MiMeDB: Showing metabocard for 3-Methylundecane (MMDBc0047655)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:36:10 UTC

Update Date

2025-10-07 16:08:04 UTC

Metabolite ID

MMDBc0047655

Metabolite Identification

Common Name

3-Methylundecane

Description

3-Methylundecane is a hydrocarbon belonging to the alkane chemical class. Its chemical structure features a straight-chain arrangement of eleven carbon atoms with a methyl group attached at the third carbon, contributing to its branched nature. This compound is involved in various metabolic pathways and has been identified as a potential biomarker in clinical settings. For instance, research indicates that 3-Methylundecane positively correlates with disease severity markers, such as APACHE II scores and creatinine levels, suggesting its relevance in assessing patient conditions (PMID:40102365 ). Additionally, it has been detected in the hexane soluble fraction of biological samples, alongside other compounds, indicating its presence in complex mixtures (PMID:37168123 ). Furthermore, studies have shown that following oxygenation, there is a notable increase in the concentration of 3-Methylundecane among other volatile organic compounds in alveolar gradients, highlighting its potential role in respiratory processes (PMID:12570108 ). Overall, 3-Methylundecane serves as an important compound in both chemical and biological contexts, reflecting its significance in metabolic and diagnostic pathways.

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 04-AUG-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-AUG-16         0                                  
HETATM    1  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.806  -1.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.806  -3.231   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   12                                                            
CONECT    4    1    6                                                       
CONECT    5    2   12                                                       
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    3    5   11                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

Synonyms

Not Available

Molecular Formula

C₁₂H₂₆

Average Mass

170.34

Monoisotopic Mass

170.203450837

IUPAC Name

3-methylundecane

Traditional Name

3-methylundecane

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(C)CC

InChI Identifier

InChI=1S/C12H26/c1-4-6-7-8-9-10-11-12(3)5-2/h12H,4-11H2,1-3H3

InChI Key

HTZWVZNRDDOFEI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydrocarbons (LMFA11000410 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00019 g/L	ALOGPS
logP	6.85	ALOGPS
logP	5.64	ChemAxon
logS	-6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	56.96 m³·mol⁻¹	ChemAxon
Polarizability	24.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-0abm-9400000000-9101c4a594895f7576e0	2016-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1900000000-93af3092201bc8d92b6a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-8900000000-06dc55c956c9160bdb6b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9100000000-57d352290b1bf02fbc73	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-9bad2e117436ac812c2f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-e3f20d8865bb73ab557c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gba-9800000000-fa889ac04e10966d8af8	2016-09-12	View Spectrum

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)	2025-10-24	513.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	48.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	706.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	1058.9
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	1098.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	896.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	2753.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	195.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	814.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	886.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	676.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	590.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	328.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	8.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-24	835.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	509.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	614.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	2019.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	2115.2

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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

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

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

13845

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD: Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning. J Agric Food Chem. 2009 Nov 11;57(21):10313-22. doi: 10.1021/jf902586n. [PubMed:19845354 ]

Showing metabocard for 3-Methylundecane (MMDBc0047655)

MOL for #<Metabolite:0x00007f2e31aa46a8>

3D MOL for #<Metabolite:0x00007f2e31aa46a8>

3D SDF for #<Metabolite:0x00007f2e31aa46a8>

3D-SDF for #<Metabolite:0x00007f2e31aa46a8>

PDB for #<Metabolite:0x00007f2e31aa46a8>

3D PDB for #<Metabolite:0x00007f2e31aa46a8>

SMILES for #<Metabolite:0x00007f2e31aa46a8>

INCHI for #<Metabolite:0x00007f2e31aa46a8>

Structure for #<Metabolite:0x00007f2e31aa46a8>

3D Structure for #<Metabolite:0x00007f2e31aa46a8>