MiMeDB: Showing metabocard for 2-methylbutyl octanoate (MMDBc0033447)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:48:59 UTC

Update Date

2022-08-31 22:36:10 UTC

Metabolite ID

MMDBc0033447

Metabolite Identification

Common Name

2-methylbutyl octanoate

Description

2-methylbutyl octanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-methylbutyl octanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

530406
  Mrv0541 02241223112D          

 15 14  0  0  1  0            999 V2000
    7.3652    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2230    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033447

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC(=O)OCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-4-6-7-8-9-10-13(14)15-11-12(3)5-2/h12H,4-11H2,1-3H3

> <INCHI_KEY>
XZLBJDGPIWDVIJ-UHFFFAOYSA-N

> <FORMULA>
C13H26O2

> <MOLECULAR_WEIGHT>
214.3443

> <EXACT_MASS>
214.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.367467469008957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylbutyl octanoate

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.534799354666667

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033314920767205

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.3899

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbutyl octanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 530406                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      13.748   0.385   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      12.415  -1.925   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.414   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.416   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.748  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.081   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.749  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.082  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.413  -0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.416   1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.415  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.083   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080   0.385   0.000  0.00  0.00           C+0
CONECT    1   10   13                                                       
CONECT    2   13                                                            
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    9   10   12                                                  
CONECT    6    3    8                                                       
CONECT    7    4   11                                                       
CONECT    8    6   13                                                       
CONECT    9    5   14                                                       
CONECT   10    1    5                                                       
CONECT   11    7   15                                                       
CONECT   12    5                                                            
CONECT   13    1    2    8                                                  
CONECT   14    9                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

Synonyms

Value	Source
2-Methylbutyl octanoic acid	Generator

Molecular Formula

C₁₃H₂₆O₂

Average Mass

214.3443

Monoisotopic Mass

214.193280076

IUPAC Name

2-methylbutyl octanoate

Traditional Name

2-methylbutyl octanoate

CAS Registry Number

105-37-3

SMILES

CCCCCCCC(=O)OCC(C)CC

InChI Identifier

InChI=1S/C13H26O2/c1-4-6-7-8-9-10-13(14)15-11-12(3)5-2/h12H,4-11H2,1-3H3

InChI Key

XZLBJDGPIWDVIJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010681 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	0.0055 g/L	ALOGPS
logP	5.01	ALOGPS
logP	4.53	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	63.39 m³·mol⁻¹	ChemAxon
Polarizability	27.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-00fs-9300000000-b6812d9e7efde9a2f175	2016-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00xr-9460000000-c648981c0461b456b08e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9200000000-573391eccf731a67a028	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fu-9000000000-1c0ca0420b5a56411cac	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fr-3790000000-0c4c19e47b0d394601c3	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-5920000000-9836c1de268d2d992676	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-9300000000-40e8406bffe2da364697	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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
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

530406

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Jones JM, Nau K, Geraghty MT, Erdmann R, Gould SJ: Identification of peroxisomal acyl-CoA thioesterases in yeast and humans. J Biol Chem. 1999 Apr 2;274(14):9216-23. doi: 10.1074/jbc.274.14.9216. [PubMed:10092594 ]
Gallardo-Chacon JJ, Vichi S, Lopez-Tamames E, Buxaderas S: Changes in the sorption of diverse volatiles by Saccharomyces cerevisiae lees during sparkling wine aging. J Agric Food Chem. 2010 Dec 8;58(23):12426-30. doi: 10.1021/jf103086e. Epub 2010 Nov 12. [PubMed:21073195 ]

Showing metabocard for 2-methylbutyl octanoate (MMDBc0033447)

MOL for #<Metabolite:0x00007f4704c24ac8>

3D MOL for #<Metabolite:0x00007f4704c24ac8>

3D SDF for #<Metabolite:0x00007f4704c24ac8>

3D-SDF for #<Metabolite:0x00007f4704c24ac8>

PDB for #<Metabolite:0x00007f4704c24ac8>

3D PDB for #<Metabolite:0x00007f4704c24ac8>

SMILES for #<Metabolite:0x00007f4704c24ac8>

INCHI for #<Metabolite:0x00007f4704c24ac8>

Structure for #<Metabolite:0x00007f4704c24ac8>

3D Structure for #<Metabolite:0x00007f4704c24ac8>