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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (131)transporters (1) Show 132 proteins XML

enzymes (131)transporters (1) Show 132 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-05-19 05:35:04 UTC

Update Date

2022-11-30 19:16:26 UTC

HMDB ID

HMDB0093897

Secondary Accession Numbers

HMDB93897

Metabolite Identification

Common Name

DG(i-18:0/0:0/12:0)

Description

DG(i-18:0/0:0/12:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. It is involved in the phospholipid metabolic pathway.

Structure

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

DG(i-18:0/0:0/12:0)
  Mrv1652303032022542D          

 39 38  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
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -7.4477    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  5  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
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

HMDB0093897
     RDKit          3D
DG(i-18:0/0:0/12:0)
102101  0  0  0  0  0  0  0  0999 V2000
   12.4222   -2.7975    3.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1026   -1.5322    2.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4235   -0.8489    1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9978   -0.5090    2.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2707    0.1756    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8445    0.5466    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744   -0.7013    1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6215   -0.3933    1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.2660    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061   -0.5973   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    0.1281   -1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250    0.4012   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -0.5739   -1.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125    1.5899   -0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    1.9200   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    2.0755   -1.5795 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0052    2.3762   -0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    0.9750   -2.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    1.4684   -3.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    0.6527   -4.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -0.5047   -4.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754    1.1125   -5.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    2.2926   -5.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    1.9659   -3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    0.8530   -4.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6816    0.5030   -2.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5108    1.6522   -2.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3863    1.3888   -1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4658    0.4173   -1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2543   -1.0186   -1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3343   -1.6749   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8026   -1.5669    0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1292   -2.2033    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520   -2.0983    2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6602   -0.6600    2.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1013   -0.4890    4.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4522   -1.1403    4.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1674    0.9798    4.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9022   -2.7101    4.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1914   -3.6049    3.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6779   -3.1256    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1959   -1.6808    2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0272   -0.8264    3.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3477   -1.5294    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9865    0.0714    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5095   -1.4649    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575    0.1416    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2484   -0.4393   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8691    1.0918    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4101    0.9561    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7969    1.3028    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140   -1.4402    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860   -1.1619    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299    0.3539    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -1.2747    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    0.4351    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261    1.2565    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735   -1.5218   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -0.9908   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777   -0.4846   -2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8535    1.0758   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    2.8841    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    1.0930    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    3.0245   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    1.5700   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    0.8187   -3.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    0.0767   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    1.4013   -6.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    0.2411   -5.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746    2.7325   -5.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461    3.1074   -4.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    1.6299   -3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691    2.8716   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -0.0875   -4.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429    1.1123   -4.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820   -0.4199   -3.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422    0.2764   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0219    2.1663   -3.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    2.4546   -2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144    1.2134   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8635    2.3895   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2952    0.7910   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0013    0.5009   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2786   -1.5049   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848   -1.3749   -2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3174   -2.7729   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161   -1.2872   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0085   -1.9829    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287   -0.4660    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9424   -1.7745    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0629   -3.2792    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7343   -2.5828    3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5134   -2.6357    2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2920   -0.0950    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6382   -0.2107    2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3272   -0.9347    5.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0519   -0.5454    5.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2827   -2.1735    4.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9418   -1.1994    3.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5294    1.6127    3.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7991    1.1180    5.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1642    1.3805    4.9887 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 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
 36 38  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
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  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
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  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  6
 17 65  1  0
 18 66  1  0
 18 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 37 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 38102  1  0
M  END

DG(i-18:0/0:0/12:0)
  Mrv1652303032022542D          

 39 38  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
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   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5742   -5.3710    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
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   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1200   -7.4477    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
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 19 20  1  0  0  0  0
 21  5  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
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0093897

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H64O5/c1-4-5-6-7-8-13-17-20-23-26-32(35)37-28-31(34)29-38-33(36)27-24-21-18-15-12-10-9-11-14-16-19-22-25-30(2)3/h30-31,34H,4-29H2,1-3H3/t31-/m0/s1

> <INCHI_KEY>
XXRVJXVCBFGEGH-HKBQPEDESA-N

> <FORMULA>
C33H64O5

> <MOLECULAR_WEIGHT>
540.87

> <EXACT_MASS>
540.475375161

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.42310466951855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(dodecanoyloxy)-2-hydroxypropyl 16-methylheptadecanoate

> <ALOGPS_LOGP>
9.48

> <JCHEM_LOGP>
10.956406883333331

> <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>
158.4445

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(dodecanoyloxy)-2-hydroxypropyl 16-methylheptadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0093897
     RDKit          3D
DG(i-18:0/0:0/12:0)
102101  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: DG(i-18:0/0:0/12:0)                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
HETATM    1  C   UNK     0      45.069 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.275 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.481 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.069 -10.025   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.875 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.685 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      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      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.357 -13.133   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.024 -12.362   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.024 -13.902   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   21                                                       
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                                                            
CONECT   21    5   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   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END

COMPND    HMDB0093897
HETATM    1  C1  UNL     1      12.422  -2.798   3.185  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.103  -1.532   2.782  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.424  -0.849   1.625  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.998  -0.509   2.029  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.271   0.176   0.913  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.845   0.547   1.236  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.074  -0.701   1.571  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.622  -0.393   1.887  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.967   0.266   0.688  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.006  -0.597  -0.530  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.356   0.128  -1.681  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.925   0.401  -1.280  1.00  0.00           C  
HETATM   13  O1  UNL     1       3.154  -0.574  -1.414  1.00  0.00           O  
HETATM   14  O2  UNL     1       3.512   1.590  -0.818  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.220   1.920  -0.460  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.266   2.075  -1.579  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.005   2.376  -0.988  1.00  0.00           O  
HETATM   18  C15 UNL     1       1.073   0.975  -2.539  1.00  0.00           C  
HETATM   19  O4  UNL     1       0.083   1.468  -3.501  1.00  0.00           O  
HETATM   20  C16 UNL     1      -0.294   0.653  -4.543  1.00  0.00           C  
HETATM   21  O5  UNL     1       0.228  -0.505  -4.627  1.00  0.00           O  
HETATM   22  C17 UNL     1      -1.275   1.113  -5.539  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.061   2.293  -5.102  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.874   1.966  -3.870  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.816   0.853  -4.165  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.682   0.503  -2.948  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.511   1.652  -2.522  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.386   1.389  -1.375  1.00  0.00           C  
HETATM   29  C24 UNL     1      -7.466   0.417  -1.397  1.00  0.00           C  
HETATM   30  C25 UNL     1      -7.254  -1.019  -1.621  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.334  -1.675  -0.623  1.00  0.00           C  
HETATM   32  C27 UNL     1      -6.803  -1.567   0.802  1.00  0.00           C  
HETATM   33  C28 UNL     1      -8.129  -2.203   1.080  1.00  0.00           C  
HETATM   34  C29 UNL     1      -8.552  -2.098   2.530  1.00  0.00           C  
HETATM   35  C30 UNL     1      -8.660  -0.660   2.920  1.00  0.00           C  
HETATM   36  C31 UNL     1      -9.101  -0.489   4.362  1.00  0.00           C  
HETATM   37  C32 UNL     1     -10.452  -1.140   4.520  1.00  0.00           C  
HETATM   38  C33 UNL     1      -9.167   0.980   4.690  1.00  0.00           C  
HETATM   39  H1  UNL     1      11.902  -2.710   4.171  1.00  0.00           H  
HETATM   40  H2  UNL     1      13.191  -3.605   3.341  1.00  0.00           H  
HETATM   41  H3  UNL     1      11.678  -3.126   2.438  1.00  0.00           H  
HETATM   42  H4  UNL     1      14.196  -1.681   2.543  1.00  0.00           H  
HETATM   43  H5  UNL     1      13.027  -0.826   3.662  1.00  0.00           H  
HETATM   44  H6  UNL     1      12.348  -1.529   0.750  1.00  0.00           H  
HETATM   45  H7  UNL     1      12.987   0.071   1.355  1.00  0.00           H  
HETATM   46  H8  UNL     1      10.509  -1.465   2.303  1.00  0.00           H  
HETATM   47  H9  UNL     1      10.958   0.142   2.914  1.00  0.00           H  
HETATM   48  H10 UNL     1      10.248  -0.439  -0.022  1.00  0.00           H  
HETATM   49  H11 UNL     1      10.869   1.092   0.637  1.00  0.00           H  
HETATM   50  H12 UNL     1       8.410   0.956   0.279  1.00  0.00           H  
HETATM   51  H13 UNL     1       8.797   1.303   2.045  1.00  0.00           H  
HETATM   52  H14 UNL     1       8.214  -1.440   0.782  1.00  0.00           H  
HETATM   53  H15 UNL     1       8.486  -1.162   2.504  1.00  0.00           H  
HETATM   54  H16 UNL     1       6.630   0.354   2.703  1.00  0.00           H  
HETATM   55  H17 UNL     1       6.051  -1.275   2.172  1.00  0.00           H  
HETATM   56  H18 UNL     1       4.899   0.435   0.954  1.00  0.00           H  
HETATM   57  H19 UNL     1       6.426   1.257   0.548  1.00  0.00           H  
HETATM   58  H20 UNL     1       5.373  -1.522  -0.361  1.00  0.00           H  
HETATM   59  H21 UNL     1       7.000  -0.991  -0.778  1.00  0.00           H  
HETATM   60  H22 UNL     1       5.378  -0.485  -2.605  1.00  0.00           H  
HETATM   61  H23 UNL     1       5.854   1.076  -1.914  1.00  0.00           H  
HETATM   62  H24 UNL     1       2.182   2.884   0.129  1.00  0.00           H  
HETATM   63  H25 UNL     1       1.853   1.093   0.218  1.00  0.00           H  
HETATM   64  H26 UNL     1       1.515   3.024  -2.145  1.00  0.00           H  
HETATM   65  H27 UNL     1      -0.316   1.570  -0.476  1.00  0.00           H  
HETATM   66  H28 UNL     1       1.953   0.819  -3.214  1.00  0.00           H  
HETATM   67  H29 UNL     1       0.643   0.077  -2.121  1.00  0.00           H  
HETATM   68  H30 UNL     1      -0.760   1.401  -6.505  1.00  0.00           H  
HETATM   69  H31 UNL     1      -1.919   0.241  -5.847  1.00  0.00           H  
HETATM   70  H32 UNL     1      -2.675   2.733  -5.905  1.00  0.00           H  
HETATM   71  H33 UNL     1      -1.346   3.107  -4.792  1.00  0.00           H  
HETATM   72  H34 UNL     1      -2.178   1.630  -3.082  1.00  0.00           H  
HETATM   73  H35 UNL     1      -3.369   2.872  -3.469  1.00  0.00           H  
HETATM   74  H36 UNL     1      -3.303  -0.087  -4.472  1.00  0.00           H  
HETATM   75  H37 UNL     1      -4.543   1.112  -4.981  1.00  0.00           H  
HETATM   76  H38 UNL     1      -5.182  -0.420  -3.219  1.00  0.00           H  
HETATM   77  H39 UNL     1      -3.942   0.276  -2.111  1.00  0.00           H  
HETATM   78  H40 UNL     1      -6.022   2.166  -3.378  1.00  0.00           H  
HETATM   79  H41 UNL     1      -4.768   2.455  -2.185  1.00  0.00           H  
HETATM   80  H42 UNL     1      -5.714   1.213  -0.455  1.00  0.00           H  
HETATM   81  H43 UNL     1      -6.864   2.390  -1.063  1.00  0.00           H  
HETATM   82  H44 UNL     1      -8.295   0.791  -2.093  1.00  0.00           H  
HETATM   83  H45 UNL     1      -8.001   0.501  -0.383  1.00  0.00           H  
HETATM   84  H46 UNL     1      -8.279  -1.505  -1.383  1.00  0.00           H  
HETATM   85  H47 UNL     1      -7.085  -1.375  -2.643  1.00  0.00           H  
HETATM   86  H48 UNL     1      -6.317  -2.773  -0.903  1.00  0.00           H  
HETATM   87  H49 UNL     1      -5.316  -1.287  -0.769  1.00  0.00           H  
HETATM   88  H50 UNL     1      -6.008  -1.983   1.469  1.00  0.00           H  
HETATM   89  H51 UNL     1      -6.829  -0.466   1.074  1.00  0.00           H  
HETATM   90  H52 UNL     1      -8.942  -1.774   0.429  1.00  0.00           H  
HETATM   91  H53 UNL     1      -8.063  -3.279   0.756  1.00  0.00           H  
HETATM   92  H54 UNL     1      -7.734  -2.583   3.134  1.00  0.00           H  
HETATM   93  H55 UNL     1      -9.513  -2.636   2.694  1.00  0.00           H  
HETATM   94  H56 UNL     1      -9.292  -0.095   2.216  1.00  0.00           H  
HETATM   95  H57 UNL     1      -7.638  -0.211   2.875  1.00  0.00           H  
HETATM   96  H58 UNL     1      -8.327  -0.935   5.023  1.00  0.00           H  
HETATM   97  H59 UNL     1     -11.052  -0.545   5.234  1.00  0.00           H  
HETATM   98  H60 UNL     1     -10.283  -2.173   4.870  1.00  0.00           H  
HETATM   99  H61 UNL     1     -10.942  -1.199   3.517  1.00  0.00           H  
HETATM  100  H62 UNL     1      -9.529   1.613   3.862  1.00  0.00           H  
HETATM  101  H63 UNL     1      -9.799   1.118   5.616  1.00  0.00           H  
HETATM  102  H64 UNL     1      -8.164   1.381   4.989  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   62   63
CONECT   16   17   18   64
CONECT   17   65
CONECT   18   19   66   67
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   68   69
CONECT   23   24   70   71
CONECT   24   25   72   73
CONECT   25   26   74   75
CONECT   26   27   76   77
CONECT   27   28   78   79
CONECT   28   29   80   81
CONECT   29   30   82   83
CONECT   30   31   84   85
CONECT   31   32   86   87
CONECT   32   33   88   89
CONECT   33   34   90   91
CONECT   34   35   92   93
CONECT   35   36   94   95
CONECT   36   37   38   96
CONECT   37   97   98   99
CONECT   38  100  101  102
END

HMDB0093897
     RDKit          3D
DG(i-18:0/0:0/12:0)
102101  0  0  0  0  0  0  0  0999 V2000
   12.4222   -2.7975    3.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1026   -1.5322    2.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4235   -0.8489    1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9978   -0.5090    2.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2707    0.1756    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8445    0.5466    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744   -0.7013    1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6215   -0.3933    1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.2660    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061   -0.5973   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    0.1281   -1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250    0.4012   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -0.5739   -1.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125    1.5899   -0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    1.9200   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    2.0755   -1.5795 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0052    2.3762   -0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    0.9750   -2.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    1.4684   -3.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    0.6527   -4.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -0.5047   -4.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754    1.1125   -5.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    2.2926   -5.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    1.9659   -3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    0.8530   -4.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6816    0.5030   -2.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5108    1.6522   -2.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3863    1.3888   -1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4658    0.4173   -1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2543   -1.0186   -1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3343   -1.6749   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8026   -1.5669    0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1292   -2.2033    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520   -2.0983    2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6602   -0.6600    2.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1013   -0.4890    4.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4522   -1.1403    4.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1674    0.9798    4.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9022   -2.7101    4.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1914   -3.6049    3.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6779   -3.1256    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1959   -1.6808    2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0272   -0.8264    3.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3477   -1.5294    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9865    0.0714    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5095   -1.4649    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575    0.1416    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2484   -0.4393   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8691    1.0918    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4101    0.9561    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7969    1.3028    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140   -1.4402    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860   -1.1619    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299    0.3539    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -1.2747    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    0.4351    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261    1.2565    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735   -1.5218   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -0.9908   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777   -0.4846   -2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8535    1.0758   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    2.8841    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    1.0930    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    3.0245   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    1.5700   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    0.8187   -3.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    0.0767   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    1.4013   -6.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    0.2411   -5.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746    2.7325   -5.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461    3.1074   -4.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    1.6299   -3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691    2.8716   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -0.0875   -4.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429    1.1123   -4.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820   -0.4199   -3.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422    0.2764   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0219    2.1663   -3.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    2.4546   -2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144    1.2134   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8635    2.3895   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2952    0.7910   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0013    0.5009   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2786   -1.5049   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848   -1.3749   -2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3174   -2.7729   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161   -1.2872   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0085   -1.9829    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287   -0.4660    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9424   -1.7745    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0629   -3.2792    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7343   -2.5828    3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5134   -2.6357    2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2920   -0.0950    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6382   -0.2107    2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3272   -0.9347    5.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0519   -0.5454    5.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2827   -2.1735    4.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9418   -1.1994    3.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5294    1.6127    3.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7991    1.1180    5.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1642    1.3805    4.9887 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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 38102  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-isooctadecanoyl-3-dodecanoyl-sn-glycerol	Lipid Annotator, HMDB
DAG(30:0)	Lipid Annotator, HMDB
Diacylglycerol(i-18:0/0:0/12:0)	Lipid Annotator, HMDB
DG(i-18:0/0:0/12:0)	Lipid Annotator
DG(30:0)	Lipid Annotator, HMDB
Diglyceride	Lipid Annotator, HMDB
Diacylglycerol(30:0)	Lipid Annotator, HMDB
Diacylglycerol	Lipid Annotator, HMDB
DAG(i-18:0/0:0/12:0)	Lipid Annotator, HMDB

Chemical Formula

C₃₃H₆₄O₅

Average Molecular Weight

540.87

Monoisotopic Molecular Weight

540.475375161

IUPAC Name

(2S)-3-(dodecanoyloxy)-2-hydroxypropyl 16-methylheptadecanoate

Traditional Name

(2S)-3-(dodecanoyloxy)-2-hydroxypropyl 16-methylheptadecanoate

CAS Registry Number

Not Available

SMILES

[H][C@](O)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C33H64O5/c1-4-5-6-7-8-13-17-20-23-26-32(35)37-28-31(34)29-38-33(36)27-24-21-18-15-12-10-9-11-14-16-19-22-25-30(2)3/h30-31,34H,4-29H2,1-3H3/t31-/m0/s1

InChI Key

XXRVJXVCBFGEGH-HKBQPEDESA-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

Metabolic syndrome (HMDB: HMDB0093897)
Lipotoxicity (HMDB: HMDB0093897)

Disposition

Biological location

Cell membrane (HMDB: HMDB0093897)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0093897)

Source

Endogenous

Endogenous (HMDB: HMDB0093897)

Animal

Animal (HMDB: HMDB0093897)

Exogenous

Food

Food (HMDB: HMDB0093897)

Animal origin

Bovine

Swine

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

Poultry

Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
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)

Venison

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Caprae

Domestic goat (FooDB: FOOD00529)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0093897)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0093897)

Biochemical pathway

Insulin signaling pathway (HMDB: HMDB0093897)

Role

Biological role

Energy source (HMDB: HMDB0093897)

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
logP	9.48	ALOGPS
logP	10.96	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	158.44 m³·mol⁻¹	ChemAxon
Polarizability	71.42 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
DarkChem	[M+H]+	237.903	31661259
DarkChem	[M-H]-	228.934	31661259
DeepCCS	[M+H]+	230.461	30932474
DeepCCS	[M-H]-	228.104	30932474
DeepCCS	[M-2H]-	262.036	30932474
DeepCCS	[M+Na]+	237.264	30932474
AllCCS	[M+H]+	251.3	32859911
AllCCS	[M+H-H2O]+	250.4	32859911
AllCCS	[M+NH4]+	252.0	32859911
AllCCS	[M+Na]+	252.2	32859911
AllCCS	[M-H]-	235.1	32859911
AllCCS	[M+Na-2H]-	239.4	32859911
AllCCS	[M+HCOO]-	244.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DG(i-18:0/0:0/12:0)	[H][C@](O)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C	3824.1	Standard polar	33892256
DG(i-18:0/0:0/12:0)	[H][C@](O)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C	3684.5	Standard non polar	33892256
DG(i-18:0/0:0/12:0)	[H][C@](O)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C	3824.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DG(i-18:0/0:0/12:0),1TMS,isomer #1	CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)O[Si](C)(C)C	3738.6	Semi standard non polar	33892256
DG(i-18:0/0:0/12:0),1TBDMS,isomer #1	CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)O[Si](C)(C)C(C)(C)C	4004.6	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(i-18:0/0:0/12:0) GC-MS (1 TMS) - 70eV, Positive	splash10-059j-9823240000-56f293e2a7cd6b463767	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DG(i-18:0/0:0/12:0) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DG(i-18:0/0:0/12:0) GC-MS ("DG(i-18:0/0:0/12:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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(i-18:0/0:0/12:0) 10V, Negative-QTOF	splash10-000i-0252090000-9943ad5b757014c64a34	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(i-18:0/0:0/12:0) 20V, Negative-QTOF	splash10-008a-4592020000-dadb49455406596b41b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(i-18:0/0:0/12:0) 40V, Negative-QTOF	splash10-053r-1981000000-14201b68abcc8a7d14ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(i-18:0/0:0/12:0) 10V, Positive-QTOF	splash10-0006-5363090000-5bbaff9bb67624d5ad76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(i-18:0/0:0/12:0) 20V, Positive-QTOF	splash10-0abc-9332120000-528033303e211387de2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(i-18:0/0:0/12:0) 40V, Positive-QTOF	splash10-0a4i-9200000000-c2199afff58805c61af3	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

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

FDB065854

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

131799417

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

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 ]
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 ]
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 ]
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 ]
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 132 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Diacylglycerol kinase theta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:: DGKQ
Uniprot ID:: P52824
Molecular weight:: 101154.0

Enzyme Details

2. Pancreatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: PNLIP
Uniprot ID:: P16233
Molecular weight:: 51156.48

Enzyme Details

3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB1
Uniprot ID:: Q9NQ66
Molecular weight:: 138565.805

Enzyme Details

4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:: PLCB4
Uniprot ID:: Q15147
Molecular weight:: 136105.065

Enzyme Details

5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB2
Uniprot ID:: Q00722
Molecular weight:: 134023.21

Enzyme Details

6. Diacylglycerol kinase gamma

General function:: Involved in diacylglycerol kinase activity
Specific function:: Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:: DGKG
Uniprot ID:: P49619
Molecular weight:: 89095.3

Enzyme Details

7. Hepatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:: LIPC
Uniprot ID:: P11150
Molecular weight:: 55914.1

Enzyme Details

8. Lysosomal acid lipase/cholesteryl ester hydrolase

General function:: Involved in lipid metabolic process
Specific function:: Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:: LIPA
Uniprot ID:: P38571
Molecular weight:: 45418.71

Enzyme Details

9. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB3
Uniprot ID:: Q01970
Molecular weight:: 138797.725

Enzyme Details

10. Inactive pancreatic lipase-related protein 1

General function:: Involved in catalytic activity
Specific function:: May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:: PNLIPRP1
Uniprot ID:: P54315
Molecular weight:: Not Available

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

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

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

Show all enzymes and transporters

Showing metabocard for DG(i-18:0/0:0/12:0) (HMDB0093897)

MOL for HMDB0093897 (DG(i-18:0/0:0/12:0))

3D MOL for HMDB0093897 (DG(i-18:0/0:0/12:0))

3D SDF for HMDB0093897 (DG(i-18:0/0:0/12:0))

3D-SDF for HMDB0093897 (DG(i-18:0/0:0/12:0))

PDB for HMDB0093897 (DG(i-18:0/0:0/12:0))

3D PDB for HMDB0093897 (DG(i-18:0/0:0/12:0))

SMILES for HMDB0093897 (DG(i-18:0/0:0/12:0))

INCHI for HMDB0093897 (DG(i-18:0/0:0/12:0))

Structure for HMDB0093897 (DG(i-18:0/0:0/12:0))

3D Structure for HMDB0093897 (DG(i-18:0/0:0/12:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Transporters