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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (33)transporters (6) Show 39 proteins XML

enzymes (33)transporters (6) Show 39 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-08-16 17:46:04 UTC

Update Date

2022-11-30 19:20:20 UTC

HMDB ID

HMDB0103504

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(16:0/8:0/i-17:0)

Description

TG(16:0/8:0/i-17:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(16:0/8:0/i-17:0) is made up of one hexadecanoyl(R1), one octanoyl(R2), and one 15-methylhexadecanoyl(R3).

Structure

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

1-hexadecanoyl-2-octanoyl-3-15-methylhexadecanoyl-sn-glycerol TG(16:0/8:0/i-17:0)
  Mrv1652303072009472D          

 51 50  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
   12.7177   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -9.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0044   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5761   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8620   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1478   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4337   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.8341   -6.2107    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
 23 24  1  0  0  0  0
 25  6  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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
 34  5  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END

HMDB0103504
     RDKit          3D
TG(16:0/8:0/i-17:0)
134133  0  0  0  0  0  0  0  0999 V2000
   10.7609   -0.2716   -7.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246   -0.2406   -6.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2861   -0.7492   -5.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2149   -0.7085   -4.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7950   -1.2360   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.2591   -2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2202    0.0631   -1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078   -0.2009   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572    1.0988   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294    0.7937    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    2.0003    1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    2.9042    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    4.0822    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918    3.6783    2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541    4.8748    2.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    4.4781    3.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    5.1981    4.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    3.2496    3.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397    2.9443    4.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    1.6502    3.9193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9631    0.4574    4.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.3644    3.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    0.2805    1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    0.3026    1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206    0.1777    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    0.2835   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -0.5721   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -0.7386   -1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    0.4301   -2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    1.5201   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274    1.4984   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    0.4555   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472   -0.8299   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339   -1.8613    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0582   -3.1345   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389   -3.7204   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -5.0240   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867   -6.1309   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -7.3942   -1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -6.4977    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    1.5272    4.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843    1.5035    4.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897    1.5946    3.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4350    1.3823    5.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7786    1.4540    4.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689    2.7316    3.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4581    2.7828    3.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7720    1.7301    2.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8878    1.7622    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2976    0.6623    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2356    0.0966   -8.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6026    0.3992   -7.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0591   -1.3317   -8.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4031    0.8020   -6.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8269   -0.8397   -7.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2082   -0.2151   -5.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5792   -1.8177   -5.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561   -1.2845   -4.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    0.3861   -4.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7031   -0.6480   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1288   -2.2908   -3.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062   -2.0018   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552   -1.6251   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069    0.7255   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6712    0.5727   -2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527   -0.8030   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224   -0.7978    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    1.5703   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570    1.7050    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842    0.2976    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051    0.0102    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945    2.6118    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    1.7129    2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253    2.4079   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    3.3358   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297    4.6462    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451    4.7785    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    2.9692    2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032    3.2111    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    5.4134    3.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    5.5585    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    2.9651    5.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    3.7624    4.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421    1.6949    2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -0.5009    3.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    0.4278    5.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551    0.9017    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -0.8635    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.2373   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    1.4098   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955   -1.6687   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -0.5709   -2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618   -1.2353   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -1.5412   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    0.8793   -3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    0.0855   -2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    1.9406   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    2.4366   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056    1.7954   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    2.4837   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861    0.2664    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495    0.8118    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157   -0.6100   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339   -1.1315   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6651   -1.4382    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622   -2.0661    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4312   -3.8517    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011   -3.0146   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -3.8163   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -3.0260   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -5.3668   -2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8661   -4.7965   -2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5520   -5.8721   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414   -7.3367   -2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -8.3052   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429   -7.3796   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846   -7.4610    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -6.7249   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143   -5.7724    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3997    2.0908    6.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3568    0.3657    5.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5247    1.3984    5.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0226    0.5472    4.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3756    2.9596    3.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9420    3.5584    4.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6164    3.7844    2.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1719    2.6637    4.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8223    1.8769    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7431    0.7021    2.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482    2.7213    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8473    1.6285    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4035    0.4592    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1533    0.9364   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7484   -0.2701    0.3710 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
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 11 12  1  0
 12 13  1  0
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 15 16  1  0
 16 17  2  0
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 18 19  1  0
 19 20  1  0
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 22 23  1  0
 23 24  2  0
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 29 30  1  0
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 44 45  1  0
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 20 84  1  6
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 31100  1  0
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 35107  1  0
 35108  1  0
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 36110  1  0
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 37112  1  0
 38113  1  0
 39114  1  0
 39115  1  0
 39116  1  0
 40117  1  0
 40118  1  0
 40119  1  0
 44120  1  0
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 45122  1  0
 45123  1  0
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 48129  1  0
 49130  1  0
 49131  1  0
 50132  1  0
 50133  1  0
 50134  1  0
M  END

1-hexadecanoyl-2-octanoyl-3-15-methylhexadecanoyl-sn-glycerol TG(16:0/8:0/i-17:0)
  Mrv1652303072009472D          

 51 50  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
   12.7177   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -9.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0044   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5761   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8620   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1478   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4337   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.8341   -6.2107    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
 23 24  1  0  0  0  0
 25  6  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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
 34  5  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0103504

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H84O6/c1-5-7-9-11-12-13-14-15-18-21-24-28-31-35-42(45)48-38-41(50-44(47)37-33-26-10-8-6-2)39-49-43(46)36-32-29-25-22-19-16-17-20-23-27-30-34-40(3)4/h40-41H,5-39H2,1-4H3/t41-/m0/s1

> <INCHI_KEY>
YBLPSPLVEOAWSS-RWYGWLOXSA-N

> <FORMULA>
C44H84O6

> <MOLECULAR_WEIGHT>
709.15

> <EXACT_MASS>
708.626790425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
94.24509415727108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(hexadecanoyloxy)-2-(octanoyloxy)propyl 15-methylhexadecanoate

> <ALOGPS_LOGP>
10.12

> <JCHEM_LOGP>
15.654617460666667

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853666415

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
209.03090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(hexadecanoyloxy)-2-(octanoyloxy)propyl 15-methylhexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0103504
     RDKit          3D
TG(16:0/8:0/i-17:0)
134133  0  0  0  0  0  0  0  0999 V2000
   10.7609   -0.2716   -7.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246   -0.2406   -6.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2861   -0.7492   -5.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2149   -0.7085   -4.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7950   -1.2360   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.2591   -2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2202    0.0631   -1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078   -0.2009   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572    1.0988   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294    0.7937    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    2.0003    1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    2.9042    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    4.0822    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918    3.6783    2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541    4.8748    2.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    4.4781    3.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    5.1981    4.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    3.2496    3.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397    2.9443    4.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    1.6502    3.9193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9631    0.4574    4.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.3644    3.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    0.2805    1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    0.3026    1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206    0.1777    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    0.2835   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -0.5721   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -0.7386   -1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    0.4301   -2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    1.5201   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274    1.4984   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    0.4555   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472   -0.8299   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339   -1.8613    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0582   -3.1345   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389   -3.7204   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -5.0240   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867   -6.1309   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -7.3942   -1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -6.4977    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    1.5272    4.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843    1.5035    4.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897    1.5946    3.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4350    1.3823    5.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7786    1.4540    4.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689    2.7316    3.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4581    2.7828    3.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7720    1.7301    2.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8878    1.7622    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2976    0.6623    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2356    0.0966   -8.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6026    0.3992   -7.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0591   -1.3317   -8.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7031   -0.6480   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1288   -2.2908   -3.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7730    2.9692    2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032    3.2111    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4288    5.5585    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    2.9651    5.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    3.7624    4.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421    1.6949    2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -0.5009    3.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    0.4278    5.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3568    0.3657    5.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5247    1.3984    5.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0226    0.5472    4.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3756    2.9596    3.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9420    3.5584    4.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6164    3.7844    2.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1719    2.6637    4.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8473    1.6285    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4035    0.4592    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1533    0.9364   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7484   -0.2701    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 07-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1-hexadecanoyl-2-octanoyl-3-15-methylhexadecanoyl-
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-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      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      23.740 -10.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      40.541 -17.415   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.357 -13.133   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.357 -11.593   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   34                                                       
CONECT    6    2   25                                                       
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   24                                                       
CONECT   24   23                                                            
CONECT   25    6   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34    5   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

COMPND    HMDB0103504
HETATM    1  C1  UNL     1      10.761  -0.272  -7.969  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.725  -0.241  -6.880  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.286  -0.749  -5.548  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.215  -0.708  -4.479  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.795  -1.236  -3.191  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.795  -1.259  -2.076  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.220   0.063  -1.690  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.208  -0.201  -0.599  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.557   1.099  -0.094  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.529   0.794   0.940  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.884   2.000   1.508  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.199   2.904   0.539  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.517   4.082   1.199  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.392   3.678   2.108  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.754   4.875   2.785  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.610   4.478   3.626  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.169   5.198   4.553  1.00  0.00           O  
HETATM   18  O2  UNL     1      -0.051   3.250   3.408  1.00  0.00           O  
HETATM   19  C17 UNL     1      -1.140   2.944   4.238  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.851   1.650   3.919  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.963   0.457   4.091  1.00  0.00           C  
HETATM   22  O3  UNL     1       0.156   0.364   3.289  1.00  0.00           O  
HETATM   23  C20 UNL     1       0.098   0.281   1.872  1.00  0.00           C  
HETATM   24  O4  UNL     1      -1.017   0.303   1.372  1.00  0.00           O  
HETATM   25  C21 UNL     1       1.321   0.178   1.111  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.381   0.283  -0.341  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.764  -0.572  -1.303  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.643  -0.739  -1.672  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.351   0.430  -2.254  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.895   1.520  -1.471  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.227   1.498  -0.874  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.848   0.455  -0.067  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.147  -0.830  -0.819  1.00  0.00           C  
HETATM   34  C30 UNL     1      -4.734  -1.861   0.122  1.00  0.00           C  
HETATM   35  C31 UNL     1      -5.058  -3.134  -0.583  1.00  0.00           C  
HETATM   36  C32 UNL     1      -3.839  -3.720  -1.205  1.00  0.00           C  
HETATM   37  C33 UNL     1      -4.077  -5.024  -1.931  1.00  0.00           C  
HETATM   38  C34 UNL     1      -4.587  -6.131  -1.052  1.00  0.00           C  
HETATM   39  C35 UNL     1      -4.788  -7.394  -1.894  1.00  0.00           C  
HETATM   40  C36 UNL     1      -3.625  -6.498   0.039  1.00  0.00           C  
HETATM   41  O5  UNL     1      -2.977   1.527   4.807  1.00  0.00           O  
HETATM   42  C37 UNL     1      -4.284   1.504   4.388  1.00  0.00           C  
HETATM   43  O6  UNL     1      -4.490   1.595   3.130  1.00  0.00           O  
HETATM   44  C38 UNL     1      -5.435   1.382   5.275  1.00  0.00           C  
HETATM   45  C39 UNL     1      -6.779   1.454   4.652  1.00  0.00           C  
HETATM   46  C40 UNL     1      -7.069   2.732   3.937  1.00  0.00           C  
HETATM   47  C41 UNL     1      -8.458   2.783   3.358  1.00  0.00           C  
HETATM   48  C42 UNL     1      -8.772   1.730   2.358  1.00  0.00           C  
HETATM   49  C43 UNL     1      -7.888   1.762   1.146  1.00  0.00           C  
HETATM   50  C44 UNL     1      -8.298   0.662   0.189  1.00  0.00           C  
HETATM   51  H1  UNL     1      10.236   0.097  -8.899  1.00  0.00           H  
HETATM   52  H2  UNL     1      11.603   0.399  -7.808  1.00  0.00           H  
HETATM   53  H3  UNL     1      11.059  -1.332  -8.216  1.00  0.00           H  
HETATM   54  H4  UNL     1       9.403   0.802  -6.728  1.00  0.00           H  
HETATM   55  H5  UNL     1       8.827  -0.840  -7.138  1.00  0.00           H  
HETATM   56  H6  UNL     1      11.208  -0.215  -5.269  1.00  0.00           H  
HETATM   57  H7  UNL     1      10.579  -1.818  -5.740  1.00  0.00           H  
HETATM   58  H8  UNL     1       8.356  -1.284  -4.845  1.00  0.00           H  
HETATM   59  H9  UNL     1       8.966   0.386  -4.339  1.00  0.00           H  
HETATM   60  H10 UNL     1      10.703  -0.648  -2.961  1.00  0.00           H  
HETATM   61  H11 UNL     1      10.129  -2.291  -3.345  1.00  0.00           H  
HETATM   62  H12 UNL     1       8.006  -2.002  -2.254  1.00  0.00           H  
HETATM   63  H13 UNL     1       9.355  -1.625  -1.162  1.00  0.00           H  
HETATM   64  H14 UNL     1       9.007   0.725  -1.224  1.00  0.00           H  
HETATM   65  H15 UNL     1       7.671   0.573  -2.510  1.00  0.00           H  
HETATM   66  H16 UNL     1       6.353  -0.803  -1.011  1.00  0.00           H  
HETATM   67  H17 UNL     1       7.622  -0.798   0.241  1.00  0.00           H  
HETATM   68  H18 UNL     1       6.071   1.570  -0.982  1.00  0.00           H  
HETATM   69  H19 UNL     1       7.357   1.705   0.341  1.00  0.00           H  
HETATM   70  H20 UNL     1       6.084   0.298   1.793  1.00  0.00           H  
HETATM   71  H21 UNL     1       4.805   0.010   0.613  1.00  0.00           H  
HETATM   72  H22 UNL     1       5.694   2.612   1.984  1.00  0.00           H  
HETATM   73  H23 UNL     1       4.153   1.713   2.304  1.00  0.00           H  
HETATM   74  H24 UNL     1       3.425   2.408  -0.093  1.00  0.00           H  
HETATM   75  H25 UNL     1       4.933   3.336  -0.203  1.00  0.00           H  
HETATM   76  H26 UNL     1       3.030   4.646   0.348  1.00  0.00           H  
HETATM   77  H27 UNL     1       4.245   4.779   1.671  1.00  0.00           H  
HETATM   78  H28 UNL     1       2.773   2.969   2.858  1.00  0.00           H  
HETATM   79  H29 UNL     1       1.603   3.211   1.469  1.00  0.00           H  
HETATM   80  H30 UNL     1       2.546   5.413   3.352  1.00  0.00           H  
HETATM   81  H31 UNL     1       1.429   5.558   1.964  1.00  0.00           H  
HETATM   82  H32 UNL     1      -0.827   2.965   5.324  1.00  0.00           H  
HETATM   83  H33 UNL     1      -1.892   3.762   4.159  1.00  0.00           H  
HETATM   84  H34 UNL     1      -2.242   1.695   2.900  1.00  0.00           H  
HETATM   85  H35 UNL     1      -1.552  -0.501   3.918  1.00  0.00           H  
HETATM   86  H36 UNL     1      -0.580   0.428   5.164  1.00  0.00           H  
HETATM   87  H37 UNL     1       2.055   0.902   1.620  1.00  0.00           H  
HETATM   88  H38 UNL     1       1.768  -0.863   1.382  1.00  0.00           H  
HETATM   89  H39 UNL     1       2.534   0.237  -0.579  1.00  0.00           H  
HETATM   90  H40 UNL     1       1.154   1.410  -0.563  1.00  0.00           H  
HETATM   91  H41 UNL     1       1.095  -1.669  -0.974  1.00  0.00           H  
HETATM   92  H42 UNL     1       1.389  -0.571  -2.308  1.00  0.00           H  
HETATM   93  H43 UNL     1      -1.162  -1.235  -0.817  1.00  0.00           H  
HETATM   94  H44 UNL     1      -0.682  -1.541  -2.493  1.00  0.00           H  
HETATM   95  H45 UNL     1      -0.595   0.879  -3.016  1.00  0.00           H  
HETATM   96  H46 UNL     1      -2.152   0.086  -2.987  1.00  0.00           H  
HETATM   97  H47 UNL     1      -1.157   1.941  -0.714  1.00  0.00           H  
HETATM   98  H48 UNL     1      -1.925   2.437  -2.203  1.00  0.00           H  
HETATM   99  H49 UNL     1      -4.006   1.795  -1.705  1.00  0.00           H  
HETATM  100  H50 UNL     1      -3.338   2.484  -0.239  1.00  0.00           H  
HETATM  101  H51 UNL     1      -3.486   0.266   0.947  1.00  0.00           H  
HETATM  102  H52 UNL     1      -4.950   0.812   0.186  1.00  0.00           H  
HETATM  103  H53 UNL     1      -5.016  -0.610  -1.544  1.00  0.00           H  
HETATM  104  H54 UNL     1      -3.334  -1.132  -1.423  1.00  0.00           H  
HETATM  105  H55 UNL     1      -5.665  -1.438   0.522  1.00  0.00           H  
HETATM  106  H56 UNL     1      -4.062  -2.066   0.972  1.00  0.00           H  
HETATM  107  H57 UNL     1      -5.431  -3.852   0.188  1.00  0.00           H  
HETATM  108  H58 UNL     1      -5.901  -3.015  -1.304  1.00  0.00           H  
HETATM  109  H59 UNL     1      -3.061  -3.816  -0.421  1.00  0.00           H  
HETATM  110  H60 UNL     1      -3.438  -3.026  -1.975  1.00  0.00           H  
HETATM  111  H61 UNL     1      -3.197  -5.367  -2.493  1.00  0.00           H  
HETATM  112  H62 UNL     1      -4.866  -4.797  -2.706  1.00  0.00           H  
HETATM  113  H63 UNL     1      -5.552  -5.872  -0.615  1.00  0.00           H  
HETATM  114  H64 UNL     1      -5.741  -7.337  -2.442  1.00  0.00           H  
HETATM  115  H65 UNL     1      -4.681  -8.305  -1.294  1.00  0.00           H  
HETATM  116  H66 UNL     1      -3.943  -7.380  -2.638  1.00  0.00           H  
HETATM  117  H67 UNL     1      -3.985  -7.461   0.485  1.00  0.00           H  
HETATM  118  H68 UNL     1      -2.602  -6.725  -0.359  1.00  0.00           H  
HETATM  119  H69 UNL     1      -3.614  -5.772   0.866  1.00  0.00           H  
HETATM  120  H70 UNL     1      -5.400   2.091   6.134  1.00  0.00           H  
HETATM  121  H71 UNL     1      -5.357   0.366   5.763  1.00  0.00           H  
HETATM  122  H72 UNL     1      -7.525   1.398   5.500  1.00  0.00           H  
HETATM  123  H73 UNL     1      -7.023   0.547   4.039  1.00  0.00           H  
HETATM  124  H74 UNL     1      -6.376   2.960   3.117  1.00  0.00           H  
HETATM  125  H75 UNL     1      -6.942   3.558   4.683  1.00  0.00           H  
HETATM  126  H76 UNL     1      -8.616   3.784   2.886  1.00  0.00           H  
HETATM  127  H77 UNL     1      -9.172   2.664   4.220  1.00  0.00           H  
HETATM  128  H78 UNL     1      -9.822   1.877   2.023  1.00  0.00           H  
HETATM  129  H79 UNL     1      -8.743   0.702   2.794  1.00  0.00           H  
HETATM  130  H80 UNL     1      -7.948   2.721   0.615  1.00  0.00           H  
HETATM  131  H81 UNL     1      -6.847   1.628   1.485  1.00  0.00           H  
HETATM  132  H82 UNL     1      -9.404   0.459   0.296  1.00  0.00           H  
HETATM  133  H83 UNL     1      -8.153   0.936  -0.875  1.00  0.00           H  
HETATM  134  H84 UNL     1      -7.748  -0.270   0.371  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6   60   61
CONECT    6    7   62   63
CONECT    7    8   64   65
CONECT    8    9   66   67
CONECT    9   10   68   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   82   83
CONECT   20   21   41   84
CONECT   21   22   85   86
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   87   88
CONECT   26   27   89   90
CONECT   27   28   91   92
CONECT   28   29   93   94
CONECT   29   30   95   96
CONECT   30   31   97   98
CONECT   31   32   99  100
CONECT   32   33  101  102
CONECT   33   34  103  104
CONECT   34   35  105  106
CONECT   35   36  107  108
CONECT   36   37  109  110
CONECT   37   38  111  112
CONECT   38   39   40  113
CONECT   39  114  115  116
CONECT   40  117  118  119
CONECT   41   42
CONECT   42   43   43   44
CONECT   44   45  120  121
CONECT   45   46  122  123
CONECT   46   47  124  125
CONECT   47   48  126  127
CONECT   48   49  128  129
CONECT   49   50  130  131
CONECT   50  132  133  134
END

HMDB0103504
     RDKit          3D
TG(16:0/8:0/i-17:0)
134133  0  0  0  0  0  0  0  0999 V2000
   10.7609   -0.2716   -7.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246   -0.2406   -6.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2861   -0.7492   -5.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2149   -0.7085   -4.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7950   -1.2360   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.2591   -2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2202    0.0631   -1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078   -0.2009   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572    1.0988   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294    0.7937    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    2.0003    1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    2.9042    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    4.0822    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918    3.6783    2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541    4.8748    2.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    4.4781    3.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    5.1981    4.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    3.2496    3.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397    2.9443    4.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    1.6502    3.9193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9631    0.4574    4.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.3644    3.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    0.2805    1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    0.3026    1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206    0.1777    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    0.2835   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -0.5721   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -0.7386   -1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    0.4301   -2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    1.5201   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274    1.4984   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    0.4555   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472   -0.8299   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339   -1.8613    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0582   -3.1345   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389   -3.7204   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -5.0240   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867   -6.1309   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -7.3942   -1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -6.4977    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    1.5272    4.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843    1.5035    4.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897    1.5946    3.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4350    1.3823    5.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7786    1.4540    4.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689    2.7316    3.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4581    2.7828    3.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7720    1.7301    2.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8878    1.7622    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2976    0.6623    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2356    0.0966   -8.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6026    0.3992   -7.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0591   -1.3317   -8.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4031    0.8020   -6.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8269   -0.8397   -7.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2082   -0.2151   -5.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5792   -1.8177   -5.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561   -1.2845   -4.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    0.3861   -4.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7031   -0.6480   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1288   -2.2908   -3.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062   -2.0018   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-hexadecanoyl-2-capryloyl-3-isoheptadecanoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(16:0/8:0/i-17:0)	Lipid Annotator, HMDB
TAG(16:0/8:0/i-17:0)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
TG(16:0/8:0/i-17:0)	Lipid Annotator
TAG(41:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
1-palmitoyl-2-octanoyl-3-isoheptadecanoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(41:0)	Lipid Annotator, HMDB
TG(41:0)	Lipid Annotator, HMDB

Chemical Formula

C₄₄H₈₄O₆

Average Molecular Weight

709.15

Monoisotopic Molecular Weight

708.626790425

IUPAC Name

(2S)-3-(hexadecanoyloxy)-2-(octanoyloxy)propyl 15-methylhexadecanoate

Traditional Name

(2S)-3-(hexadecanoyloxy)-2-(octanoyloxy)propyl 15-methylhexadecanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC

InChI Identifier

InChI=1S/C44H84O6/c1-5-7-9-11-12-13-14-15-18-21-24-28-31-35-42(45)48-38-41(50-44(47)37-33-26-10-8-6-2)39-49-43(46)36-32-29-25-22-19-16-17-20-23-27-30-34-40(3)4/h40-41H,5-39H2,1-4H3/t41-/m0/s1

InChI Key

YBLPSPLVEOAWSS-RWYGWLOXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Circulatory system disorder

Cardiac disorder

Cardiovascular disease (PMID: 21968696)

Digestive system disorder

Gastrointestinal disorder

Pancreatitis (PMID: 30083325)

Cancer

Cancer (HMDB: HMDB0103504)

Adipose Tissue (PMID: 3812339)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21968696)

Biofluid or Excreta

Blood (HMDB: HMDB0103504)

Tissue substructure

Adipose tissue (HMDB: HMDB0103504)

Cell

All cells and tissues (PMID: 3812339)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0103504)

Source

Endogenous

Endogenous (HMDB: HMDB0103504)

Animal

Animal (HMDB: HMDB0103504)

Exogenous

Food

Food (HMDB: HMDB0103504)

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: HMDB0103504)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0103504)

Cellular process

Cell signaling (HMDB: HMDB0103504)

Multicellular process

Inflammatory response (HMDB: HMDB0103504)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0103504)

Role

Biological role

Nutrient

Nutrient (PMID: 121689)

Storage

Fat storage (PMID: 3812339)

Energy source (HMDB: HMDB0103504)

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	10.12	ALOGPS
logP	15.65	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	209.03 m³·mol⁻¹	ChemAxon
Polarizability	94.25 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]+	275.102	31661259
DarkChem	[M-H]-	262.328	31661259
DeepCCS	[M+H]+	282.226	30932474
DeepCCS	[M-H]-	279.868	30932474
DeepCCS	[M-2H]-	312.754	30932474
DeepCCS	[M+Na]+	288.319	30932474
AllCCS	[M+H]+	290.0	32859911
AllCCS	[M+H-H2O]+	289.9	32859911
AllCCS	[M+NH4]+	290.1	32859911
AllCCS	[M+Na]+	290.1	32859911
AllCCS	[M-H]-	268.2	32859911
AllCCS	[M+Na-2H]-	273.9	32859911
AllCCS	[M+HCOO]-	280.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
TG(16:0/8:0/i-17:0)	[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC	4905.6	Standard polar	33892256
TG(16:0/8:0/i-17:0)	[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC	4394.0	Standard non polar	33892256
TG(16:0/8:0/i-17:0)	[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC	4825.8	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 - TG(16:0/8:0/i-17:0) 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 - TG(16:0/8:0/i-17:0) 10V, Positive-QTOF	splash10-004i-0000000900-4b1418c1e9d97e430859	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(16:0/8:0/i-17:0) 20V, Positive-QTOF	splash10-004i-0000000900-4b1418c1e9d97e430859	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(16:0/8:0/i-17:0) 40V, Positive-QTOF	splash10-10kr-0000940300-5203a6a09242d4996777	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(16:0/8:0/i-17:0) 10V, Positive-QTOF	splash10-001i-0000000900-64b3b811c7fc9955909e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(16:0/8:0/i-17:0) 20V, Positive-QTOF	splash10-001i-0000000900-64b3b811c7fc9955909e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(16:0/8:0/i-17:0) 40V, Positive-QTOF	splash10-001i-0000000900-64b3b811c7fc9955909e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(16:0/8:0/i-17:0) 10V, Positive-QTOF	splash10-0a4i-7330241900-022090b35126377fb68c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(16:0/8:0/i-17:0) 20V, Positive-QTOF	splash10-0adl-9200011000-387eee8c48dbf8c00396	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(16:0/8:0/i-17:0) 40V, Positive-QTOF	splash10-0a6u-9634000000-5f76579a0b6ac8e3f1ea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(16:0/8:0/i-17:0) 10V, Positive-QTOF	splash10-004i-0000000900-e6897a9b687f0c90fc34	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(16:0/8:0/i-17:0) 20V, Positive-QTOF	splash10-004i-0000000900-e6897a9b687f0c90fc34	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(16:0/8:0/i-17:0) 40V, Positive-QTOF	splash10-100i-0010940300-a78e20b7ce5ca1db98bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(16:0/8:0/i-17:0) 10V, Positive-QTOF	splash10-014i-0000000900-8e166db45d26b6edb44f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(16:0/8:0/i-17:0) 20V, Positive-QTOF	splash10-014i-0000000900-8e166db45d26b6edb44f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(16:0/8:0/i-17:0) 40V, Positive-QTOF	splash10-0br0-0090990900-e407d033e93b5c8532d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(16:0/8:0/i-17:0) 10V, Negative-QTOF	splash10-0a4i-0391460800-afb72099ec189c09e69a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(16:0/8:0/i-17:0) 20V, Negative-QTOF	splash10-05vp-0970100000-47857bab8b9ca4ef5d84	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(16:0/8:0/i-17:0) 40V, Negative-QTOF	splash10-0aor-1491000000-94ec5e8ba290ef1f676f	2021-09-24	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

FDB075328

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

131811654

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.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

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

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Pancreatic triacylglycerol lipase

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

Enzyme Details

2. Hepatic triacylglycerol lipase

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

Enzyme Details

3. Lysosomal acid lipase/cholesteryl ester hydrolase

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

Enzyme Details

4. Inactive pancreatic lipase-related protein 1

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

Enzyme Details

5. Patatin-like phospholipase domain-containing protein 3

General function:: Involved in metabolic process
Specific function:: Multifunctional enzyme which has both triacylglycerol lipase and acylglycerol O-acyltransferase activities.
Gene Name:: PNPLA3
Uniprot ID:: Q9NST1
Molecular weight:: 52864.64

Enzyme Details

6. Gastric triacylglycerol lipase

General function:: Involved in lipid metabolic process
Specific function:: Not Available
Gene Name:: LIPF
Uniprot ID:: P07098
Molecular weight:: 45237.375

Enzyme Details

7. Endothelial lipase

General function:: Involved in catalytic activity
Specific function:: Has phospholipase and triglyceride lipase activities. Hydrolyzes high density lipoproteins (HDL) more efficiently than other lipoproteins. Binds heparin.
Gene Name:: LIPG
Uniprot ID:: Q9Y5X9
Molecular weight:: 56794.275

Enzyme Details

8. Bile salt-activated lipase

General function:: Lipid transport and metabolism
Specific function:: Catalyzes fat and vitamin absorption. Acts in concert with pancreatic lipase and colipase for the complete digestion of dietary triglycerides.
Gene Name:: CEL
Uniprot ID:: P19835
Molecular weight:: 79666.385

Enzyme Details

9. Diacylglycerol O-acyltransferase 1

General function:: Involved in diacylglycerol O-acyltransferase activity
Specific function:: Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. In liver, plays a role in esterifying exogenous fatty acids to glycerol. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders.
Gene Name:: DGAT1
Uniprot ID:: O75907
Molecular weight:: 55277.735

Enzyme Details

10. Pancreatic lipase-related protein 2

General function:: Involved in catalytic activity
Specific function:: Lipase with broad substrate specificity. Can hydrolyze both phospholipids and galactolipids. Acts preferentially on monoglycerides, phospholipids and galactolipids. Contributes to milk fat hydrolysis.
Gene Name:: PNLIPRP2
Uniprot ID:: P54317
Molecular weight:: 52077.475

Transporters

Enzyme Details

1. Microsomal triglyceride transfer protein large subunit

General function:: Involved in lipid transporter activity
Specific function:: Catalyzes the transport of triglyceride, cholesteryl ester, and phospholipid between phospholipid surfaces. Required for the secretion of plasma lipoproteins that contain apolipoprotein B
Gene Name:: MTTP
Uniprot ID:: P55157
Molecular weight:: 99350.3

Enzyme Details

2. Cholesteryl ester transfer protein

General function:: Involved in lipid binding
Specific function:: Involved in the transfer of insoluble cholesteryl esters in the reverse transport of cholesterol
Gene Name:: CETP
Uniprot ID:: P11597
Molecular weight:: 54755.7

Enzyme Details

3. Apolipoprotein C-III precursor

General function:: Not Available
Specific function:: Inhibits lipoprotein lipase and hepatic lipase and decreases the uptake of lymph chylomicrons by hepatic cells. This suggests that it delays the catabolism of triglyceride-rich particles
Gene Name:: APOC3
Uniprot ID:: P02656
Molecular weight:: 10852.0

Enzyme Details

4. Apolipoprotein A-IV precursor

General function:: Replication, recombination and repair
Specific function:: May have a role in chylomicrons and VLDL secretion and catabolism. Required for efficient activation of lipoprotein lipase by ApoC-II; potent activator of LCAT. Apoa-IV is a major component of HDL and chylomicrons
Gene Name:: APOA4
Uniprot ID:: P06727
Molecular weight:: 45400.0

Enzyme Details

5. Platelet glycoprotein 4

General function:: Not Available
Specific function:: Seems to have numerous potential physiological functions. Binds to collagen, thrombospondin, anionic phospholipids and oxidized LDL. May function as a cell adhesion molecule. Directly mediates cytoadherence of Plasmodium falciparum parasitized erythrocytes. Binds long chain fatty acids and may function in the transport and/or as a regulator of fatty acid transport
Gene Name:: CD36
Uniprot ID:: P16671
Molecular weight:: 53054.0

Enzyme Details

6. Long-chain fatty acid transport protein 1

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

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

Show all enzymes and transporters

Showing metabocard for TG(16:0/8:0/i-17:0) (HMDB0103504)

MOL for HMDB0103504 (TG(16:0/8:0/i-17:0))

3D MOL for HMDB0103504 (TG(16:0/8:0/i-17:0))

3D SDF for HMDB0103504 (TG(16:0/8:0/i-17:0))

3D-SDF for HMDB0103504 (TG(16:0/8:0/i-17:0))

PDB for HMDB0103504 (TG(16:0/8:0/i-17:0))

3D PDB for HMDB0103504 (TG(16:0/8:0/i-17:0))

SMILES for HMDB0103504 (TG(16:0/8:0/i-17:0))

INCHI for HMDB0103504 (TG(16:0/8:0/i-17:0))

Structure for HMDB0103504 (TG(16:0/8:0/i-17:0))

3D Structure for HMDB0103504 (TG(16:0/8:0/i-17:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Transporters