MiMeDB: Showing metabocard for TG(14:0/16:0/18:1(9Z)) (MMDBc0033332)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:44:17 UTC

Update Date

2022-12-15 22:51:54 UTC

Metabolite ID

MMDBc0033332

Metabolite Identification

Common Name

TG(14:0/16:0/18:1(9Z))

Description

TG(14:0/16:0/18:1(9Z)) is a monooleic 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(14:0/16:0/18:1(9Z)), in particular, consists of one chain of myristic acid at the C-1 position, one chain of palmitic 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


  Mrv0541 02241223052D          

 57 56  0  0  1  0            999 V2000
   18.3637   21.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9790   20.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1546   20.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7699   19.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2096   18.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9455   19.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5608   18.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7364   18.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3517   18.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273   18.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1426   17.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3182   17.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9335   16.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1091   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244   15.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153   14.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6909   14.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9241   21.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0997   21.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6600   22.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   23.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8356   22.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3959   23.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5715   23.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1319   23.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075   23.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8678   24.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   24.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6037   25.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7793   25.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3946   24.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5702   24.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855   23.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3611   23.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764   22.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520   22.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   22.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   22.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   21.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6278   20.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2431   19.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4522   20.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8919   19.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7163   19.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1559   19.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9803   19.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4200   18.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2444   18.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6841   17.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5084   17.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9481   17.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7725   17.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2122   16.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0366   16.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3006   15.7501    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
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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  2  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
  1 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 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
M  END


  Mrv0541 02241223052D          

 57 56  0  0  1  0            999 V2000
   18.3637   21.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9790   20.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1546   20.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7699   19.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2096   18.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9455   19.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5608   18.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7364   18.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3517   18.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273   18.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1426   17.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3182   17.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9335   16.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1091   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244   15.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153   14.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6909   14.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9241   21.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0997   21.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6600   22.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   23.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8356   22.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3959   23.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5715   23.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1319   23.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075   23.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8678   24.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   24.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6037   25.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7793   25.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3946   24.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5702   24.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855   23.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3611   23.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764   22.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520   22.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   22.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   22.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   21.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6278   20.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2431   19.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4522   20.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8919   19.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7163   19.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1559   19.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9803   19.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4200   18.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2444   18.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6841   17.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5084   17.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9481   17.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7725   17.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2122   16.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0366   16.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3006   15.7501    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
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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  2  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
  1 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 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
M  END
> <DATABASE_ID>
MMDBc0033332

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C51H96O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h24-25,48H,4-23,26-47H2,1-3H3/b25-24-/t48-/m1/s1

> <INCHI_KEY>
GPXZOHHIWJNYTJ-FOBNYNKYSA-N

> <FORMULA>
C51H96O6

> <MOLECULAR_WEIGHT>
805.3043

> <EXACT_MASS>
804.720690804

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
108.22014181710381

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.62

> <JCHEM_LOGP>
18.562226027666668

> <ALOGPS_LOGS>
-7.85

> <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>
242.4069

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-05 g/l

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

> <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      34.279  39.292   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.561  37.929   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      32.022  37.870   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      31.304  36.508   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      32.125  35.205   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      29.765  36.449   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.047  35.086   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.508  35.027   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.790  33.665   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.251  33.606   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.533  32.243   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.994  32.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.276  30.822   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.737  30.762   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.019  29.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.480  29.341   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.762  27.979   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.223  27.919   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.458  40.595   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      31.919  40.536   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      31.099  41.839   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      31.817  43.201   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      29.560  41.779   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.739  43.082   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.200  43.023   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.380  44.326   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.841  44.267   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.020  45.570   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.481  45.511   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.660  46.814   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.121  46.755   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.403  45.392   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.864  45.333   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.146  43.971   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.607  43.912   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.889  42.549   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.350  42.490   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.632  41.128   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.093  41.069   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      35.818  39.351   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      36.639  38.048   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      35.920  36.686   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      38.177  38.107   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      38.998  36.804   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      40.537  36.863   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      41.358  35.560   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      42.897  35.619   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      43.717  34.316   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      45.256  34.376   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      46.077  33.072   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      47.616  33.132   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      48.436  31.829   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      49.975  31.888   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      50.796  30.585   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      52.335  30.644   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      53.156  29.341   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      54.694  29.400   0.000  0.00  0.00           C+0
CONECT    1    2   19   40                                                  
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                                                            
CONECT   19    1   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   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                                                            
CONECT   40    1   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END

Synonyms

Value	Source
1-Myristoyl-2-palmitoyl-3-oleoyl-sn-glycerol	ChEBI
TG(14:0/16:0/18:1(9Z))[iso6]	ChEBI

Molecular Formula

C₅₁H₉₆O₆

Average Mass

805.3043

Monoisotopic Mass

804.720690804

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C51H96O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h24-25,48H,4-23,26-47H2,1-3H3/b25-24-/t48-/m1/s1

InChI Key

GPXZOHHIWJNYTJ-FOBNYNKYSA-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 (LMGL03014226 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	10.62	ALOGPS
logP	18.56	ChemAxon
logS	-7.8	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	49	ChemAxon
Refractivity	242.41 m³·mol⁻¹	ChemAxon
Polarizability	108.22 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

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

56938015

PDB ID

Not Available

ChEBI ID

108918

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(14:0/16:0/18:1(9Z)) (MMDBc0033332)

MOL for #<Metabolite:0x00007fdb3231f8e8>

3D MOL for #<Metabolite:0x00007fdb3231f8e8>

3D SDF for #<Metabolite:0x00007fdb3231f8e8>

3D-SDF for #<Metabolite:0x00007fdb3231f8e8>

PDB for #<Metabolite:0x00007fdb3231f8e8>

3D PDB for #<Metabolite:0x00007fdb3231f8e8>

SMILES for #<Metabolite:0x00007fdb3231f8e8>

INCHI for #<Metabolite:0x00007fdb3231f8e8>

Structure for #<Metabolite:0x00007fdb3231f8e8>

3D Structure for #<Metabolite:0x00007fdb3231f8e8>