MiMeDB: Showing metabocard for TG(16:0/18:1(9Z)/20:0) (MMDBc0033353)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:45:08 UTC

Update Date

2024-04-30 20:05:34 UTC

Metabolite ID

MMDBc0033353

Metabolite Identification

Common Name

TG(16:0/18:1(9Z)/20:0)

Description

TG(16:0/18:1(9Z)/20:0) is a monoarachidic 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(16:0/18:1(9Z)/20:0), in particular, consists of one chain of palmitic acid at the C-1 position, one chain of oleic acid at the C-2 position and one chain of arachidic 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


  Mrv1652303302021262D          

 63 62  0  0  1  0            999 V2000
   18.5856   -9.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3000  -11.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7290   -9.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8712   -8.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0147  -12.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4435  -10.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4409   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7264   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1555   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0120   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2975   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8699   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5831   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5843   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8685   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2988   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1542   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0134   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4422  -16.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4422  -16.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7277  -17.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1566  -15.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7277  -18.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1566  -14.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4396   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7277   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0134  -18.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8712  -14.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0134  -19.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8712  -13.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4422   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2988  -19.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5856  -13.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1566   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2988  -20.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5856  -12.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8712   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3014   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5843  -21.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0157   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5869   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0147   -9.9412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3000  -12.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7303   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8724   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5882   -7.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3026   -7.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3000   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0147  -10.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5882   -8.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3026   -6.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4447   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1579   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8737   -8.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0170   -5.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1592   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4435   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8737   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0170   -4.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7315   -4.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  1 51  1  0  0  0  0
  2 46  1  0  0  0  0
  2 52  1  0  0  0  0
 45  3  1  6  0  0  0
  3 60  1  0  0  0  0
  4 40  2  0  0  0  0
  5 46  2  0  0  0  0
  6 60  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 42  1  0  0  0  0
 38 46  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 45 51  1  0  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 48 56  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 53 57  1  0  0  0  0
 54 58  1  0  0  0  0
 55 59  1  0  0  0  0
 56 60  1  0  0  0  0
 57 61  1  0  0  0  0
 58 62  1  0  0  0  0
 59 61  2  0  0  0  0
 62 63  1  0  0  0  0
M  END


  Mrv1652303302021262D          

 63 62  0  0  1  0            999 V2000
   18.5856   -9.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3000  -11.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7290   -9.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8712   -8.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0147  -12.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4435  -10.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4409   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7264   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1555   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0120   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2975   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8699   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5831   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5843   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8685   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2988   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1542   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0134   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4422  -16.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4422  -16.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7277  -17.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1566  -15.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7277  -18.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1566  -14.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4396   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7277   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0134  -18.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8712  -14.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0134  -19.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8712  -13.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4422   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2988  -19.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5856  -13.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1566   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2988  -20.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5856  -12.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8712   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3014   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5843  -21.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0157   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5869   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0147   -9.9412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3000  -12.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7303   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8724   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5882   -7.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3026   -7.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3000   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0147  -10.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5882   -8.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3026   -6.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4447   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1579   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8737   -8.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0170   -5.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1592   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4435   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8737   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0170   -4.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7315   -4.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  1 51  1  0  0  0  0
  2 46  1  0  0  0  0
  2 52  1  0  0  0  0
 45  3  1  6  0  0  0
  3 60  1  0  0  0  0
  4 40  2  0  0  0  0
  5 46  2  0  0  0  0
  6 60  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 42  1  0  0  0  0
 38 46  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 45 51  1  0  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 48 56  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 53 57  1  0  0  0  0
 54 58  1  0  0  0  0
 55 59  1  0  0  0  0
 56 60  1  0  0  0  0
 57 61  1  0  0  0  0
 58 62  1  0  0  0  0
 59 61  2  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033353

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h26,29,54H,4-25,27-28,30-53H2,1-3H3/b29-26-/t54-/m1/s1

> <INCHI_KEY>
YWKYRFUPKVVPAH-CZTCNMGMSA-N

> <FORMULA>
C57H108O6

> <MOLECULAR_WEIGHT>
889.4638

> <EXACT_MASS>
888.814591188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
120.77723684691671

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl icosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  O   UNK     0      34.693 -18.557   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      36.027 -20.867   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      38.694 -17.787   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      33.360 -16.247   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      37.361 -23.177   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      40.028 -20.097   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      21.356 -18.557   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.023 -17.787   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.690 -17.787   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.689 -18.557   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.355 -17.787   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.024 -18.557   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.022 -18.557   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.357 -17.787   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.688 -17.787   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.691 -18.557   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.355 -18.557   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.025 -17.787   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.692 -31.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.692 -30.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.358 -32.417   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.026 -29.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.358 -33.957   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.026 -27.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.021 -17.787   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.358 -18.557   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.025 -34.727   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.360 -27.027   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.025 -36.267   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.360 -25.487   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.687 -18.557   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.692 -17.787   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.691 -37.037   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.693 -24.717   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.353 -17.787   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.026 -18.557   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.691 -38.577   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.693 -23.177   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.020 -18.557   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.360 -17.787   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      45.363 -18.557   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.357 -39.347   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      46.696 -17.787   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      44.029 -17.787   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.361 -18.557   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.027 -22.407   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      48.030 -18.557   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      42.695 -18.557   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      53.365 -13.937   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      54.698 -13.167   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      36.027 -17.787   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.361 -20.097   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      53.365 -15.477   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      54.698 -11.627   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      49.363 -17.787   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      41.361 -17.787   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      52.031 -16.247   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      56.032 -10.857   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      50.697 -18.557   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      40.028 -18.557   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      52.031 -17.787   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      56.032  -9.317   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      57.365  -8.547   0.000  0.00  0.00           C+0
CONECT    1   40   51                                                       
CONECT    2   46   52                                                       
CONECT    3   45   60                                                       
CONECT    4   40                                                            
CONECT    5   46                                                            
CONECT    6   60                                                            
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   12                                                       
CONECT   10    8   11                                                       
CONECT   11   10   13                                                       
CONECT   12    9   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   25                                                       
CONECT   18   16   26                                                       
CONECT   19   20   21                                                       
CONECT   20   19   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   27                                                       
CONECT   24   22   28                                                       
CONECT   25   17   31                                                       
CONECT   26   18   32                                                       
CONECT   27   23   29                                                       
CONECT   28   24   30                                                       
CONECT   29   27   33                                                       
CONECT   30   28   34                                                       
CONECT   31   25   35                                                       
CONECT   32   26   36                                                       
CONECT   33   29   37                                                       
CONECT   34   30   38                                                       
CONECT   35   31   39                                                       
CONECT   36   32   40                                                       
CONECT   37   33   42                                                       
CONECT   38   34   46                                                       
CONECT   39   35                                                            
CONECT   40    1    4   36                                                  
CONECT   41   43   44                                                       
CONECT   42   37                                                            
CONECT   43   41   47                                                       
CONECT   44   41   48                                                       
CONECT   45    3   51   52                                                  
CONECT   46    2    5   38                                                  
CONECT   47   43   55                                                       
CONECT   48   44   56                                                       
CONECT   49   50   53                                                       
CONECT   50   49   54                                                       
CONECT   51    1   45                                                       
CONECT   52    2   45                                                       
CONECT   53   49   57                                                       
CONECT   54   50   58                                                       
CONECT   55   47   59                                                       
CONECT   56   48   60                                                       
CONECT   57   53   61                                                       
CONECT   58   54   62                                                       
CONECT   59   55   61                                                       
CONECT   60    3    6   56                                                  
CONECT   61   57   59                                                       
CONECT   62   58   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END

Synonyms

Value	Source
1-arachidoyl-2-oleoyl-3-palmitoyl-glycerol	SMPDB
TG(20:0/18:1/16:0)	SMPDB
TG(20:0/18:1n9/16:0)	SMPDB
TG(20:0/18:1w9/16:0)	SMPDB
TG(54:1)	SMPDB, HMDB
Tag(20:0/18:1(9Z)/16:0)	SMPDB
Tag(20:0/18:1/16:0)	SMPDB
Tag(20:0/18:1n9/16:0)	SMPDB
Tag(20:0/18:1w9/16:0)	SMPDB
Tag(54:1)	SMPDB, HMDB
Triacylglycerol(20:0/18:1(9Z)/16:0)	SMPDB
Triacylglycerol(20:0/18:1/16:0)	SMPDB
Triacylglycerol(20:0/18:1n9/16:0)	SMPDB
Triacylglycerol(20:0/18:1w9/16:0)	SMPDB
Triacylglycerol(54:1)	SMPDB
Triacylglycerol	SMPDB, HMDB
Triglyceride	SMPDB, HMDB
TG(20:0/18:1(9Z)/16:0)	SMPDB
1-Palmitoyl-2-oleoyl-3-arachidonyl-glycerol	HMDB
TAG(16:0/18:1/20:0)	HMDB
TAG(16:0/18:1n9/20:0)	HMDB
TAG(16:0/18:1W9/20:0)	HMDB
TG(16:0/18:1/20:0)	HMDB
TG(16:0/18:1n9/20:0)	HMDB
TG(16:0/18:1W9/20:0)	HMDB
Tracylglycerol(16:0/18:1/20:0)	HMDB
Tracylglycerol(16:0/18:1n9/20:0)	HMDB
Tracylglycerol(16:0/18:1W9/20:0)	HMDB
Tracylglycerol(54:1)	HMDB

Molecular Formula

C₅₇H₁₀₈O₆

Average Mass

889.4638

Monoisotopic Mass

888.814591188

IUPAC Name

(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl icosanoate

Traditional Name

(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl icosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h26,29,54H,4-25,27-28,30-53H2,1-3H3/b29-26-/t54-/m1/s1

InChI Key

YWKYRFUPKVVPAH-CZTCNMGMSA-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 (LMGL03010201 )

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	120.78 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	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2020-06-30	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

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

FDB094730

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

9544166

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(16:0/18:1(9Z)/20:0) (MMDBc0033353)

MOL for #<Metabolite:0x00007fdb0eb761f0>

3D MOL for #<Metabolite:0x00007fdb0eb761f0>

3D SDF for #<Metabolite:0x00007fdb0eb761f0>

3D-SDF for #<Metabolite:0x00007fdb0eb761f0>

PDB for #<Metabolite:0x00007fdb0eb761f0>

3D PDB for #<Metabolite:0x00007fdb0eb761f0>

SMILES for #<Metabolite:0x00007fdb0eb761f0>

INCHI for #<Metabolite:0x00007fdb0eb761f0>

Structure for #<Metabolite:0x00007fdb0eb761f0>

3D Structure for #<Metabolite:0x00007fdb0eb761f0>