MiMeDB: Showing metabocard for TG(14:0/18:0/18:1(9Z)) (MMDBc0033337)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:44:28 UTC

Update Date

2024-04-30 20:05:07 UTC

Metabolite ID

MMDBc0033337

Metabolite Identification

Common Name

TG(14:0/18:0/18:1(9Z))

Description

TG(14:0/18:0/18:1(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(14:0/18:0/18:1(9Z)), in particular, consists of one chain of myristic 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


  Mrv1652310061801472D          

 62 61  0  0  1  0            999 V2000
   21.8625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2250   -5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.0500   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4500    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 21  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 50 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 45  1  0  0  0  0
 52 46  1  0  0  0  0
 53 47  1  0  0  0  0
 54 51  2  0  0  0  0
 55 52  2  0  0  0  0
 56 53  2  0  0  0  0
 57 48  1  0  0  0  0
 57 51  1  0  0  0  0
 58 49  1  0  0  0  0
 58 52  1  0  0  0  0
 50 59  1  1  0  0  0
 59 53  1  0  0  0  0
 60 24  1  0  0  0  0
 61 26  1  0  0  0  0
 50 62  1  1  0  0  0
M  END


  Mrv1652310061801472D          

 62 61  0  0  1  0            999 V2000
   21.8625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2250   -5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.0500   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4500    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 21  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 50 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 45  1  0  0  0  0
 52 46  1  0  0  0  0
 53 47  1  0  0  0  0
 54 51  2  0  0  0  0
 55 52  2  0  0  0  0
 56 53  2  0  0  0  0
 57 48  1  0  0  0  0
 57 51  1  0  0  0  0
 58 49  1  0  0  0  0
 58 52  1  0  0  0  0
 50 59  1  1  0  0  0
 59 53  1  0  0  0  0
 60 24  1  0  0  0  0
 61 26  1  0  0  0  0
 50 62  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033337

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h24,26,50H,4-23,25,27-49H2,1-3H3/b26-24-/t50-/m1/s1

> <INCHI_KEY>
STJWLLYLXYVNSF-IHQTTYFESA-N

> <FORMULA>
C53H100O6

> <MOLECULAR_WEIGHT>
833.3575

> <EXACT_MASS>
832.751990932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
111.75120474353412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.68

> <JCHEM_LOGP>
19.451363357666665

> <ALOGPS_LOGS>
-7.88

> <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>
251.60890000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-OCT-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-OCT-18         0                                  
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HETATM   28  C   UNK     0      50.050  -6.668   0.000  0.00  0.00           C+0
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CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   30                                                       
CONECT   22   19   24                                                       
CONECT   23   20   25                                                       
CONECT   24   22   26   60                                                  
CONECT   25   23   27                                                       
CONECT   26   24   28   61                                                  
CONECT   27   25   29                                                       
CONECT   28   26   31                                                       
CONECT   29   27   32                                                       
CONECT   30   21   33                                                       
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   36                                                       
CONECT   34   31   37                                                       
CONECT   35   32   38                                                       
CONECT   36   33   39                                                       
CONECT   37   34   40                                                       
CONECT   38   35   41                                                       
CONECT   39   36   42                                                       
CONECT   40   37   43                                                       
CONECT   41   38   44                                                       
CONECT   42   39   45                                                       
CONECT   43   40   46                                                       
CONECT   44   41   47                                                       
CONECT   45   42   51                                                       
CONECT   46   43   52                                                       
CONECT   47   44   53                                                       
CONECT   48   50   57                                                       
CONECT   49   50   58                                                       
CONECT   50   48   49   59   62                                             
CONECT   51   45   54   57                                                  
CONECT   52   46   55   58                                                  
CONECT   53   47   56   59                                                  
CONECT   54   51                                                            
CONECT   55   52                                                            
CONECT   56   53                                                            
CONECT   57   48   51                                                       
CONECT   58   49   52                                                       
CONECT   59   50   53                                                       
CONECT   60   24                                                            
CONECT   61   26                                                            
CONECT   62   50                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  122    0
END

Synonyms

Not Available

Molecular Formula

C₅₃H₁₀₀O₆

Average Mass

833.3575

Monoisotopic Mass

832.751990932

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h24,26,50H,4-23,25,27-49H2,1-3H3/b26-24-/t50-/m1/s1

InChI Key

STJWLLYLXYVNSF-IHQTTYFESA-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 (LMGL03014341 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	10.68	ALOGPS
logP	19.45	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	51	ChemAxon
Refractivity	251.61 m³·mol⁻¹	ChemAxon
Polarizability	111.75 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	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	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

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
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

56938130

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(14:0/18:0/18:1(9Z)) (MMDBc0033337)

MOL for #<Metabolite:0x00007fecf074e5c0>

3D MOL for #<Metabolite:0x00007fecf074e5c0>

3D SDF for #<Metabolite:0x00007fecf074e5c0>

3D-SDF for #<Metabolite:0x00007fecf074e5c0>

PDB for #<Metabolite:0x00007fecf074e5c0>

3D PDB for #<Metabolite:0x00007fecf074e5c0>

SMILES for #<Metabolite:0x00007fecf074e5c0>

INCHI for #<Metabolite:0x00007fecf074e5c0>

Structure for #<Metabolite:0x00007fecf074e5c0>

3D Structure for #<Metabolite:0x00007fecf074e5c0>