MiMeDB: Showing metabocard for 3-Methylbutyl pentadecanoate (MMDBc0033422)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:47:54 UTC

Update Date

2022-08-31 22:35:58 UTC

Metabolite ID

MMDBc0033422

Metabolite Identification

Common Name

3-Methylbutyl pentadecanoate

Description

3-Methylbutyl pentadecanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 3-Methylbutyl pentadecanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223102D          

 22 21  0  0  0  0            999 V2000
    2.8029   -2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835   -2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3170   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865   -2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4088   -2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0782   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7893   -2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5006   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1699   -2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8811   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5505   -2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -2.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033422

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCC(=O)OCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(21)22-18-17-19(2)3/h19H,4-18H2,1-3H3

> <INCHI_KEY>
OTEMMEILUZWZME-UHFFFAOYSA-N

> <FORMULA>
C20H40O2

> <MOLECULAR_WEIGHT>
312.5304

> <EXACT_MASS>
312.302830524

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
42.617652839658724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutyl pentadecanoate

> <ALOGPS_LOGP>
8.19

> <JCHEM_LOGP>
7.568826279666668

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032747581683913

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
95.67389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl pentadecanoate

> <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       5.232  -3.748   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.560  -4.529   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.809  -3.748   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.137  -4.529   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.464  -3.748   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.792  -4.529   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.041  -3.748   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.369  -4.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.696  -3.748   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.946  -4.529   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.273  -3.748   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.601  -4.529   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.850  -3.748   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.178  -4.529   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.428  -3.748   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.232  -2.265   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.983  -4.529   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.655  -3.748   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.655  -2.265   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.328  -1.562   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.328   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -2.265   0.000  0.00  0.00           C+0
CONECT    1    2   17   16                                                  
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                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    1                                                            
CONECT   17    1   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

Synonyms

Value	Source
3-Methylbutyl pentadecanoic acid	Generator

Molecular Formula

C₂₀H₄₀O₂

Average Mass

312.5304

Monoisotopic Mass

312.302830524

IUPAC Name

3-methylbutyl pentadecanoate

Traditional Name

3-methylbutyl pentadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(=O)OCCC(C)C

InChI Identifier

InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(21)22-18-17-19(2)3/h19H,4-18H2,1-3H3

InChI Key

OTEMMEILUZWZME-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 (LMFA07010683 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.1e-05 g/L	ALOGPS
logP	8.19	ALOGPS
logP	7.57	ChemAxon
logS	-7	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	17	ChemAxon
Refractivity	95.67 m³·mol⁻¹	ChemAxon
Polarizability	42.62 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	splash10-05fr-9450000000-d71345a276a4aac7ba2e	2016-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-5259000000-398cf5b367e52a3ac362	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9330000000-54e9f9aefa59104a67df	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fu-9400000000-24dd46443a6ae6a54d35	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03k9-3089000000-4912bfee0d1dd1380e37	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-3191000000-54b0447123f0acea3407	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0597-9230000000-7e7bd165e01634676110	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	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

21115371

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Tsakiris A, Koutinas AA, Psarianos C, Kourkoutas Y, Bekatorou A: A new process for wine production by penetration of yeast in uncrushed frozen grapes. Appl Biochem Biotechnol. 2010 Oct;162(4):1109-21. doi: 10.1007/s12010-009-8881-8. Epub 2010 Feb 12. [PubMed:20151225 ]

Showing metabocard for 3-Methylbutyl pentadecanoate (MMDBc0033422)

MOL for #<Metabolite:0x00007f4708009320>

3D MOL for #<Metabolite:0x00007f4708009320>

3D SDF for #<Metabolite:0x00007f4708009320>

3D-SDF for #<Metabolite:0x00007f4708009320>

PDB for #<Metabolite:0x00007f4708009320>

3D PDB for #<Metabolite:0x00007f4708009320>

SMILES for #<Metabolite:0x00007f4708009320>

INCHI for #<Metabolite:0x00007f4708009320>

Structure for #<Metabolite:0x00007f4708009320>

3D Structure for #<Metabolite:0x00007f4708009320>