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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (132)transporters (1) Show 133 proteins XML

enzymes (132)transporters (1) Show 133 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-21 13:07:40 UTC

Update Date

2022-11-30 19:10:19 UTC

HMDB ID

HMDB0055953

Secondary Accession Numbers

HMDB55953

Metabolite Identification

Common Name

DG(14:0/0:0/15:0)

Description

DG(14:0/0:0/15:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at the C-1, C-2, or C-3 positions. DG(14:0/0:0/15:0), in particular, consists of one chain of myristic acid at the C-1 position and one chain of pentadecanoic acid at the C-3 position. The myristic acid moiety is derived from nutmeg and butter, while the pentadecanoic acid moiety is derived from dairy products and milk fat. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections.
Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.
Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-3 position.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

DG(14:0/0:0/15:0)
  Mrv1652304052007352D          

 38 37  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
   14.8601   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1460   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4318   -4.9579    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
  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24  5  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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
 37 38  1  0  0  0  0
M  END

HMDB0055953
     RDKit          3D
DG(14:0/0:0/15:0)
 99 98  0  0  0  0  0  0  0  0999 V2000
   13.4150    0.8944   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1945    2.3532   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681    2.7867   -1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6744    2.5252   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.1144   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0839    1.0643    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    1.6600   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477    1.6229    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671    0.3684    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6605   -0.6824    1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017   -1.8237    1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224   -2.4837    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105   -3.6340    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736   -3.1924    2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -2.2259    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -1.7479    2.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -1.8137    0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -0.9117   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   -1.4514   -0.5527 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0223   -2.7086   -1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -0.6430   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -1.3588   -1.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -1.5664   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816   -1.1361    0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -2.3213   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536   -1.2565   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -0.3478   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1064    0.7864   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5212    0.5385   -1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2819   -0.2349   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7959   -0.3114   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5175   -1.0995   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5433   -0.6409    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2525    0.4796    1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2368    1.8561    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0364    2.0814    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9211    3.5151   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4499    0.5582    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7472    0.2823   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4771    0.6754   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9491    2.7217   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888    2.8752   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9219    3.9111   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6782    2.4006   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7743    2.9217   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6477    3.1885    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1001    0.5735   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1473    0.5747    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391    0.0750    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3032    1.7408    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7733    1.3506   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1448    2.7777   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    2.2748   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8081    2.2471    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5040   -0.0902   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    0.6480    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647   -0.3856    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423   -1.2130    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -2.5982    2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562   -1.3956    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   -2.9390    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   -1.7750    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071   -4.1019    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -4.3341    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   -4.1133    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863   -2.8509    3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    0.0667   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -0.7688   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -1.5614    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873   -2.5144   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366   -0.6116   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    0.3854   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770   -2.8282   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2858   -3.0297    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2703   -1.7038    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771   -0.6940    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252    0.0196   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292   -0.9466   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0093    1.4600   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094    1.4443   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9976    1.5775   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6471    0.1233   -2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0110   -1.3306   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1774    0.1671    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1227    0.6464   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7510   -0.9475   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0481   -2.1452   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5652   -1.3284   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8884   -1.5678    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4617   -0.5801    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3651    0.1826    1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9237    0.5401    2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2068    2.3006    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7161    2.5226    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1626    2.0467    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9769    1.3948   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4456    4.1185    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8947    3.9612   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3262    3.5460   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  1
 20 70  1  0
 21 71  1  0
 21 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  0
 35 94  1  0
 36 95  1  0
 36 96  1  0
 37 97  1  0
 37 98  1  0
 37 99  1  0
M  END

DG(14:0/0:0/15:0)
  Mrv1652304052007352D          

 38 37  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
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   11.2624   -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
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24  5  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 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
M  END
> <DATABASE_ID>
HMDB0055953

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C32H62O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-29-30(33)28-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3/t30-/m1/s1

> <INCHI_KEY>
QBQHXAHSQVJBAJ-SSEXGKCCSA-N

> <FORMULA>
C32H62O5

> <MOLECULAR_WEIGHT>
526.843

> <EXACT_MASS>
526.459725096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.62219213223757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl pentadecanoate

> <ALOGPS_LOGP>
9.42

> <JCHEM_LOGP>
10.669387786999998

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
153.89589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl pentadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0055953
     RDKit          3D
DG(14:0/0:0/15:0)
 99 98  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 05-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: DG(14:0/0:0/15:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-APR-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      27.739  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.406 -10.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.073  -9.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.023 -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   24                                                       
CONECT    6    2                                                            
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   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    5   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   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   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

COMPND    HMDB0055953
HETATM    1  C1  UNL     1      13.415   0.894  -1.010  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.194   2.353  -1.208  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.868   2.787  -1.691  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.674   2.525  -0.849  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.350   1.114  -0.534  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.084   1.064   0.354  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.897   1.660  -0.297  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.648   1.623   0.479  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.967   0.368   0.821  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.661  -0.682   1.580  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.702  -1.824   1.941  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.122  -2.484   0.747  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.211  -3.634   1.169  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.074  -3.192   2.026  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.156  -2.226   1.371  1.00  0.00           C  
HETATM   16  O1  UNL     1       1.233  -1.748   2.110  1.00  0.00           O  
HETATM   17  O2  UNL     1       2.208  -1.814   0.076  1.00  0.00           O  
HETATM   18  C16 UNL     1       1.354  -0.912  -0.578  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.058  -1.451  -0.553  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.022  -2.709  -1.212  1.00  0.00           O  
HETATM   21  C18 UNL     1      -1.016  -0.643  -1.406  1.00  0.00           C  
HETATM   22  O4  UNL     1      -2.255  -1.359  -1.392  1.00  0.00           O  
HETATM   23  C19 UNL     1      -2.967  -1.566  -0.230  1.00  0.00           C  
HETATM   24  O5  UNL     1      -2.582  -1.136   0.884  1.00  0.00           O  
HETATM   25  C20 UNL     1      -4.234  -2.321  -0.265  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.354  -1.256  -0.100  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.216  -0.348  -1.247  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.106   0.786  -1.456  1.00  0.00           C  
HETATM   29  C24 UNL     1      -7.521   0.538  -1.777  1.00  0.00           C  
HETATM   30  C25 UNL     1      -8.282  -0.235  -0.786  1.00  0.00           C  
HETATM   31  C26 UNL     1      -9.796  -0.311  -1.209  1.00  0.00           C  
HETATM   32  C27 UNL     1     -10.517  -1.099  -0.183  1.00  0.00           C  
HETATM   33  C28 UNL     1     -10.543  -0.641   1.200  1.00  0.00           C  
HETATM   34  C29 UNL     1     -11.253   0.480   1.762  1.00  0.00           C  
HETATM   35  C30 UNL     1     -11.237   1.856   1.279  1.00  0.00           C  
HETATM   36  C31 UNL     1     -12.036   2.081   0.040  1.00  0.00           C  
HETATM   37  C32 UNL     1     -11.921   3.515  -0.451  1.00  0.00           C  
HETATM   38  H1  UNL     1      13.450   0.558   0.049  1.00  0.00           H  
HETATM   39  H2  UNL     1      12.747   0.282  -1.618  1.00  0.00           H  
HETATM   40  H3  UNL     1      14.477   0.675  -1.378  1.00  0.00           H  
HETATM   41  H4  UNL     1      13.949   2.722  -1.958  1.00  0.00           H  
HETATM   42  H5  UNL     1      13.489   2.875  -0.258  1.00  0.00           H  
HETATM   43  H6  UNL     1      11.922   3.911  -1.870  1.00  0.00           H  
HETATM   44  H7  UNL     1      11.678   2.401  -2.738  1.00  0.00           H  
HETATM   45  H8  UNL     1       9.774   2.922  -1.435  1.00  0.00           H  
HETATM   46  H9  UNL     1      10.648   3.188   0.069  1.00  0.00           H  
HETATM   47  H10 UNL     1      10.100   0.574  -1.470  1.00  0.00           H  
HETATM   48  H11 UNL     1      11.147   0.575   0.041  1.00  0.00           H  
HETATM   49  H12 UNL     1       9.039   0.075   0.766  1.00  0.00           H  
HETATM   50  H13 UNL     1       9.303   1.741   1.259  1.00  0.00           H  
HETATM   51  H14 UNL     1       7.773   1.351  -1.367  1.00  0.00           H  
HETATM   52  H15 UNL     1       8.145   2.778  -0.412  1.00  0.00           H  
HETATM   53  H16 UNL     1       5.847   2.275  -0.032  1.00  0.00           H  
HETATM   54  H17 UNL     1       6.808   2.247   1.433  1.00  0.00           H  
HETATM   55  H18 UNL     1       5.504  -0.090  -0.117  1.00  0.00           H  
HETATM   56  H19 UNL     1       5.030   0.648   1.411  1.00  0.00           H  
HETATM   57  H20 UNL     1       7.165  -0.386   2.492  1.00  0.00           H  
HETATM   58  H21 UNL     1       7.342  -1.213   0.833  1.00  0.00           H  
HETATM   59  H22 UNL     1       6.261  -2.598   2.544  1.00  0.00           H  
HETATM   60  H23 UNL     1       4.956  -1.396   2.634  1.00  0.00           H  
HETATM   61  H24 UNL     1       5.929  -2.939   0.139  1.00  0.00           H  
HETATM   62  H25 UNL     1       4.579  -1.775   0.105  1.00  0.00           H  
HETATM   63  H26 UNL     1       3.807  -4.102   0.255  1.00  0.00           H  
HETATM   64  H27 UNL     1       4.822  -4.334   1.744  1.00  0.00           H  
HETATM   65  H28 UNL     1       2.450  -4.113   2.215  1.00  0.00           H  
HETATM   66  H29 UNL     1       3.386  -2.851   3.034  1.00  0.00           H  
HETATM   67  H30 UNL     1       1.364   0.067  -0.028  1.00  0.00           H  
HETATM   68  H31 UNL     1       1.717  -0.769  -1.617  1.00  0.00           H  
HETATM   69  H32 UNL     1      -0.365  -1.561   0.488  1.00  0.00           H  
HETATM   70  H33 UNL     1       0.187  -2.514  -2.173  1.00  0.00           H  
HETATM   71  H34 UNL     1      -0.637  -0.612  -2.430  1.00  0.00           H  
HETATM   72  H35 UNL     1      -1.170   0.385  -1.023  1.00  0.00           H  
HETATM   73  H36 UNL     1      -4.377  -2.828  -1.265  1.00  0.00           H  
HETATM   74  H37 UNL     1      -4.286  -3.030   0.561  1.00  0.00           H  
HETATM   75  H38 UNL     1      -6.270  -1.704   0.182  1.00  0.00           H  
HETATM   76  H39 UNL     1      -4.977  -0.694   0.832  1.00  0.00           H  
HETATM   77  H40 UNL     1      -4.125   0.020  -1.277  1.00  0.00           H  
HETATM   78  H41 UNL     1      -5.229  -0.947  -2.236  1.00  0.00           H  
HETATM   79  H42 UNL     1      -6.009   1.460  -0.530  1.00  0.00           H  
HETATM   80  H43 UNL     1      -5.609   1.444  -2.250  1.00  0.00           H  
HETATM   81  H44 UNL     1      -7.998   1.577  -1.916  1.00  0.00           H  
HETATM   82  H45 UNL     1      -7.647   0.123  -2.830  1.00  0.00           H  
HETATM   83  H46 UNL     1      -8.011  -1.331  -0.889  1.00  0.00           H  
HETATM   84  H47 UNL     1      -8.177   0.167   0.217  1.00  0.00           H  
HETATM   85  H48 UNL     1     -10.123   0.646  -1.522  1.00  0.00           H  
HETATM   86  H49 UNL     1      -9.751  -0.947  -2.151  1.00  0.00           H  
HETATM   87  H50 UNL     1     -10.048  -2.145  -0.191  1.00  0.00           H  
HETATM   88  H51 UNL     1     -11.565  -1.328  -0.538  1.00  0.00           H  
HETATM   89  H52 UNL     1     -10.888  -1.568   1.832  1.00  0.00           H  
HETATM   90  H53 UNL     1      -9.462  -0.580   1.621  1.00  0.00           H  
HETATM   91  H54 UNL     1     -12.365   0.183   1.908  1.00  0.00           H  
HETATM   92  H55 UNL     1     -10.924   0.540   2.877  1.00  0.00           H  
HETATM   93  H56 UNL     1     -10.207   2.301   1.199  1.00  0.00           H  
HETATM   94  H57 UNL     1     -11.716   2.523   2.071  1.00  0.00           H  
HETATM   95  H58 UNL     1     -13.163   2.047   0.383  1.00  0.00           H  
HETATM   96  H59 UNL     1     -11.977   1.395  -0.780  1.00  0.00           H  
HETATM   97  H60 UNL     1     -11.446   4.118   0.349  1.00  0.00           H  
HETATM   98  H61 UNL     1     -12.895   3.961  -0.695  1.00  0.00           H  
HETATM   99  H62 UNL     1     -11.326   3.546  -1.410  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14   63   64
CONECT   14   15   65   66
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   67   68
CONECT   19   20   21   69
CONECT   20   70
CONECT   21   22   71   72
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   73   74
CONECT   26   27   75   76
CONECT   27   28   77   78
CONECT   28   29   79   80
CONECT   29   30   81   82
CONECT   30   31   83   84
CONECT   31   32   85   86
CONECT   32   33   87   88
CONECT   33   34   89   90
CONECT   34   35   91   92
CONECT   35   36   93   94
CONECT   36   37   95   96
CONECT   37   97   98   99
END

HMDB0055953
     RDKit          3D
DG(14:0/0:0/15:0)
 99 98  0  0  0  0  0  0  0  0999 V2000
   13.4150    0.8944   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1945    2.3532   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681    2.7867   -1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6744    2.5252   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.1144   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0839    1.0643    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    1.6600   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477    1.6229    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671    0.3684    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6605   -0.6824    1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017   -1.8237    1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224   -2.4837    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105   -3.6340    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736   -3.1924    2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -2.2259    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -1.7479    2.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -1.8137    0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -0.9117   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   -1.4514   -0.5527 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0223   -2.7086   -1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -0.6430   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -1.3588   -1.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -1.5664   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816   -1.1361    0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -2.3213   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536   -1.2565   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -0.3478   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1064    0.7864   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5212    0.5385   -1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2819   -0.2349   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7959   -0.3114   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5175   -1.0995   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5433   -0.6409    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2525    0.4796    1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2368    1.8561    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0364    2.0814    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9211    3.5151   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4499    0.5582    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7472    0.2823   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4771    0.6754   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9491    2.7217   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888    2.8752   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9219    3.9111   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6782    2.4006   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7743    2.9217   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6477    3.1885    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1001    0.5735   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1473    0.5747    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391    0.0750    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3032    1.7408    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7733    1.3506   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1448    2.7777   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    2.2748   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8081    2.2471    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5040   -0.0902   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    0.6480    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647   -0.3856    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423   -1.2130    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -2.5982    2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562   -1.3956    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   -2.9390    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   -1.7750    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071   -4.1019    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -4.3341    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   -4.1133    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863   -2.8509    3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    0.0667   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -0.7688   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -1.5614    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873   -2.5144   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366   -0.6116   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    0.3854   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770   -2.8282   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2858   -3.0297    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2703   -1.7038    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771   -0.6940    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252    0.0196   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292   -0.9466   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0093    1.4600   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094    1.4443   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9976    1.5775   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6471    0.1233   -2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0110   -1.3306   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1774    0.1671    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1227    0.6464   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7510   -0.9475   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0481   -2.1452   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5652   -1.3284   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8884   -1.5678    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4617   -0.5801    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3651    0.1826    1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9237    0.5401    2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2068    2.3006    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7161    2.5226    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1626    2.0467    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9769    1.3948   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4456    4.1185    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8947    3.9612   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3262    3.5460   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
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 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
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 25 26  1  0
 26 27  1  0
 27 28  1  0
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 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
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 36 96  1  0
 37 97  1  0
 37 98  1  0
 37 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diacylglycerol(29:0)	HMDB
DG(29:0)	HMDB
Diglyceride	HMDB
DAG(14:0/0:0/15:0)	HMDB
DAG(29:0)	HMDB
Diacylglycerol	HMDB
Diacylglycerol(14:0/0:0/15:0)	HMDB
1-Tetradecanoyl-3-pentadecanoyl-sn-glycerol	HMDB
1-Myristoyl-3-pentadecanoyl-sn-glycerol	HMDB
DG(14:0/0:0/15:0)	Lipid Annotator
(2R)-2-Hydroxy-3-(tetradecanoyloxy)propyl pentadecanoic acid	Generator

Chemical Formula

C₃₂H₆₂O₅

Average Molecular Weight

526.843

Monoisotopic Molecular Weight

526.459725096

IUPAC Name

(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl pentadecanoate

Traditional Name

(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl pentadecanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C32H62O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-29-30(33)28-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3/t30-/m1/s1

InChI Key

QBQHXAHSQVJBAJ-SSEXGKCCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,3-diacylglycerols

Alternative Parents

Substituents

1,3-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Insulin resistance (PMID: 26273583)

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0055953)
Extracellular (HMDB: HMDB0055953)
golgi apparatus membrane (PMID: 26153463)
cell membrane (PMID: 26153463)

Organelle

endoplasmic reticulum (PMID: 26153463)

Cell

All cells and tissues (HMDB: HMDB0055953)

Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

Insulin resistance ()

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.5e-05 g/L	ALOGPS
logP	9.42	ALOGPS
logP	10.67	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	153.9 m³·mol⁻¹	ChemAxon
Polarizability	69.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	225.079	30932474
DeepCCS	[M-H]-	222.722	30932474
DeepCCS	[M-2H]-	256.871	30932474
DeepCCS	[M+Na]+	232.037	30932474
AllCCS	[M+H]+	249.2	32859911
AllCCS	[M+H-H2O]+	248.3	32859911
AllCCS	[M+NH4]+	249.9	32859911
AllCCS	[M+Na]+	250.1	32859911
AllCCS	[M-H]-	234.6	32859911
AllCCS	[M+Na-2H]-	237.9	32859911
AllCCS	[M+HCOO]-	241.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DG(14:0/0:0/15:0)	[H][C@@](O)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC	3863.1	Standard polar	33892256
DG(14:0/0:0/15:0)	[H][C@@](O)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC	3665.8	Standard non polar	33892256
DG(14:0/0:0/15:0)	[H][C@@](O)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC	3782.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DG(14:0/0:0/15:0),1TMS,isomer #1	CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C	3662.9	Semi standard non polar	33892256
DG(14:0/0:0/15:0),1TMS,isomer #1	CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C	3662.9	Semi standard non polar	33892256
DG(14:0/0:0/15:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3978.1	Semi standard non polar	33892256
DG(14:0/0:0/15:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3978.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - DG(14:0/0:0/15:0) GC-MS (1 TMS) - 70eV, Positive	splash10-077v-6369680000-ac9bd5da876a4a6362bf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DG(14:0/0:0/15:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(14:0/0:0/15:0) 10V, Negative-QTOF	splash10-004i-0092080000-654d005e710ea3183adc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(14:0/0:0/15:0) 20V, Negative-QTOF	splash10-00bc-2090010000-6dbbc2ffdb5674b7b58c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(14:0/0:0/15:0) 40V, Negative-QTOF	splash10-0adl-0290000000-26bef057fb96a6a7bf96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(14:0/0:0/15:0) 10V, Positive-QTOF	splash10-004i-3290180000-528ca3f65becde67357a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(14:0/0:0/15:0) 20V, Positive-QTOF	splash10-05bs-9270220000-ba6b0945049f950fdd4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(14:0/0:0/15:0) 40V, Positive-QTOF	splash10-0a6u-9340000000-591395fad21a1e90a03c	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.053 +/- 0.035 uM	Adult (>18 years old)	Both	Normal (Most Probable)	Calculated using MetaboAnalyst
Blood	1.133 +/- 0.351 uM	Adult (>18 years old)	Both	Normal (Upper Limit)	Calculated using MetaboAnalyst

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131799789

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
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 ]
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 133 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

References

Hatch GM, Smith AJ, Xu FY, Hall AM, Bernlohr DA: FATP1 channels exogenous FA into 1,2,3-triacyl-sn-glycerol and down-regulates sphingomyelin and cholesterol metabolism in growing 293 cells. J Lipid Res. 2002 Sep;43(9):1380-9. [PubMed:12235169 ]

Only showing the first 10 proteins. There are 133 proteins in total.

Show all enzymes and transporters

Showing metabocard for DG(14:0/0:0/15:0) (HMDB0055953)

MOL for HMDB0055953 (DG(14:0/0:0/15:0))

3D MOL for HMDB0055953 (DG(14:0/0:0/15:0))

3D SDF for HMDB0055953 (DG(14:0/0:0/15:0))

3D-SDF for HMDB0055953 (DG(14:0/0:0/15:0))

PDB for HMDB0055953 (DG(14:0/0:0/15:0))

3D PDB for HMDB0055953 (DG(14:0/0:0/15:0))

SMILES for HMDB0055953 (DG(14:0/0:0/15:0))

INCHI for HMDB0055953 (DG(14:0/0:0/15:0))

Structure for HMDB0055953 (DG(14:0/0:0/15:0))

3D Structure for HMDB0055953 (DG(14:0/0:0/15:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Transporters

References