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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-02-24 01:29:39 UTC

Update Date

2023-02-21 17:30:41 UTC

HMDB ID

HMDB0062194

Secondary Accession Numbers

HMDB62194

Metabolite Identification

Common Name

2,6-dimethyl-trans-2-heptenoyl-CoA

Description

1830-54-2 belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. 1830-54-2 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    5    6                                                       
CONECT    4    5    7                                                       
CONECT    5    3    4    8                                                  
CONECT    6    3    9   11                                                  
CONECT    7    4   10   12                                                  
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    7                                                            
CONECT   11    1    6                                                       
CONECT   12    2    7                                                       
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
Dimethyl 1,3-acetonedicarboxylate	MeSH
Dimethyl 3-oxopentanedioate	MeSH
1,5-Dimethyl 3-oxopentanedioic acid	Generator

Chemical Formula

C₇H₁₀O₅

Average Molecular Weight

174.152

Monoisotopic Molecular Weight

174.052823422

IUPAC Name

1,5-dimethyl 3-oxopentanedioate

Traditional Name

1,5-dimethyl 3-oxopentanedioate

CAS Registry Number

Not Available

SMILES

COC(=O)CC(=O)CC(=O)OC

InChI Identifier

InChI=1S/C7H10O5/c1-11-6(9)3-5(8)4-7(10)12-2/h3-4H2,1-2H3

InChI Key

RNJOKCPFLQMDEC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Beta-keto acids and derivatives

Direct Parent

Beta-keto acids and derivatives

Alternative Parents

Substituents

Beta-keto acid
Fatty acid ester
Fatty acid methyl ester
Dicarboxylic acid or derivatives
Fatty acyl
1,3-dicarbonyl compound
Methyl ester
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0062194)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	36.1 g/l	ALOGPS
LogP	-0.20	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.2	ALOGPS
logP	0.18	ChemAxon
logS	-0.68	ALOGPS
pKa (Strongest Acidic)	9.98	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	38.42 m³·mol⁻¹	ChemAxon
Polarizability	16.27 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]+	141.59	31661259
DarkChem	[M-H]-	137.948	31661259
DeepCCS	[M+H]+	131.148	30932474
DeepCCS	[M-H]-	127.314	30932474
DeepCCS	[M-2H]-	164.712	30932474
DeepCCS	[M+Na]+	140.253	30932474
AllCCS	[M+H]+	139.4	32859911
AllCCS	[M+H-H2O]+	135.5	32859911
AllCCS	[M+NH4]+	143.0	32859911
AllCCS	[M+Na]+	144.0	32859911
AllCCS	[M-H]-	136.6	32859911
AllCCS	[M+Na-2H]-	138.2	32859911
AllCCS	[M+HCOO]-	140.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6-dimethyl-trans-2-heptenoyl-CoA	COC(=O)CC(=O)CC(=O)OC	1993.3	Standard polar	33892256
2,6-dimethyl-trans-2-heptenoyl-CoA	COC(=O)CC(=O)CC(=O)OC	1145.2	Standard non polar	33892256
2,6-dimethyl-trans-2-heptenoyl-CoA	COC(=O)CC(=O)CC(=O)OC	1319.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,6-dimethyl-trans-2-heptenoyl-CoA,1TMS,isomer #1	COC(=O)C=C(CC(=O)OC)O[Si](C)(C)C	1405.2	Semi standard non polar	33892256
2,6-dimethyl-trans-2-heptenoyl-CoA,1TMS,isomer #1	COC(=O)C=C(CC(=O)OC)O[Si](C)(C)C	1402.4	Standard non polar	33892256
2,6-dimethyl-trans-2-heptenoyl-CoA,1TMS,isomer #1	COC(=O)C=C(CC(=O)OC)O[Si](C)(C)C	1942.3	Standard polar	33892256
2,6-dimethyl-trans-2-heptenoyl-CoA,1TBDMS,isomer #1	COC(=O)C=C(CC(=O)OC)O[Si](C)(C)C(C)(C)C	1633.4	Semi standard non polar	33892256
2,6-dimethyl-trans-2-heptenoyl-CoA,1TBDMS,isomer #1	COC(=O)C=C(CC(=O)OC)O[Si](C)(C)C(C)(C)C	1608.7	Standard non polar	33892256
2,6-dimethyl-trans-2-heptenoyl-CoA,1TBDMS,isomer #1	COC(=O)C=C(CC(=O)OC)O[Si](C)(C)C(C)(C)C	2069.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-4900000000-94b4ce3f516184a50b4b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 10V, Positive-QTOF	splash10-004l-0900000000-b1142b4d27a2e654bf68	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 20V, Positive-QTOF	splash10-004i-1900000000-e43ef772d5ae52666d8a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 40V, Positive-QTOF	splash10-004l-8900000000-af6b817616fa0efa0825	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 10V, Negative-QTOF	splash10-00di-1900000000-a5f08ea0a027bd5cb31a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 20V, Negative-QTOF	splash10-00di-9800000000-f9d5e52b4feafa50e0fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 40V, Negative-QTOF	splash10-006x-9300000000-014294784b637537d7dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 10V, Positive-QTOF	splash10-0006-9600000000-8a1ccbcf1663f3ec79bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 20V, Positive-QTOF	splash10-006x-9100000000-79d3d7597230ed09cf6f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 40V, Positive-QTOF	splash10-0006-9000000000-a3784773151baaf10663	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 10V, Negative-QTOF	splash10-00di-8900000000-fa8aea56e508768b8d67	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 20V, Negative-QTOF	splash10-00rx-9300000000-4552abf9150c1012c76f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 40V, Negative-QTOF	splash10-05tf-9000000000-03c980fc9b8186147042	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	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
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	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]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

74591

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2,6-dimethyl-trans-2-heptenoyl-CoA (HMDB0062194)

MOL for HMDB0062194 (2,6-dimethyl-trans-2-heptenoyl-CoA)

3D MOL for HMDB0062194 (2,6-dimethyl-trans-2-heptenoyl-CoA)

3D SDF for HMDB0062194 (2,6-dimethyl-trans-2-heptenoyl-CoA)

3D-SDF for HMDB0062194 (2,6-dimethyl-trans-2-heptenoyl-CoA)

PDB for HMDB0062194 (2,6-dimethyl-trans-2-heptenoyl-CoA)

3D PDB for HMDB0062194 (2,6-dimethyl-trans-2-heptenoyl-CoA)

SMILES for HMDB0062194 (2,6-dimethyl-trans-2-heptenoyl-CoA)

INCHI for HMDB0062194 (2,6-dimethyl-trans-2-heptenoyl-CoA)

Structure for HMDB0062194 (2,6-dimethyl-trans-2-heptenoyl-CoA)

3D Structure for HMDB0062194 (2,6-dimethyl-trans-2-heptenoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra