MiMeDB: Showing metabocard for TG(16:0/18:0/18:1(9Z)) (MMDBc0033351)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:45:03 UTC

Update Date

2022-12-15 22:51:55 UTC

Metabolite ID

MMDBc0033351

Metabolite Identification

Common Name

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

Description

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


  Mrv1652303302020372D          

 61 60  0  0  1  0            999 V2000
   20.8378   23.9103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4498   23.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6253   23.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2372   22.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6738   21.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4127   22.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0247   21.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2002   21.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8122   20.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9876   20.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5996   20.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7751   20.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3871   19.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5626   19.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1746   18.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3500   18.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9620   17.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7495   17.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9250   17.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4013   24.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5768   24.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1402   25.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5283   26.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3157   25.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8792   25.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0547   25.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6182   26.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7936   26.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3571   27.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5326   27.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0961   27.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2716   27.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8836   27.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0590   27.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6710   26.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8465   26.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4585   25.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6340   25.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2459   24.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214   24.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6623   23.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0988   23.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7108   22.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9234   23.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3599   22.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1844   22.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6209   21.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4454   21.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8819   21.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7065   21.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1430   20.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9675   20.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4040   19.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2285   19.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6651   19.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4896   19.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9261   18.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7506   18.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1871   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0117   17.8898    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  2  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
  1 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 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
 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  1  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
M  END


  Mrv1652303302020372D          

 61 60  0  0  1  0            999 V2000
   20.8378   23.9103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4498   23.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6253   23.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2372   22.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6738   21.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4127   22.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0247   21.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2002   21.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8122   20.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9876   20.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5996   20.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7751   20.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3871   19.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5626   19.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1746   18.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3500   18.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9620   17.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7495   17.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9250   17.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4013   24.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5768   24.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1402   25.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5283   26.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3157   25.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8792   25.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0547   25.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6182   26.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7936   26.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3571   27.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5326   27.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0961   27.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2716   27.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8836   27.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0590   27.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6710   26.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8465   26.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4585   25.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6340   25.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2459   24.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214   24.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6623   23.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0988   23.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7108   22.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9234   23.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3599   22.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1844   22.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6209   21.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4454   21.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8819   21.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7065   21.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1430   20.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9675   20.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4040   19.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2285   19.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6651   19.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4896   19.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9261   18.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7506   18.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1871   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0117   17.8898    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  2  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
  1 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 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
 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  1  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
M  END
> <DATABASE_ID>
MMDBc0033351

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,52H,4-24,26,28-51H2,1-3H3/b27-25-/t52-/m1/s1

> <INCHI_KEY>
NPCZZYKITFKRQZ-FQUZZJBASA-N

> <FORMULA>
C55H104O6

> <MOLECULAR_WEIGHT>
861.4107

> <EXACT_MASS>
860.78329106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
116.7667066063074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.71

> <JCHEM_LOGP>
20.34050068766667

> <ALOGPS_LOGS>
-7.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
260.8109

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl (9Z)-octadec-9-enoate

> <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  C   UNK     0      38.897  44.633   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.173  43.273   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      36.634  43.221   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      35.909  41.862   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      36.724  40.555   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      34.370  41.810   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.646  40.451   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.107  40.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.383  39.039   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.844  38.987   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.119  37.628   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.580  37.576   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.856  36.217   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.317  36.165   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.593  34.805   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.053  34.753   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.329  33.394   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.790  33.342   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.066  31.983   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.527  31.931   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.082  45.939   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      36.543  45.887   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      35.728  47.194   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      36.453  48.553   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      34.189  47.142   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.375  48.448   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.835  48.396   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.021  49.703   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.481  49.651   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.667  50.957   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.128  50.905   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.313  52.212   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.774  52.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.049  50.801   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.510  50.748   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.786  49.389   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.247  49.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.523  47.978   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.983  47.926   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.259  46.567   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.720  46.514   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      40.436  44.685   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      41.251  43.378   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      40.527  42.019   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      42.790  43.430   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      43.605  42.124   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.144  42.176   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      45.959  40.869   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      47.498  40.921   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      48.313  39.615   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      49.852  39.667   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      50.667  38.360   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      52.206  38.412   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      53.021  37.105   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      54.560  37.158   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      55.375  35.851   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      56.914  35.903   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      57.729  34.596   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      59.268  34.649   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      60.083  33.342   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      61.622  33.394   0.000  0.00  0.00           C+0
CONECT    1    2   21   42                                                  
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                                                            
CONECT   42    1   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   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                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END

Synonyms

Value	Source
1-Hexadecanoyl-2-octadecanoyl-3-(9Z-octadecenoyl)-sn-glycerol	ChEBI
1-Palmitoyl-2-stearoyl-3-oleoyl-glycerol	ChEBI
1-Palmitoyl-2-stearoyl-3-oleoyl-sn-glycerol	ChEBI
TAG(16:0/18:0/18:1)	ChEBI
TAG(16:0/18:0/18:1n9)	ChEBI
TAG(16:0/18:0/18:1W9)	ChEBI
TAG(52:1)	ChEBI
TG(16:0/18:0/18:1(9Z))	ChEBI
TG(16:0/18:0/18:1(9Z))[iso6]	ChEBI
TG(16:0/18:0/18:1)	ChEBI
TG(16:0/18:0/18:1)[iso6]	ChEBI
TG(16:0/18:0/18:1n9)	ChEBI
TG(16:0/18:0/18:1W9)	ChEBI
TG(52:1)	ChEBI
Triacylglycerol(16:0/18:0/18:1)	ChEBI
Triacylglycerol(16:0/18:0/18:1n9)	ChEBI
Triacylglycerol(16:0/18:0/18:1W9)	ChEBI
Triacylglycerol(52:1)	ChEBI
1-oleoyl-2-stearoyl-3-palmitoyl-glycerol	SMPDB
TG(18:1/18:0/16:0)	SMPDB
TG(18:1n9/18:0/16:0)	SMPDB
TG(18:1w9/18:0/16:0)	SMPDB
TG(52:1)	SMPDB, ChEBI
Tag(18:1(9Z)/18:0/16:0)	SMPDB
Tag(18:1/18:0/16:0)	SMPDB
Tag(18:1n9/18:0/16:0)	SMPDB
Tag(18:1w9/18:0/16:0)	SMPDB
Tag(52:1)	SMPDB, ChEBI
Triacylglycerol(18:1(9Z)/18:0/16:0)	SMPDB
Triacylglycerol(18:1/18:0/16:0)	SMPDB
Triacylglycerol(18:1n9/18:0/16:0)	SMPDB
Triacylglycerol(18:1w9/18:0/16:0)	SMPDB
Triacylglycerol(52:1)	SMPDB, ChEBI
Triacylglycerol	SMPDB
Triglyceride	SMPDB
TG(18:1(9Z)/18:0/16:0)	SMPDB

Molecular Formula

C₅₅H₁₀₄O₆

Average Mass

861.4107

Monoisotopic Mass

860.78329106

IUPAC Name

(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl (9Z)-octadec-9-enoate

Traditional Name

(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl (9Z)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,52H,4-24,26,28-51H2,1-3H3/b27-25-/t52-/m1/s1

InChI Key

NPCZZYKITFKRQZ-FQUZZJBASA-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 (LMGL03010085 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	10.71	ALOGPS
logP	20.34	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	53	ChemAxon
Refractivity	260.81 m³·mol⁻¹	ChemAxon
Polarizability	116.77 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

Blood

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
Human Blood	Detected and Quantified	29.6	1.9			uM	Adult (>18 years old)	Both	Normal	HMDB	20671299

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

25240360

PDB ID

Not Available

ChEBI ID

89755

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(16:0/18:0/18:1(9Z)) (MMDBc0033351)

MOL for #<Metabolite:0x00007fdb702a7cb0>

3D MOL for #<Metabolite:0x00007fdb702a7cb0>

3D SDF for #<Metabolite:0x00007fdb702a7cb0>

3D-SDF for #<Metabolite:0x00007fdb702a7cb0>

PDB for #<Metabolite:0x00007fdb702a7cb0>

3D PDB for #<Metabolite:0x00007fdb702a7cb0>

SMILES for #<Metabolite:0x00007fdb702a7cb0>

INCHI for #<Metabolite:0x00007fdb702a7cb0>

Structure for #<Metabolite:0x00007fdb702a7cb0>

3D Structure for #<Metabolite:0x00007fdb702a7cb0>