MiMeDB: Showing metabocard for methyl 2,13-dimethyltetradecanoate (MMDBc0017327)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:44:31 UTC

Update Date

2025-10-07 16:06:39 UTC

Metabolite ID

MMDBc0017327

Metabolite Identification

Common Name

methyl 2,13-dimethyltetradecanoate

Description

methyl 2,13-dimethyltetradecanoate is a fatty acid ester. There is limited literature available on this metabolite, indicating that it has not been extensively studied in biomedical contexts. Further research may be needed to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109442D          

 19 18  0  0  0  0            999 V2000
   10.1131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 13  1  0  0  0  0
 16  3  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19  4  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0017327

> <DATABASE_NAME>
MIME

> <SMILES>
COC(=O)C(C)CCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O2/c1-15(2)13-11-9-7-5-6-8-10-12-14-16(3)17(18)19-4/h15-16H,5-14H2,1-4H3

> <INCHI_KEY>
SJXASLRQFJXDSG-UHFFFAOYSA-N

> <FORMULA>
C17H34O2

> <MOLECULAR_WEIGHT>
270.457

> <EXACT_MASS>
270.255880335

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.725271007819735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2,13-dimethyltetradecanoate

> <ALOGPS_LOGP>
6.80

> <JCHEM_LOGP>
6.343344878333334

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.059809303261735

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
81.77379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2,13-dimethyltetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      18.878   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.544  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.542  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.209  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.543   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.875  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.877  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.210   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.207  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.544  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.206   0.770   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   19                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15    1    2   13                                                  
CONECT   16    3   14   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19    4   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

Synonyms

Value	Source
Methyl 2,13-dimethyltetradecanoic acid	Generator

Molecular Formula

C₁₇H₃₄O₂

Average Mass

270.457

Monoisotopic Mass

270.255880335

IUPAC Name

methyl 2,13-dimethyltetradecanoate

Traditional Name

methyl 2,13-dimethyltetradecanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)CCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C17H34O2/c1-15(2)13-11-9-7-5-6-8-10-12-14-16(3)17(18)19-4/h15-16H,5-14H2,1-4H3

InChI Key

SJXASLRQFJXDSG-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
Methyl 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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	8.2e-05 g/L	ALOGPS
logP	6.8	ALOGPS
logP	6.34	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Basic)	-7.1	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	13	ChemAxon
Refractivity	81.77 m³·mol⁻¹	ChemAxon
Polarizability	35.73 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

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	285.7
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	37.6
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	728.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1139.4
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1151.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	868.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3397.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	104.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	584.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	934.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	723.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	496.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	312.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	8.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	770.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	545.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	610.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2134.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	2266.6

Retention Indices

Not Available

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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
Bacteria/Eubacteria	Firmicutes	1	Human	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

78434589

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587874

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for methyl 2,13-dimethyltetradecanoate (MMDBc0017327)

MOL for #<Metabolite:0x00007f9ac000c2d0>

3D MOL for #<Metabolite:0x00007f9ac000c2d0>

3D SDF for #<Metabolite:0x00007f9ac000c2d0>

3D-SDF for #<Metabolite:0x00007f9ac000c2d0>

PDB for #<Metabolite:0x00007f9ac000c2d0>

3D PDB for #<Metabolite:0x00007f9ac000c2d0>

SMILES for #<Metabolite:0x00007f9ac000c2d0>

INCHI for #<Metabolite:0x00007f9ac000c2d0>

Structure for #<Metabolite:0x00007f9ac000c2d0>

3D Structure for #<Metabolite:0x00007f9ac000c2d0>