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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:14:59 UTC

HMDB ID

HMDB0000620

Secondary Accession Numbers

HMDB0001657
HMDB0061185
HMDB00620
HMDB01657
HMDB61185

Metabolite Identification

Common Name

Glutaconic acid

Description

Glutaconic acid is related to the fully saturated glutaric acid and belongs to the class of compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Glutaconic acid is soluble (in water) and a weakly acidic compound (based on its pKa). Glutaconic acid has been detected in the urine of individuals with inborn errors of metabolism. When present in sufficiently high levels, glutaconic acid can act as an acidogen, a neurotoxin, and a metabotoxin. An acidogen is an acidic compound that induces acidosis, which has multiple adverse effects on many organ systems. A neurotoxin is a compound that is toxic to neural tissues and cells. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of glutaconic acid are associated with glutaric aciduria type I (glutaric acidemia type I, glutaryl-CoA dehydrogenase deficiency, GA1, or GAT1). GA1 is an inherited disorder in which the body is unable to completely break down the amino acids lysine, hydroxylysine, and tryptophan due to a deficiency of mitochondrial glutaryl-CoA dehydrogenase (EC 1.3.99.7, GCDH). Excessive levels of their intermediate breakdown products (e.g. glutaric acid, glutaryl-CoA, 3-hydroxyglutaric acid, glutaconic acid) can accumulate and cause damage to the brain (and also other organs), but particularly the basal ganglia. GA1 is associated with a risk for intracranial and retinal hemorrhage, and non-specific white matter changes. Babies with glutaric acidemia type I are often born with unusually large heads (macrocephaly). Other symptoms include spasticity (increased muscle tone/stiffness) and dystonia (involuntary muscle contractions resulting in abnormal movement or posture), but many affected individuals are asymptomatic. Seizures and coma (encephalopathy) are rare. GA1 also causes secondary carnitine deficiency because 3-hydroxyglutaric acid, like other organic acids, is detoxified by carnitine. Glutaconic acid's neurotoxicity is thought to be partially caused by an excitotoxic mechanism in which glutaconic acid overactivates N-methyl-D-aspartate (NMDA) receptors. Accumulating trans-glutaconic (TG) acids have been proposed to be involved in the development of the striatal degeneration seen in children with glutaric acidemia type I via an excitotoxic mechanism.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(e)-Glutaconate	ChEBI
trans-Glutaconate	ChEBI
trans-Glutaconic acid	ChEBI
(e)-Glutaconic acid	Generator
Glutaconate	Generator
(e)-2-Pentenedioate	HMDB
(e)-2-Pentenedioic acid	HMDB
1,3-Propenedicarboxylate	HMDB
1,3-Propenedicarboxylic acid	HMDB
1-Propene-1,3-dicarboxylate	HMDB
1-Propene-1,3-dicarboxylic acid	HMDB
Pentenedioate	HMDB
Pentenedioic acid	HMDB
Glutaconic acid, (e)-isomer	HMDB
2-Pentendioate	HMDB
2-Pentenedioic acid	HMDB
Glutaconic acid	HMDB

Chemical Formula

C₅H₆O₄

Average Molecular Weight

130.0987

Monoisotopic Molecular Weight

130.02660868

IUPAC Name

(2E)-pent-2-enedioic acid

Traditional Name

glutaconic acid

CAS Registry Number

1724-02-3

SMILES

OC(=O)C\C=C\C(O)=O

InChI Identifier

InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+

InChI Key

XVOUMQNXTGKGMA-OWOJBTEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Fatty acyl
Fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glutaconic acid (CHEBI:15670 )
Dicarboxylic acids (LMFA01170109 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	133 - 135 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	17.6 g/L	ALOGPS
logP	0.05	ALOGPS
logP	0.044	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	3.69	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	3	ChemAxon
Refractivity	29.23 m³·mol⁻¹	ChemAxon
Polarizability	11.36 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]+	129.391	31661259
DarkChem	[M+H]+	129.391	31661259
DarkChem	[M-H]-	123.166	31661259
DarkChem	[M-H]-	123.166	31661259
AllCCS	[M+H]+	129.42	32859911
AllCCS	[M-H]-	124.615	32859911
DeepCCS	[M+H]+	123.651	30932474
DeepCCS	[M-H]-	120.301	30932474
DeepCCS	[M-2H]-	157.137	30932474
DeepCCS	[M+Na]+	132.239	30932474
AllCCS	[M+H]+	129.4	32859911
AllCCS	[M+H-H2O]+	125.2	32859911
AllCCS	[M+NH4]+	133.3	32859911
AllCCS	[M+Na]+	134.5	32859911
AllCCS	[M-H]-	124.6	32859911
AllCCS	[M+Na-2H]-	127.2	32859911
AllCCS	[M+HCOO]-	130.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glutaconic acid	OC(=O)C\C=C\C(O)=O	2326.0	Standard polar	33892256
Glutaconic acid	OC(=O)C\C=C\C(O)=O	1091.4	Standard non polar	33892256
Glutaconic acid	OC(=O)C\C=C\C(O)=O	1327.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glutaconic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C/C=C/C(=O)O	1370.2	Semi standard non polar	33892256
Glutaconic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C/CC(=O)O	1376.1	Semi standard non polar	33892256
Glutaconic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/CC(=O)O[Si](C)(C)C	1427.0	Semi standard non polar	33892256
Glutaconic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/C=C/C(=O)O	1624.9	Semi standard non polar	33892256
Glutaconic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C/CC(=O)O	1636.6	Semi standard non polar	33892256
Glutaconic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/CC(=O)O[Si](C)(C)C(C)(C)C	1882.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Glutaconic acid GC-EI-TOF (Non-derivatized)	splash10-0002-3930000000-d1b6e04bed9f3de84afa	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Glutaconic acid GC-EI-TOF (Non-derivatized)	splash10-0002-3910000000-02c8fdec1f78bd5117e2	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Glutaconic acid GC-EI-TOF (Non-derivatized)	splash10-0002-3930000000-d1b6e04bed9f3de84afa	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Glutaconic acid GC-EI-TOF (Non-derivatized)	splash10-0002-3910000000-02c8fdec1f78bd5117e2	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Glutaconic acid GC-EI-TOF (Non-derivatized)	splash10-0002-3930000000-d1b6e04bed9f3de84afa	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Glutaconic acid GC-EI-TOF (Non-derivatized)	splash10-0002-3910000000-02c8fdec1f78bd5117e2	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Glutaconic acid GC-EI-TOF (Non-derivatized)	splash10-0002-3930000000-d1b6e04bed9f3de84afa	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Glutaconic acid GC-EI-TOF (Non-derivatized)	splash10-0002-3910000000-02c8fdec1f78bd5117e2	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaconic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001r-9100000000-42f59aea4f8e6bb8ab57	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaconic acid GC-MS (2 TMS) - 70eV, Positive	splash10-05g0-8920000000-733f5a9f839df29bff69	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaconic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaconic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaconic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaconic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaconic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaconic 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 - Glutaconic acid Quattro_QQQ 10V, Negative-QTOF (Annotated)	splash10-000i-9000000000-6fb6cc9ab31410b273f1	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glutaconic acid Quattro_QQQ 25V, Negative-QTOF (Annotated)	splash10-000f-9000000000-b9c27f4002ce9f12f916	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glutaconic acid Quattro_QQQ 40V, Negative-QTOF (Annotated)	splash10-000f-9100000000-d627e3ddfe858b1b331d	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glutaconic acid QTOF 7V, positive-QTOF	splash10-000i-9100000000-ab58b5793b44b9bf9179	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glutaconic acid QTOF 10V, positive-QTOF	splash10-00ds-9100000000-d837a612ccd5753681fe	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glutaconic acid QTOF 15V, positive-QTOF	splash10-00ds-9000000000-297bd6690b68056be798	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glutaconic acid QTOF 17V, positive-QTOF	splash10-006t-9000000000-fcf4434d16f307cff090	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glutaconic acid Orbitrap 0V, positive-QTOF	splash10-03di-2900000000-2e649f3de9cd6e527eb8	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glutaconic acid Orbitrap 0V, positive-QTOF	splash10-03di-4900000000-49e2416d6fb162ad2653	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glutaconic acid Orbitrap 0V, positive-QTOF	splash10-03dr-6900000000-de40796dc1578c547169	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glutaconic acid Orbitrap 0V, positive-QTOF	splash10-01p9-9700000000-5d5dcebba638d34e8fac	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glutaconic acid Orbitrap 1V, positive-QTOF	splash10-01p9-9400000000-eb38aa127f9847501c88	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glutaconic acid Orbitrap 1V, positive-QTOF	splash10-000i-9300000000-cd256964e84b2c9e7330	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glutaconic acid Orbitrap 1V, positive-QTOF	splash10-000i-9100000000-ec0b1e5f63f16ae5f6ba	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glutaconic acid Orbitrap 1V, positive-QTOF	splash10-000i-9100000000-225d56adbb31a91aea12	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glutaconic acid Orbitrap 2V, positive-QTOF	splash10-000i-9100000000-f7162d7b901bcae643ba	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glutaconic acid Orbitrap 2V, positive-QTOF	splash10-000i-9000000000-fa9f8d6b587fca352dd5	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glutaconic acid Orbitrap 2V, positive-QTOF	splash10-000i-9000000000-77c952cabb0213b55f1e	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glutaconic acid Orbitrap 3V, positive-QTOF	splash10-0079-9000000000-e0422714c30ca69f9b7e	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaconic acid 10V, Positive-QTOF	splash10-03e9-3900000000-f982ee0bd6ebcaf33bbe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaconic acid 20V, Positive-QTOF	splash10-01q0-9500000000-90dd8c522781e5da5ebb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaconic acid 40V, Positive-QTOF	splash10-00n0-9000000000-e56400244a361d348a1f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaconic acid 10V, Negative-QTOF	splash10-004i-1900000000-ad86855e24f296413178	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaconic acid 20V, Negative-QTOF	splash10-01t9-4900000000-30e4a1adead132f7de92	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaconic acid 40V, Negative-QTOF	splash10-052f-9000000000-47a3aa8cf8913cc4d70e	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2012-12-04	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	0-2 umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	31506554	details
Urine	Detected and Quantified	3.1 (1.2-3.1) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	24023812	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Not Available	22624806	details
Urine	Detected and Quantified	0.0 umol/mmol creatinine	Children (1 - 18 years old)	Both	Normal	BC Children's Hos...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected and Quantified	1.0 (0.0-2.0) umol/mmol creatinine	Adult (>18 years old)	Both	Glutaric aciduria type 1	MetaGene: Metabol...	details
Urine	Detected and Quantified	180.0 (0.00-360.0) umol/mmol creatinine	Children (1-13 years old)	Both	Glutaric aciduria I	MetaGene: Metabol...	details

Associated Disorders and Diseases

Disease References

Glutaric aciduria I
G.Frauendienst-Egger, Friedrich K. Trefz (2017). MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de). METAGENE consortium.

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Glutaconic_acid

METLIN ID

5593

PubChem Compound

5280498

PDB ID

Not Available

ChEBI ID

15670

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000203

Good Scents ID

Not Available

References

Synthesis Reference

Schwarz, Siegfried; Bohn, Helmut; Schmidt, Dieter; Kulpa, Manfred; Spakowski, Horst; Becker, Manfred. Glutaconic acid. Ger. (East) (1967), 2 pp.

Material Safety Data Sheet (MSDS)

Not Available

General References

Podebrad F, Heil M, Beck T, Mosandl A, Sewell AC, Bohles H: Stereodifferentiation of 3-hydroxyisobutyric- and 3-aminoisobutyric acid in human urine by enantioselective multidimensional capillary gas chromatography-mass spectrometry. Clin Chim Acta. 2000 Feb 25;292(1-2):93-105. [PubMed:10686279 ]
Osaka H, Kimura S, Nezu A, Yamazaki S, Saitoh K, Yamaguchi S: Chronic subdural hematoma, as an initial manifestation of glutaric aciduria type-1. Brain Dev. 1993 Mar-Apr;15(2):125-7. [PubMed:8214331 ]
Wang X, Wang X, Xie G, Zhou M, Yu H, Lin Y, Du G, Luo G, Jia W, Liu P: Urinary metabolite variation is associated with pathological progression of the post-hepatitis B cirrhosis patients. J Proteome Res. 2012 Jul 6;11(7):3838-47. doi: 10.1021/pr300337s. Epub 2012 Jun 7. [PubMed:22624806 ]

Showing metabocard for Glutaconic acid (HMDB0000620)

MOL for HMDB0000620 (Glutaconic acid)

3D MOL for HMDB0000620 (Glutaconic acid)

3D SDF for HMDB0000620 (Glutaconic acid)

3D-SDF for HMDB0000620 (Glutaconic acid)

PDB for HMDB0000620 (Glutaconic acid)

3D PDB for HMDB0000620 (Glutaconic acid)

SMILES for HMDB0000620 (Glutaconic acid)

INCHI for HMDB0000620 (Glutaconic acid)

Structure for HMDB0000620 (Glutaconic acid)

3D Structure for HMDB0000620 (Glutaconic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra