2.867  1.00  0.00           H  
HETATM  113  H60 UNL     1      -1.680  -3.908  -0.164  1.00  0.00           H  
HETATM  114  H61 UNL     1      -2.266  -2.685  -1.296  1.00  0.00           H  
HETATM  115  H62 UNL     1      -2.425  -1.942   1.029  1.00  0.00           H  
HETATM  116  H63 UNL     1      -0.774  -2.451   1.379  1.00  0.00           H  
HETATM  117  H64 UNL     1      -1.736  -0.028  -0.333  1.00  0.00           H  
HETATM  118  H65 UNL     1       0.007  -0.475  -0.082  1.00  0.00           H  
HETATM  119  H66 UNL     1      -2.072   0.284   1.948  1.00  0.00           H  
HETATM  120  H67 UNL     1      -0.349  -0.170   2.377  1.00  0.00           H  
HETATM  121  H68 UNL     1       0.468   1.686   0.826  1.00  0.00           H  
HETATM  122  H69 UNL     1      -1.202   2.086   0.451  1.00  0.00           H  
HETATM  123  H70 UNL     1       0.216   2.037   3.129  1.00  0.00           H  
HETATM  124  H71 UNL     1      -1.512   2.486   3.000  1.00  0.00           H  
HETATM  125  H72 UNL     1       0.925   3.774   1.554  1.00  0.00           H  
HETATM  126  H73 UNL     1      -0.755   4.160   1.138  1.00  0.00           H  
HETATM  127  H74 UNL     1      -1.167   5.418   3.038  1.00  0.00           H  
HETATM  128  H75 UNL     1       0.336   5.929   2.288  1.00  0.00           H  
HETATM  129  H76 UNL     1       0.536   6.132   4.655  1.00  0.00           H  
HETATM  130  H77 UNL     1       1.717   4.943   4.125  1.00  0.00           H  
HETATM  131  H78 UNL     1      -1.021   4.630   5.449  1.00  0.00           H  
HETATM  132  H79 UNL     1      -0.176   3.163   4.893  1.00  0.00           H  
HETATM  133  H80 UNL     1       0.797   5.252   6.931  1.00  0.00           H  
HETATM  134  H81 UNL     1       1.821   3.922   6.393  1.00  0.00           H  
HETATM  135  H82 UNL     1       0.538   3.384   8.535  1.00  0.00           H  
HETATM  136  H83 UNL     1      -0.987   3.643   7.691  1.00  0.00           H  
HETATM  137  H84 UNL     1      -0.536   1.748   6.162  1.00  0.00           H  
HETATM  138  H85 UNL     1       1.069   1.470   6.893  1.00  0.00           H  
HETATM  139  H86 UNL     1      -1.681   1.327   8.179  1.00  0.00           H  
HETATM  140  H87 UNL     1      -0.688  -0.059   7.708  1.00  0.00           H  
HETATM  141  H88 UNL     1       0.299  -0.076   9.733  1.00  0.00           H  
HETATM  142  H89 UNL     1      -0.710   1.312  10.229  1.00  0.00           H  
HETATM  143  H90 UNL     1       0.934   1.624   9.460  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   71   72
CONECT   10   11   73   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83   84
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   85   86
CONECT   20   21   36   87
CONECT   21   22   88   89
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   90   91
CONECT   26   27   92   93
CONECT   27   28   94   95
CONECT   28   29   96   97
CONECT   29   30   98   99
CONECT   30   31  100  101
CONECT   31   32  102  103
CONECT   32   33  104  105
CONECT   33   34  106  107
CONECT   34   35  108  109
CONECT   35  110  111  112
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40  113  114
CONECT   40   41  115  116
CONECT   41   42  117  118
CONECT   42   43  119  120
CONECT   43   44  121  122
CONECT   44   45  123  124
CONECT   45   46  125  126
CONECT   46   47  127  128
CONECT   47   48  129  130
CONECT   48   49  131  132
CONECT   49   50  133  134
CONECT   50   51  135  136
CONECT   51   52  137  138
CONECT   52   53  139  140
CONECT   53  141  142  143
END
Download

SMILES for HMDB0095566 (TG(12:0/16:0/16:0))

[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
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INCHI for HMDB0095566 (TG(12:0/16:0/16:0))

InChI=1S/C47H90O6/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h44H,4-43H2,1-3H3/t44-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
TriglycerideHMDB
1-Dodecanoyl-2-palmitoyl-3-palmitoyl-glycerolHMDB
TAG(12:0/16:0/16:0)HMDB
TG(44:0)HMDB
TAG(44:0)HMDB
Tracylglycerol(44:0)HMDB
Tracylglycerol(12:0/16:0/16:0)HMDB
1-Dodecanoyl-2-hexadecanoyl-3-hexadecanoyl-glycerolHMDB
TriacylglycerolHMDB
TG(12:0/16:0/16:0)Lipid Annotator
Chemical FormulaC47H90O6
Average Molecular Weight751.231
Monoisotopic Molecular Weight750.673740618
IUPAC Name(2S)-1-(dodecanoyloxy)-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
Traditional Name(2S)-1-(dodecanoyloxy)-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C47H90O6/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h44H,4-43H2,1-3H3/t44-/m0/s1
InChI KeyZCHDZACIKMGEJU-SJARJILFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP10.44ALOGPS
logP17.15ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity222.89 m³·mol⁻¹ChemAxon
Polarizability100.56 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]+280.37831661259
DarkChem[M-H]-267.88931661259
DeepCCS[M+H]+287.92730932474
DeepCCS[M-H]-285.56930932474
DeepCCS[M-2H]-318.45630932474
DeepCCS[M+Na]+294.0230932474
AllCCS[M+H]+301.432859911
AllCCS[M+H-H2O]+301.432859911
AllCCS[M+NH4]+301.332859911
AllCCS[M+Na]+301.332859911
AllCCS[M-H]-284.232859911
AllCCS[M+Na-2H]-289.232859911
AllCCS[M+HCOO]-294.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TG(12:0/16:0/16:0)[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC5109.3Standard polar33892256
TG(12:0/16:0/16:0)[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC4809.5Standard non polar33892256
TG(12:0/16:0/16:0)[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC5198.2Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(12:0/16:0/16:0) 10V, Positive-QTOFsplash10-14i0-0000090000-bd3f47ff77669a28248a2016-09-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(12:0/16:0/16:0) 10V, Positive-QTOFsplash10-0a4i-0000000900-74e2e9ce308583532d2f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(12:0/16:0/16:0) 20V, Positive-QTOFsplash10-0a4i-0000000900-74e2e9ce308583532d2f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(12:0/16:0/16:0) 40V, Positive-QTOFsplash10-0r00-0040090400-39c6c1a1642e8b0a90352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(12:0/16:0/16:0) 10V, Positive-QTOFsplash10-0udi-1210211900-ad1571b82bcc4bd455d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(12:0/16:0/16:0) 20V, Positive-QTOFsplash10-0k9j-7160429400-24abc7c2344b949573d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(12:0/16:0/16:0) 40V, Positive-QTOFsplash10-0079-3592000000-c3a4f81f987f7d0a56812021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(12:0/16:0/16:0) 10V, Negative-QTOFsplash10-0002-0350330900-83521028eb5dcd4cfe772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(12:0/16:0/16:0) 20V, Negative-QTOFsplash10-000t-0190100000-d261c384a16b8a3ff3b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(12:0/16:0/16:0) 40V, Negative-QTOFsplash10-0a5a-1390100000-96959c3a9578ba118f1e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(12:0/16:0/16:0) 10V, Positive-QTOFsplash10-014i-0000000900-396f0aa897904e4bc62c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(12:0/16:0/16:0) 20V, Positive-QTOFsplash10-014i-0000000900-396f0aa897904e4bc62c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(12:0/16:0/16:0) 40V, Positive-QTOFsplash10-0udj-0110990700-7c85d86ce468ed254ef92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(12:0/16:0/16:0) 10V, Positive-QTOFsplash10-00di-0000000900-cfb2a1044af746aa90d52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(12:0/16:0/16:0) 20V, Positive-QTOFsplash10-00di-0000000900-cfb2a1044af746aa90d52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(12:0/16:0/16:0) 40V, Positive-QTOFsplash10-00di-0000000900-cfb2a1044af746aa90d52021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart 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 IDFDB067352
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBracket
METLIN IDNot Available
PubChem Compound101627647
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.
  11. Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Only showing the first 10 proteins. There are 39 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. 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
2. 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
3. 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
4. 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
Enzyme Details
5. Patatin-like phospholipase domain-containing protein 3
General function:
Involved in metabolic process
Specific function:
Multifunctional enzyme which has both triacylglycerol lipase and acylglycerol O-acyltransferase activities.
Gene Name:
PNPLA3
Uniprot ID:
Q9NST1
Molecular weight:
52864.64
Enzyme Details
6. Gastric triacylglycerol lipase
General function:
Involved in lipid metabolic process
Specific function:
Not Available
Gene Name:
LIPF
Uniprot ID:
P07098
Molecular weight:
45237.375
Enzyme Details
7. Endothelial lipase
General function:
Involved in catalytic activity
Specific function:
Has phospholipase and triglyceride lipase activities. Hydrolyzes high density lipoproteins (HDL) more efficiently than other lipoproteins. Binds heparin.
Gene Name:
LIPG
Uniprot ID:
Q9Y5X9
Molecular weight:
56794.275
Enzyme Details
8. Bile salt-activated lipase
General function:
Lipid transport and metabolism
Specific function:
Catalyzes fat and vitamin absorption. Acts in concert with pancreatic lipase and colipase for the complete digestion of dietary triglycerides.
Gene Name:
CEL
Uniprot ID:
P19835
Molecular weight:
79666.385
Enzyme Details
9. Diacylglycerol O-acyltransferase 1
General function:
Involved in diacylglycerol O-acyltransferase activity
Specific function:
Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. In liver, plays a role in esterifying exogenous fatty acids to glycerol. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders.
Gene Name:
DGAT1
Uniprot ID:
O75907
Molecular weight:
55277.735
Enzyme Details
10. Pancreatic lipase-related protein 2
General function:
Involved in catalytic activity
Specific function:
Lipase with broad substrate specificity. Can hydrolyze both phospholipids and galactolipids. Acts preferentially on monoglycerides, phospholipids and galactolipids. Contributes to milk fat hydrolysis.
Gene Name:
PNLIPRP2
Uniprot ID:
P54317
Molecular weight:
52077.475

Transporters

Enzyme Details
1. Microsomal triglyceride transfer protein large subunit
General function:
Involved in lipid transporter activity
Specific function:
Catalyzes the transport of triglyceride, cholesteryl ester, and phospholipid between phospholipid surfaces. Required for the secretion of plasma lipoproteins that contain apolipoprotein B
Gene Name:
MTTP
Uniprot ID:
P55157
Molecular weight:
99350.3
Enzyme Details
2. Cholesteryl ester transfer protein
General function:
Involved in lipid binding
Specific function:
Involved in the transfer of insoluble cholesteryl esters in the reverse transport of cholesterol
Gene Name:
CETP
Uniprot ID:
P11597
Molecular weight:
54755.7
Enzyme Details
3. Apolipoprotein C-III precursor
General function:
Not Available
Specific function:
Inhibits lipoprotein lipase and hepatic lipase and decreases the uptake of lymph chylomicrons by hepatic cells. This suggests that it delays the catabolism of triglyceride-rich particles
Gene Name:
APOC3
Uniprot ID:
P02656
Molecular weight:
10852.0
Enzyme Details
4. Apolipoprotein A-IV precursor
General function:
Replication, recombination and repair
Specific function:
May have a role in chylomicrons and VLDL secretion and catabolism. Required for efficient activation of lipoprotein lipase by ApoC-II; potent activator of LCAT. Apoa-IV is a major component of HDL and chylomicrons
Gene Name:
APOA4
Uniprot ID:
P06727
Molecular weight:
45400.0
Enzyme Details
5. Platelet glycoprotein 4
General function:
Not Available
Specific function:
Seems to have numerous potential physiological functions. Binds to collagen, thrombospondin, anionic phospholipids and oxidized LDL. May function as a cell adhesion molecule. Directly mediates cytoadherence of Plasmodium falciparum parasitized erythrocytes. Binds long chain fatty acids and may function in the transport and/or as a regulator of fatty acid transport
Gene Name:
CD36
Uniprot ID:
P16671
Molecular weight:
53054.0
Enzyme Details
6. 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 39 proteins in total.

Show all enzymes and transporters