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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:37:56 UTC

Update Date

2021-09-26 22:55:48 UTC

HMDB ID

HMDB0246616

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4,7-Dioxoheptanoic acid

Description

4,7-Dioxoheptanoic acid belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. Based on a literature review very few articles have been published on 4,7-Dioxoheptanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,7-dioxoheptanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,7-Dioxoheptanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4,7-Dioxoheptanoate	Generator

Chemical Formula

C₇H₁₀O₄

Average Molecular Weight

158.153

Monoisotopic Molecular Weight

158.057908802

IUPAC Name

4,7-dioxoheptanoic acid

Traditional Name

4,7-dioxoheptanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC(=O)CCC=O

InChI Identifier

InChI=1S/C7H10O4/c8-5-1-2-6(9)3-4-7(10)11/h5H,1-4H2,(H,10,11)

InChI Key

MNACTMAWIQWKTQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Medium-chain keto acids and derivatives

Direct Parent

Medium-chain keto acids and derivatives

Alternative Parents

Substituents

Medium-chain keto acid
Gamma-keto acid
Alpha-hydrogen aldehyde
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.15	ALOGPS
logP	-0.4	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	37.06 m³·mol⁻¹	ChemAxon
Polarizability	15.28 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
DeepCCS	[M+H]+	133.311	30932474
DeepCCS	[M-H]-	130.858	30932474
DeepCCS	[M-2H]-	166.983	30932474
DeepCCS	[M+Na]+	141.991	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,7-Dioxoheptanoic acid	OC(=O)CCC(=O)CCC=O	2659.0	Standard polar	33892256
4,7-Dioxoheptanoic acid	OC(=O)CCC(=O)CCC=O	1170.3	Standard non polar	33892256
4,7-Dioxoheptanoic acid	OC(=O)CCC(=O)CCC=O	1418.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,7-Dioxoheptanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=CCC=O)O[Si](C)(C)C	1649.4	Semi standard non polar	33892256
4,7-Dioxoheptanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=CCC=O)O[Si](C)(C)C	1645.5	Standard non polar	33892256
4,7-Dioxoheptanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=CCC=O)O[Si](C)(C)C	1780.1	Standard polar	33892256
4,7-Dioxoheptanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC=C(CCC=O)O[Si](C)(C)C	1630.8	Semi standard non polar	33892256
4,7-Dioxoheptanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC=C(CCC=O)O[Si](C)(C)C	1610.1	Standard non polar	33892256
4,7-Dioxoheptanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC=C(CCC=O)O[Si](C)(C)C	1735.4	Standard polar	33892256
4,7-Dioxoheptanoic acid,2TMS,isomer #3	C[Si](C)(C)OC=CCC(=O)CCC(=O)O[Si](C)(C)C	1695.2	Semi standard non polar	33892256
4,7-Dioxoheptanoic acid,2TMS,isomer #3	C[Si](C)(C)OC=CCC(=O)CCC(=O)O[Si](C)(C)C	1646.3	Standard non polar	33892256
4,7-Dioxoheptanoic acid,2TMS,isomer #3	C[Si](C)(C)OC=CCC(=O)CCC(=O)O[Si](C)(C)C	1861.4	Standard polar	33892256
4,7-Dioxoheptanoic acid,2TMS,isomer #4	C[Si](C)(C)OC=CC=C(CCC(=O)O)O[Si](C)(C)C	1832.6	Semi standard non polar	33892256
4,7-Dioxoheptanoic acid,2TMS,isomer #4	C[Si](C)(C)OC=CC=C(CCC(=O)O)O[Si](C)(C)C	1744.2	Standard non polar	33892256
4,7-Dioxoheptanoic acid,2TMS,isomer #4	C[Si](C)(C)OC=CC=C(CCC(=O)O)O[Si](C)(C)C	2024.4	Standard polar	33892256
4,7-Dioxoheptanoic acid,2TMS,isomer #5	C[Si](C)(C)OC=CCC(=CCC(=O)O)O[Si](C)(C)C	1784.0	Semi standard non polar	33892256
4,7-Dioxoheptanoic acid,2TMS,isomer #5	C[Si](C)(C)OC=CCC(=CCC(=O)O)O[Si](C)(C)C	1771.0	Standard non polar	33892256
4,7-Dioxoheptanoic acid,2TMS,isomer #5	C[Si](C)(C)OC=CCC(=CCC(=O)O)O[Si](C)(C)C	2111.5	Standard polar	33892256
4,7-Dioxoheptanoic acid,3TMS,isomer #1	C[Si](C)(C)OC=CC=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1868.0	Semi standard non polar	33892256
4,7-Dioxoheptanoic acid,3TMS,isomer #1	C[Si](C)(C)OC=CC=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1782.8	Standard non polar	33892256
4,7-Dioxoheptanoic acid,3TMS,isomer #1	C[Si](C)(C)OC=CC=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1820.8	Standard polar	33892256
4,7-Dioxoheptanoic acid,3TMS,isomer #2	C[Si](C)(C)OC=CCC(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1791.1	Semi standard non polar	33892256
4,7-Dioxoheptanoic acid,3TMS,isomer #2	C[Si](C)(C)OC=CCC(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1786.4	Standard non polar	33892256
4,7-Dioxoheptanoic acid,3TMS,isomer #2	C[Si](C)(C)OC=CCC(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1829.8	Standard polar	33892256
4,7-Dioxoheptanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=CCC=O)O[Si](C)(C)C(C)(C)C	2102.8	Semi standard non polar	33892256
4,7-Dioxoheptanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=CCC=O)O[Si](C)(C)C(C)(C)C	2086.0	Standard non polar	33892256
4,7-Dioxoheptanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=CCC=O)O[Si](C)(C)C(C)(C)C	2018.8	Standard polar	33892256
4,7-Dioxoheptanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC=C(CCC=O)O[Si](C)(C)C(C)(C)C	2090.4	Semi standard non polar	33892256
4,7-Dioxoheptanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC=C(CCC=O)O[Si](C)(C)C(C)(C)C	2042.4	Standard non polar	33892256
4,7-Dioxoheptanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC=C(CCC=O)O[Si](C)(C)C(C)(C)C	1993.8	Standard polar	33892256
4,7-Dioxoheptanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=CCC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C	2118.4	Semi standard non polar	33892256
4,7-Dioxoheptanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=CCC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C	2091.6	Standard non polar	33892256
4,7-Dioxoheptanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=CCC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C	2075.0	Standard polar	33892256
4,7-Dioxoheptanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=CC=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C	2294.9	Semi standard non polar	33892256
4,7-Dioxoheptanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=CC=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C	2118.9	Standard non polar	33892256
4,7-Dioxoheptanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=CC=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C	2201.2	Standard polar	33892256
4,7-Dioxoheptanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=CCC(=CCC(=O)O)O[Si](C)(C)C(C)(C)C	2245.5	Semi standard non polar	33892256
4,7-Dioxoheptanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=CCC(=CCC(=O)O)O[Si](C)(C)C(C)(C)C	2150.4	Standard non polar	33892256
4,7-Dioxoheptanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=CCC(=CCC(=O)O)O[Si](C)(C)C(C)(C)C	2267.4	Standard polar	33892256
4,7-Dioxoheptanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CC=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2491.8	Semi standard non polar	33892256
4,7-Dioxoheptanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CC=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2372.7	Standard non polar	33892256
4,7-Dioxoheptanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CC=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2127.1	Standard polar	33892256
4,7-Dioxoheptanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=CCC(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2432.4	Semi standard non polar	33892256
4,7-Dioxoheptanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=CCC(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2386.0	Standard non polar	33892256
4,7-Dioxoheptanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=CCC(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2130.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Dioxoheptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9100000000-96954d3607d9735a61d0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Dioxoheptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Dioxoheptanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Dioxoheptanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Dioxoheptanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Dioxoheptanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Dioxoheptanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Dioxoheptanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Dioxoheptanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Dioxoheptanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	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 - 4,7-Dioxoheptanoic acid 10V, Positive-QTOF	splash10-0297-9700000000-a8b7bfe4c218cadc9892	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Dioxoheptanoic acid 20V, Positive-QTOF	splash10-0089-9100000000-229d634fb4fb0a9fdb31	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Dioxoheptanoic acid 40V, Positive-QTOF	splash10-052f-9000000000-79501de541fbc788412e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Dioxoheptanoic acid 10V, Negative-QTOF	splash10-0002-9700000000-42807108fc3104906c45	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Dioxoheptanoic acid 20V, Negative-QTOF	splash10-0076-9200000000-078ac404b2826f212462	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Dioxoheptanoic acid 40V, Negative-QTOF	splash10-052f-9000000000-2ece24d71df6ad6b1527	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

19887952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21080046

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4,7-Dioxoheptanoic acid (HMDB0246616)

MOL for HMDB0246616 (4,7-Dioxoheptanoic acid)

3D MOL for HMDB0246616 (4,7-Dioxoheptanoic acid)

3D SDF for HMDB0246616 (4,7-Dioxoheptanoic acid)

3D-SDF for HMDB0246616 (4,7-Dioxoheptanoic acid)

PDB for HMDB0246616 (4,7-Dioxoheptanoic acid)

3D PDB for HMDB0246616 (4,7-Dioxoheptanoic acid)

SMILES for HMDB0246616 (4,7-Dioxoheptanoic acid)

INCHI for HMDB0246616 (4,7-Dioxoheptanoic acid)

Structure for HMDB0246616 (4,7-Dioxoheptanoic acid)

3D Structure for HMDB0246616 (4,7-Dioxoheptanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra