MiMeDB: Showing metabocard for TG(16:0/18:1(9Z)/26:0) (MMDBc0033356)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:45:15 UTC

Update Date

2022-08-31 22:35:35 UTC

Metabolite ID

MMDBc0033356

Metabolite Identification

Common Name

TG(16:0/18:1(9Z)/26:0)

Description

TG(16:0/18:1(9Z)/26:0) is a monohexacosanic 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)/26:0), 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 hexacosanic 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 02241223072D          

 69 68  0  0  1  0            999 V2000
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M  END


  Mrv0541 02241223072D          

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 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033356

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C63H120O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-35-26-23-20-17-14-11-8-5-2/h26,35,60H,4-25,27-34,36-59H2,1-3H3/b35-26-/t60-/m1/s1

> <INCHI_KEY>
DYZHJUXPPHGBHW-WOFMHUELSA-N

> <FORMULA>
C63H120O6

> <MOLECULAR_WEIGHT>
973.6233

> <EXACT_MASS>
972.908491572

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
133.90752652567107

> <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 hexacosanoate

> <ALOGPS_LOGP>
10.70

> <JCHEM_LOGP>
23.897050007666667

> <ALOGPS_LOGS>
-7.94

> <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>
297.6189

> <JCHEM_ROTATABLE_BOND_COUNT>
61

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-05 g/l

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

> <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                                  
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HETATM   28  C   UNK     0      44.496 -22.253   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      45.038 -20.812   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      46.558 -20.562   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      47.100 -19.120   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      48.620 -18.870   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      49.163 -17.429   0.000  0.00  0.00           C+0
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HETATM   41  C   UNK     0      57.411 -10.661   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      58.931 -10.410   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      59.473  -8.969   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      60.993  -8.718   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      61.535  -7.277   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      63.055  -7.027   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      63.598  -5.585   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      65.117  -5.335   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      65.660  -3.893   0.000  0.00  0.00           C+0
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HETATM   52  O   UNK     0      33.751 -28.081   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      34.185 -30.713   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      32.666 -30.963   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      32.123 -32.405   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.603 -32.655   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      30.061 -34.097   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      28.541 -34.347   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      27.999 -35.788   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.479 -36.039   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      25.937 -37.480   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      26.913 -38.671   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      28.433 -38.420   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      29.410 -39.611   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      30.929 -39.360   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      31.906 -40.551   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      33.425 -40.300   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      34.402 -41.491   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      35.922 -41.240   0.000  0.00  0.00           C+0
CONECT    1    2   21   50                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    1   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50    1   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  136    0
END

Synonyms

Not Available

Molecular Formula

C₆₃H₁₂₀O₆

Average Mass

973.6233

Monoisotopic Mass

972.908491572

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C63H120O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-35-26-23-20-17-14-11-8-5-2/h26,35,60H,4-25,27-34,36-59H2,1-3H3/b35-26-/t60-/m1/s1

InChI Key

DYZHJUXPPHGBHW-WOFMHUELSA-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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	10.7	ALOGPS
logP	23.9	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	61	ChemAxon
Refractivity	297.62 m³·mol⁻¹	ChemAxon
Polarizability	133.91 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	splash10-06g0-0095012204-9b2c30813f8e59d81c8b	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01dr-0097110222-1b48b85f7295460052e8	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ftr-0098100263-49594f59cbaf1661aedb	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a71-0096001101-df7b9ac88991d5a69768	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-054t-0098000000-3dd65df7aac5b946acee	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-3094000000-ec0762e96215dba93797	2019-02-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

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

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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)/26:0) (MMDBc0033356)

MOL for #<Metabolite:0x00007fecf49a1ff8>

3D MOL for #<Metabolite:0x00007fecf49a1ff8>

3D SDF for #<Metabolite:0x00007fecf49a1ff8>

3D-SDF for #<Metabolite:0x00007fecf49a1ff8>

PDB for #<Metabolite:0x00007fecf49a1ff8>

3D PDB for #<Metabolite:0x00007fecf49a1ff8>

SMILES for #<Metabolite:0x00007fecf49a1ff8>

INCHI for #<Metabolite:0x00007fecf49a1ff8>

Structure for #<Metabolite:0x00007fecf49a1ff8>

3D Structure for #<Metabolite:0x00007fecf49a1ff8>