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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 17:14:43 UTC

HMDB ID

HMDB0000341

Secondary Accession Numbers

HMDB00341

Metabolite Identification

Common Name

2-Octenedioic acid

Description

2-Octenedioic acid, also known as 2-octenedioate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on 2-Octenedioic acid.

Structure

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

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      19.439 -20.443   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      18.105 -22.753   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.436 -21.213   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.770 -18.903   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.104 -20.443   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.438 -21.213   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.771 -21.213   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.772 -20.443   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.437 -20.443   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.105 -21.213   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.103 -21.213   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.770 -20.443   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    1    2    8                                                  
CONECT   11    9   12                                                       
CONECT   12    3    4   11                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Octenedioate	Generator
1-Hexene-1,6-dicarboxylate	HMDB
1-Hexene-1,6-dicarboxylic acid	HMDB
(2E)-Oct-2-enedioate	HMDB

Chemical Formula

C₈H₁₂O₄

Average Molecular Weight

172.1785

Monoisotopic Molecular Weight

172.073558872

IUPAC Name

(2E)-oct-2-enedioic acid

Traditional Name

(E)-oct-2-enedioic acid

CAS Registry Number

5698-50-0

SMILES

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

InChI Identifier

InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3+

InChI Key

BNTPVRGYUHJFHN-HWKANZROSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Unsaturated 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

Not Available

Ontology

Physiological effect

Health effect

Genetic disorder

Inborn errors of metabolism

Medium Chain Acyl-CoA Dehydrogenase Deficiency (HMDB: HMDB0000341)

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0000341)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0000341)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000341)

Source

Endogenous

Endogenous (HMDB: HMDB0000341)

Animal

Animal (HMDB: HMDB0000341)

Exogenous

Food

Food (HMDB: HMDB0000341)

Animal origin

Poultry

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Exogenous (HMDB: HMDB0000341)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0000341)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0000341)

Lipid metabolism pathway (HMDB: HMDB0000341)

Cellular process

Cell signaling (HMDB: HMDB0000341)

Biochemical process

Lipid transport (HMDB: HMDB0000341)

Role

Biological role

Energy source (HMDB: HMDB0000341)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000341)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	2.06 g/L	ALOGPS
logP	1.14	ALOGPS
logP	1.38	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	4.15	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	6	ChemAxon
Refractivity	43.03 m³·mol⁻¹	ChemAxon
Polarizability	17.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	139.892	31661259
DarkChem	[M-H]-	137.62	31661259
AllCCS	[M+H]+	138.315	32859911
AllCCS	[M-H]-	138.056	32859911
DeepCCS	[M+H]+	135.857	30932474
DeepCCS	[M-H]-	132.039	30932474
DeepCCS	[M-2H]-	169.203	30932474
DeepCCS	[M+Na]+	144.652	30932474
AllCCS	[M+H]+	138.3	32859911
AllCCS	[M+H-H2O]+	134.4	32859911
AllCCS	[M+NH4]+	141.9	32859911
AllCCS	[M+Na]+	143.0	32859911
AllCCS	[M-H]-	138.1	32859911
AllCCS	[M+Na-2H]-	139.6	32859911
AllCCS	[M+HCOO]-	141.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Octenedioic acid	OC(=O)CCCC\C=C\C(O)=O	2713.8	Standard polar	33892256
2-Octenedioic acid	OC(=O)CCCC\C=C\C(O)=O	1357.7	Standard non polar	33892256
2-Octenedioic acid	OC(=O)CCCC\C=C\C(O)=O	1593.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Octenedioic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC/C=C/C(=O)O	1662.8	Semi standard non polar	33892256
2-Octenedioic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C/CCCCC(=O)O	1661.8	Semi standard non polar	33892256
2-Octenedioic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/CCCCC(=O)O[Si](C)(C)C	1733.6	Semi standard non polar	33892256
2-Octenedioic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC/C=C/C(=O)O	1911.4	Semi standard non polar	33892256
2-Octenedioic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C/CCCCC(=O)O	1903.1	Semi standard non polar	33892256
2-Octenedioic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/CCCCC(=O)O[Si](C)(C)C(C)(C)C	2176.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Octenedioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000e-9300000000-f1a09c8baab1ebacd19e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Octenedioic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00fr-9741000000-56f639d2fb2625d3cdbb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Octenedioic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Octenedioic 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-Octenedioic 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-Octenedioic 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-Octenedioic 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-Octenedioic 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-Octenedioic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-000i-2900000000-9b5e8c7acbeffa7a7bff	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Octenedioic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-001i-9000000000-aa84fcbe642b74aa9e12	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Octenedioic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-016u-9000000000-a9bca1da2edcacdb888a	2012-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenedioic acid 10V, Negative-QTOF	splash10-00di-0900000000-3b5890274a618a3778b5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenedioic acid 20V, Negative-QTOF	splash10-0fk9-0900000000-0fe0b507570004cbecf9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenedioic acid 40V, Negative-QTOF	splash10-0a4l-9300000000-45583d6735565af2116f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenedioic acid 10V, Negative-QTOF	splash10-00di-0900000000-babb20dbeb5c909004f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenedioic acid 20V, Negative-QTOF	splash10-0a6r-1900000000-5b13ae6b7c8afdc726c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenedioic acid 40V, Negative-QTOF	splash10-0pc3-9100000000-e4e183c717cd0420d580	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenedioic acid 10V, Positive-QTOF	splash10-0ab9-0900000000-80506768aa9d594be0c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenedioic acid 20V, Positive-QTOF	splash10-0a6r-2900000000-74cc16e06c099daad389	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenedioic acid 40V, Positive-QTOF	splash10-015i-9100000000-08861ade868bf4d03dfa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenedioic acid 10V, Positive-QTOF	splash10-0bt9-2900000000-364a4d0b62fbc3892c43	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenedioic acid 20V, Positive-QTOF	splash10-015a-9200000000-bf9c4f003c6d7f93b5fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenedioic acid 40V, Positive-QTOF	splash10-0gbc-9000000000-337718fabcf3039c5d04	2021-09-22	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	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	7.00 umol/mmol creatinine	Adult (>18 years old)	Both	Medium Chain Acyl-CoA Dehydrogenase Deficiency	MetaGene: Metabol...	details
Urine	Detected and Quantified	125.00 (0.00-250.00) umol/mmol creatinine	Children (1-13 years old)	Both	Medium chain acyl-CoA dehydrogenase deficiency (MCAD)	MetaGene: Metabol...	details
Urine	Detected and Quantified	0-2.8 umol/mmol creatinine	Children (1-13 years old)	Both	Medium Chain Acyl-CoA Dehydrogenase Deficiency	Physician's Guide...	details
Urine	Detected and Quantified	0-1 umol/mmol creatinine	Newborn (0-30 days old)	Both	Medium Chain Acyl-CoA Dehydrogenase Deficiency	Physician's Guide...	details

Associated Disorders and Diseases

Disease References

Medium Chain Acyl-CoA Dehydrogenase Deficiency
G.Frauendienst-Egger, Friedrich K. Trefz (2017). MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de). METAGENE consortium. Blau N, Duran M, Blaskovics ME, Gibson KM (2003). Physician's Guide to the Laboratory Diagnosis of Metabolic Diseases. 2nd ed. Berlin, Germany, Springer, 2003. Springer.

Associated OMIM IDs

201450 (Medium Chain Acyl-CoA Dehydrogenase Deficiency)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021965

KNApSAcK ID

C00007508

Chemspider ID

4800646

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5330

PubChem Compound

6079438

PDB ID

Not Available

ChEBI ID

89192

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Takada, Kenichi; Ouchi, Shiro; Mineshita, Tetsuo; Hirose, Katsumi. Diuretic action of aliphatic unsaturated dicarboxylic acids. Ann. Repts. Shionogi Research Lab. (1955), No. 5 17-24.

Material Safety Data Sheet (MSDS)

Not Available

General References

Pitt JJ: Gas chromatographic-mass spectrometric characterisation of unsaturated dicarboxylic acids in urine. J Chromatogr. 1990 Dec 14;534:182-9. [PubMed:2094705 ]
Jin SJ, Tserng KY: Identification of isomeric unsaturated medium-chain dicarboxylic acids in human urine. J Lipid Res. 1989 Oct;30(10):1611-9. [PubMed:2614263 ]

Showing metabocard for 2-Octenedioic acid (HMDB0000341)

MOL for HMDB0000341 (2-Octenedioic acid)

3D MOL for HMDB0000341 (2-Octenedioic acid)

3D SDF for HMDB0000341 (2-Octenedioic acid)

3D-SDF for HMDB0000341 (2-Octenedioic acid)

PDB for HMDB0000341 (2-Octenedioic acid)

3D PDB for HMDB0000341 (2-Octenedioic acid)

SMILES for HMDB0000341 (2-Octenedioic acid)

INCHI for HMDB0000341 (2-Octenedioic acid)

Structure for HMDB0000341 (2-Octenedioic acid)

3D Structure for HMDB0000341 (2-Octenedioic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra