MiMeDB: Showing metabocard for TG(16:0/16:1(9Z)/22:0) (MMDBc0033348)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:44:56 UTC

Update Date

2022-12-15 22:51:55 UTC

Metabolite ID

MMDBc0033348

Metabolite Identification

Common Name

TG(16:0/16:1(9Z)/22:0)

Description

TG(16:0/16:1(9Z)/22:0) is a monobehenic acid triglyceride. Triglycerides (TGs or TAGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid trimesters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(16:0/16:1(9Z)/22:0), in particular, consists of one chain of palmitic acid at the C-1 position, one chain of palmitoleic acid at the C-2 position and one chain of behenic acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. (www.cyberlipid.org, www.wikipedia.org)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223062D          

 63 62  0  0  1  0            999 V2000
   36.8960   14.7019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.1815   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4671   14.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7526   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7526   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0381   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3237   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6092   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8947   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1802   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4658   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7513   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0368   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3224   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6079   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8934   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1789   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4645   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0355   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6105   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3249   14.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8973   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6118   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3262   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0407   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7552   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4697   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1841   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8986   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6131   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3275   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.0420   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7565   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.4710   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.1854   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.8999   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6144   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3288   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0433   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8960   15.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6105   15.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3249   15.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6105   16.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3249   17.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3249   18.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   18.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   19.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539   19.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539   20.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   20.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   20.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   19.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   19.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   18.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539   18.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539   17.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   16.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 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
  1 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END


  Mrv0541 02241223062D          

 63 62  0  0  1  0            999 V2000
   36.8960   14.7019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.1815   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4671   14.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7526   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7526   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0381   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3237   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6092   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8947   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1802   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4658   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7513   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0368   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3224   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6079   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8934   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1789   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4645   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0355   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6105   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3249   14.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8973   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6118   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3262   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0407   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7552   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4697   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1841   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8986   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6131   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3275   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.0420   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7565   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.4710   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.1854   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.8999   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6144   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3288   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0433   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8960   15.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6105   15.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3249   15.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6105   16.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3249   17.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3249   18.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   18.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   19.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539   19.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539   20.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   20.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   20.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   19.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   19.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   18.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539   18.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539   17.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   16.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 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
  1 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033348

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h21,24,54H,4-20,22-23,25-53H2,1-3H3/b24-21-/t54-/m1/s1

> <INCHI_KEY>
AGLSUDWGYKMXMK-YWGGJCCTSA-N

> <FORMULA>
C57H108O6

> <MOLECULAR_WEIGHT>
889.4638

> <EXACT_MASS>
888.814591188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
120.9466078505907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl docosanoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
21.229638017666666

> <ALOGPS_LOGS>
-7.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366683

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
270.0129

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl docosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      68.873  27.444   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      67.539  26.674   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      66.205  27.444   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      64.872  26.674   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      64.872  25.134   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      63.538  27.444   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      62.204  26.674   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      60.871  27.444   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      59.537  26.674   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      58.203  27.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      56.869  26.674   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      55.536  27.444   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      54.202  26.674   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      52.868  27.444   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      51.535  26.674   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      50.201  27.444   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      48.867  26.674   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      47.534  27.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.200  26.674   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      44.866  27.444   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      70.206  26.674   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      71.540  27.444   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      72.874  26.674   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      72.874  25.134   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      74.207  27.444   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      75.541  26.674   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      76.875  27.444   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      78.208  26.674   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      79.542  27.444   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      80.876  26.674   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      82.209  27.444   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      83.543  26.674   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      84.877  27.444   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      86.210  26.674   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      87.544  27.444   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      88.878  26.674   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      90.211  27.444   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      91.545  26.674   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      92.879  27.444   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      94.213  26.674   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      95.546  27.444   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      96.880  26.674   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      98.214  27.444   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      99.547  26.674   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     100.881  27.444   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      68.873  28.984   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      70.206  29.754   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      71.540  28.984   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      70.206  31.294   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      71.540  32.064   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      71.540  33.604   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      72.874  34.374   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      72.874  35.914   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      74.207  36.684   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      74.207  38.224   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      75.541  38.994   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      76.875  38.224   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      76.875  36.684   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      75.541  35.914   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      75.541  34.374   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      74.207  33.604   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      74.207  32.064   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      72.874  31.294   0.000  0.00  0.00           C+0
CONECT    1    2   21   46                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   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    1   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   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                                                       
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                                                            
CONECT   46    1   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END

Synonyms

Not Available

Molecular Formula

C₅₇H₁₀₈O₆

Average Mass

889.4638

Monoisotopic Mass

888.814591188

IUPAC Name

(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl docosanoate

Traditional Name

(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl docosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h21,24,54H,4-20,22-23,25-53H2,1-3H3/b24-21-/t54-/m1/s1

InChI Key

AGLSUDWGYKMXMK-YWGGJCCTSA-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

Triacylglycerols (LMGL03010285 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	10.74	ALOGPS
logP	21.23	ChemAxon
logS	-7.9	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	55	ChemAxon
Refractivity	270.01 m³·mol⁻¹	ChemAxon
Polarizability	120.95 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9544249

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ejsing CS, Sampaio JL, Surendranath V, Duchoslav E, Ekroos K, Klemm RW, Simons K, Shevchenko A: Global analysis of the yeast lipidome by quantitative shotgun mass spectrometry. Proc Natl Acad Sci U S A. 2009 Feb 17;106(7):2136-41. doi: 10.1073/pnas.0811700106. Epub 2009 Jan 27. [PubMed:19174513 ]

Showing metabocard for TG(16:0/16:1(9Z)/22:0) (MMDBc0033348)

MOL for #<Metabolite:0x00005634bdbd6a58>

3D MOL for #<Metabolite:0x00005634bdbd6a58>

3D SDF for #<Metabolite:0x00005634bdbd6a58>

3D-SDF for #<Metabolite:0x00005634bdbd6a58>

PDB for #<Metabolite:0x00005634bdbd6a58>

3D PDB for #<Metabolite:0x00005634bdbd6a58>

SMILES for #<Metabolite:0x00005634bdbd6a58>

INCHI for #<Metabolite:0x00005634bdbd6a58>

Structure for #<Metabolite:0x00005634bdbd6a58>

3D Structure for #<Metabolite:0x00005634bdbd6a58>