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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:14:49 UTC

HMDB ID

HMDB0000422

Secondary Accession Numbers

HMDB00422

Metabolite Identification

Common Name

2-Methylglutaric acid

Description

2-Methylglutaric acid, also known as alpha-methylglutarate or 2-methylpentanedioate, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. 2-Methylglutaric acid is also classified as an alpha,omega-dicarboxylic acid. It is glutaric acid substituted at position 2 by a methyl group. 2-Methylglutaric acid arises from the microbial metabolism of the isoprenoid alkaloid pristane (PMID: 4327007 ; PMID: 20143352 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
alpha-Methylglutaric acid	ChEBI
a-Methylglutarate	Generator
a-Methylglutaric acid	Generator
alpha-Methylglutarate	Generator
Α-methylglutarate	Generator
Α-methylglutaric acid	Generator
2-Methylglutarate	Generator
(+-)-2-Methylglutaric acid	HMDB
2-Methylpentanedioate	HMDB
2-Methylpentanedioic acid	HMDB
2-Methyleneglutaric acid	HMDB
2-Methyleneglutarate	HMDB
alpha-Methylene glutarate	HMDB
alpha-Methylene glutarate, ion(2-)	HMDB
2-Methylene glutarate	HMDB
2-Methyl-glutarate	HMDB

Chemical Formula

C₆H₁₀O₄

Average Molecular Weight

146.1412

Monoisotopic Molecular Weight

146.057908808

IUPAC Name

2-methylpentanedioic acid

Traditional Name

α-methylglutaric acid

CAS Registry Number

617-62-9

SMILES

CC(CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)

InChI Key

AQYCMVICBNBXNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Methyl-branched fatty acids

Alternative Parents

Substituents

Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha,omega-dicarboxylic acid (CHEBI:68567 )
Dicarboxylic acids (LMFA01170084 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0000422)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0000422)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0000422)
Feces (PMID: 27543620)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000422)

Source

Endogenous

Endogenous (HMDB: HMDB0000422)

Animal

Animal (HMDB: HMDB0000422)

Exogenous

Food

Food (HMDB: HMDB0000422)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0000422)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0000422)

Cellular process

Cell signaling (HMDB: HMDB0000422)

Biochemical process

Lipid transport (HMDB: HMDB0000422)

Role

Biological role

Energy storage (HMDB: HMDB0000422)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000422)

Pharmaceutical industry

Biomarker

Eosinophilic esophagitis (MarkerDB: MDB00000159)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	908 mg/mL	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	123.838	30932474
[M-H]-	Not Available	125.7	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000193

Predicted Molecular Properties

Property	Value	Source
Water Solubility	40.6 g/L	ALOGPS
logP	0.33	ALOGPS
logP	0.59	ChemAxon
logS	-0.56	ALOGPS
pKa (Strongest Acidic)	3.89	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	32.71 m³·mol⁻¹	ChemAxon
Polarizability	13.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	132.192	31661259
DarkChem	[M-H]-	126.183	31661259
AllCCS	[M+H]+	133.962	32859911
AllCCS	[M-H]-	130.073	32859911
DeepCCS	[M+H]+	126.791	30932474
DeepCCS	[M-H]-	123.738	30932474
DeepCCS	[M-2H]-	160.622	30932474
DeepCCS	[M+Na]+	135.464	30932474
AllCCS	[M+H]+	134.0	32859911
AllCCS	[M+H-H2O]+	129.9	32859911
AllCCS	[M+NH4]+	137.7	32859911
AllCCS	[M+Na]+	138.8	32859911
AllCCS	[M-H]-	130.1	32859911
AllCCS	[M+Na-2H]-	132.3	32859911
AllCCS	[M+HCOO]-	134.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methylglutaric acid	CC(CCC(O)=O)C(O)=O	2193.7	Standard polar	33892256
2-Methylglutaric acid	CC(CCC(O)=O)C(O)=O	1086.3	Standard non polar	33892256
2-Methylglutaric acid	CC(CCC(O)=O)C(O)=O	1317.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methylglutaric acid,1TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C(=O)O	1362.2	Semi standard non polar	33892256
2-Methylglutaric acid,1TMS,isomer #2	CC(CCC(=O)O)C(=O)O[Si](C)(C)C	1362.6	Semi standard non polar	33892256
2-Methylglutaric acid,2TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1429.9	Semi standard non polar	33892256
2-Methylglutaric acid,1TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	1608.9	Semi standard non polar	33892256
2-Methylglutaric acid,1TBDMS,isomer #2	CC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	1609.6	Semi standard non polar	33892256
2-Methylglutaric acid,2TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	1880.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Methylglutaric acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0002-0920000000-058119efdad0e6068dea	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylglutaric acid GC-MS (2 TMS)	splash10-00ai-3940000000-8782dc79a05f39a17f8d	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylglutaric acid GC-EI-TOF (Non-derivatized)	splash10-0002-0920000000-058119efdad0e6068dea	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylglutaric acid GC-MS (Non-derivatized)	splash10-00ai-3940000000-8782dc79a05f39a17f8d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylglutaric acid GC-EI-TOF (Non-derivatized)	splash10-0002-0910000000-0bd8441fd4009432274c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylglutaric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufu-9400000000-1e9201c037b72e9c87ed	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylglutaric acid GC-MS (2 TMS) - 70eV, Positive	splash10-00dr-9330000000-52eec5e35a4ce98c0c8c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylglutaric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylglutaric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylglutaric acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylglutaric acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylglutaric acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylglutaric acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylglutaric acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylglutaric acid Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0lds-2900000000-123aaa34af2e8d52e51d	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylglutaric acid Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-0040-9200000000-faea3a69ade74a66ca8d	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylglutaric acid LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOF	splash10-0udj-0900000000-fa03e7ba7f633b68fc46	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylglutaric acid LC-ESI-QTOF , negative-QTOF	splash10-0udj-0900000000-fa03e7ba7f633b68fc46	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylglutaric acid 10V, Negative-QTOF	splash10-0udi-1900000000-e55576bb9e40fc692b11	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylglutaric acid 40V, Negative-QTOF	splash10-0a4i-9000000000-3a09ebcd9df6c8b9d705	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylglutaric acid 35V, Negative-QTOF	splash10-0udi-3900000000-903cd6da1e3ce0702609	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylglutaric acid 35V, Negative-QTOF	splash10-0f6t-0900000000-b6b1c89c1b543e1995ef	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylglutaric acid 20V, Negative-QTOF	splash10-0zfr-9800000000-b7ff12e523601525ed36	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylglutaric acid 10V, Positive-QTOF	splash10-002b-2900000000-53f4bf9bd33ce331bf8e	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylglutaric acid 20V, Positive-QTOF	splash10-0zi9-9700000000-138f9359c8b2e1649fe9	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylglutaric acid 40V, Positive-QTOF	splash10-0a4i-9000000000-8b29b71e8ebeb8a47d58	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylglutaric acid 10V, Negative-QTOF	splash10-0002-0900000000-a2cb03ab6a83bf49c1c1	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylglutaric acid 20V, Negative-QTOF	splash10-0zfs-5900000000-9cad4067f18ca4925fe1	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylglutaric acid 40V, Negative-QTOF	splash10-0a4i-9100000000-319d179b79e3ded5f35c	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylglutaric acid 10V, Positive-QTOF	splash10-0gz9-6900000000-915a89351e6516f0eb03	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylglutaric acid 20V, Positive-QTOF	splash10-0a59-9200000000-b0b3fda893b8c02edcaa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylglutaric acid 40V, Positive-QTOF	splash10-0a4l-9000000000-e913a5660f3772584751	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylglutaric acid 10V, Negative-QTOF	splash10-0fc1-2900000000-38e0ae66521bf5362db9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylglutaric acid 20V, Negative-QTOF	splash10-001i-9500000000-145e70f2542a9c48db6b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylglutaric acid 40V, Negative-QTOF	splash10-053u-9000000000-e92e5f860173c6f463f5	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Urine	Detected and Quantified	0.1 umol/mmol creatinine	Adolescent (13-18 years old)	Both	Normal	8087979	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected and Quantified	3.409 +/- 5.482 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	Analysis of 30 no...	details
Urine	Detected and Quantified	0.1 umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	8087979	details
Urine	Detected and Quantified	0.1 (0.1-2.6) umol/mmol creatinine	Children (1-13 years old)	Both	Normal	8087979	details
Urine	Detected and Quantified	0.1 (0.1-1.0) umol/mmol creatinine	Children (1-13 years old)	Both	Normal	8087979	details
Urine	Detected and Quantified	0.8 (0.3-1.7) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	24023812	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Urine	Detected and Quantified	3.282 +/- 1.466 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	Analysis of 30 no...	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Eosinophilic esophagitis
Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022036

KNApSAcK ID

C00052128

Chemspider ID

11549

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5411

PubChem Compound

12046

PDB ID

Not Available

ChEBI ID

68567

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000159

Good Scents ID

Not Available

References

Synthesis Reference

Ignaczak, M.; Deka, M. Synthesis of 2-methylglutaric acid by oxidation of 3-methyl-1,2-cyclopentanedione by anode-generated Ce(IV). Izvestiya Vysshikh Uchebnykh Zavedenii, Khimiya i Khimicheskaya Tekhnologiya (1994), 37(7-9), 63-6.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Guneral F, Bachmann C: Age-related reference values for urinary organic acids in a healthy Turkish pediatric population. Clin Chem. 1994 Jun;40(6):862-6. [PubMed:8087979 ]
Isidorov VA, Kotowska U, Vinogorova VT: GC identification of organic compounds based on partition coefficients of their TMS derivatives in a hexane-acetonitrile system and retention indices. Anal Sci. 2005 Dec;21(12):1483-9. [PubMed:16379391 ]
Lefevere MF, Verhaeghe BJ, Declerck DH, Van Bocxlaer JF, De Leenheer AP, De Sagher RM: Metabolic profiling of urinary organic acids by single and multicolumn capillary gas chromatography. J Chromatogr Sci. 1989 Jan;27(1):23-9. [PubMed:2925825 ]
Waddell TG, Miller TJ: Chemical evolution of the citric acid cycle: sunlight photolysis of the amino acids glutamate and aspartate. Orig Life Evol Biosph. 1991-1992;21(4):219-23. [PubMed:1688138 ]
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Showing metabocard for 2-Methylglutaric acid (HMDB0000422)

MOL for HMDB0000422 (2-Methylglutaric acid)

3D MOL for HMDB0000422 (2-Methylglutaric acid)

3D SDF for HMDB0000422 (2-Methylglutaric acid)

3D-SDF for HMDB0000422 (2-Methylglutaric acid)

PDB for HMDB0000422 (2-Methylglutaric acid)

3D PDB for HMDB0000422 (2-Methylglutaric acid)

SMILES for HMDB0000422 (2-Methylglutaric acid)

INCHI for HMDB0000422 (2-Methylglutaric acid)

Structure for HMDB0000422 (2-Methylglutaric acid)

3D Structure for HMDB0000422 (2-Methylglutaric acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra