MiMeDB: Showing metabocard for 2-Oleoylglycerol (MMDBc0000691)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:52:50 UTC

Update Date

2024-04-30 19:33:33 UTC

Metabolite ID

MMDBc0000691

Metabolite Identification

Common Name

2-Oleoylglycerol

Description

MG(0:0/18:1), also known as MG(0:0/18:1(9E)), belongs to the class of organic compounds known as 2-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 2-position. MG(0:0/18:1) is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 01301516582D          

 27 26  0  0  0  0            999 V2000
    2.6113    9.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    8.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    8.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    7.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    6.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    6.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    5.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532    2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359    2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9660    1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3423    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7455    1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778    3.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950    3.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628    1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618    4.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    3.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26  9  1  0  0  0  0
 27 10  1  0  0  0  0
M  END


  Mrv0541 01301516582D          

 27 26  0  0  0  0            999 V2000
    2.6113    9.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    8.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    8.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    7.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    6.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    6.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    5.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532    2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359    2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9660    1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3423    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7455    1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778    3.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950    3.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628    1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618    4.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    3.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26  9  1  0  0  0  0
 27 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000691

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)OC(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+

> <INCHI_KEY>
UPWGQKDVAURUGE-MDZDMXLPSA-N

> <FORMULA>
C21H40O4

> <MOLECULAR_WEIGHT>
356.547

> <EXACT_MASS>
356.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.4596736909168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
5.609255553000001

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619369539545

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372843553583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691981262365

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
104.42609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-JAN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JAN-15         0                                  
HETATM    1  C   UNK     0       4.875  17.937   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.583  16.425   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.748  15.416   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.457  13.904   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.621  12.896   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.330  11.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494  10.376   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.203   8.863   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.367   7.855   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.076   6.343   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.695   5.839   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.859   4.831   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.314   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.479   4.327   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.934   4.831   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.098   3.822   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.336   2.814   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.463   5.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.172   3.822   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.553   4.327   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      23.792   3.318   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      22.919   5.839   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      18.844   5.839   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      19.717   3.318   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0       9.822   8.359   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.621   5.839   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11   27                                                  
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   21                                                       
CONECT   18   20   22                                                       
CONECT   19   20   23                                                       
CONECT   20   18   19   25                                                  
CONECT   21   17   24   25                                                  
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   21                                                            
CONECT   25   20   21                                                       
CONECT   26    9                                                            
CONECT   27   10                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

Synonyms

Value	Source
2-[(9E)-9-Octadec-9-enoyl]glycerol	ChEBI
2-Elaidoylglycerol	ChEBI
MG(0:0/18:1(9E))	ChEBI

Molecular Formula

C₂₁H₄₀O₄

Average Mass

356.547

Monoisotopic Mass

356.292659768

IUPAC Name

1,3-dihydroxypropan-2-yl (9E)-octadec-9-enoate

Traditional Name

1,3-dihydroxypropan-2-yl (9E)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)OC(CO)CO

InChI Identifier

InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+

InChI Key

UPWGQKDVAURUGE-MDZDMXLPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 2-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

2-monoacylglycerols

Alternative Parents

Substituents

2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	6.25	ALOGPS
logP	5.61	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	104.43 m³·mol⁻¹	ChemAxon
Polarizability	45.46 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-9240000000-dffeabc8c7789b79156c	2017-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-6278c7e8ab10862172da	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ai0-0009000000-45f46bcc6990e467f6a8	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-14vi-0009000000-24b3555f78e2b4f20c1d	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ac0-7069000000-655aca14392ca67d6bcd	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0596-9043000000-31d7ff01ecd4f4942c5c	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0c03-9030000000-2f601479df2e23fb2264	2017-10-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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

Not Available

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
Bacteria	Firmicutes	3	Human feces; Human stool; Human ; Human supragingival plaque; Human subgingival plaque; Human saliva	Indirect association between microbiota composition and metabolites measured in host biospecimen

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

HMDB0062003

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

6259704

PDB ID

Not Available

ChEBI ID

131380

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. doi: 10.1096/fasebj.11.1.9034165. [PubMed:9034165 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
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Showing metabocard for 2-Oleoylglycerol (MMDBc0000691)

MOL for #<Metabolite:0x00007fd104695208>

3D MOL for #<Metabolite:0x00007fd104695208>

3D SDF for #<Metabolite:0x00007fd104695208>

3D-SDF for #<Metabolite:0x00007fd104695208>

PDB for #<Metabolite:0x00007fd104695208>

3D PDB for #<Metabolite:0x00007fd104695208>

SMILES for #<Metabolite:0x00007fd104695208>

INCHI for #<Metabolite:0x00007fd104695208>

Structure for #<Metabolite:0x00007fd104695208>

3D Structure for #<Metabolite:0x00007fd104695208>