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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2014-04-11 22:16:56 UTC

Update Date

2023-02-21 17:30:24 UTC

HMDB ID

HMDB0061653

Secondary Accession Numbers

HMDB61653

Metabolite Identification

Common Name

3-hydroxyheptanoic acid

Description

3-hydroxyheptanoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. 3-hydroxyheptanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Hydroxyheptanoate	Generator

Chemical Formula

C₇H₁₄O₃

Average Molecular Weight

146.1843

Monoisotopic Molecular Weight

146.094294314

IUPAC Name

3-hydroxyheptanoic acid

Traditional Name

3-hydroxyheptanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC(O)CC(O)=O

InChI Identifier

InChI=1S/C7H14O3/c1-2-3-4-6(8)5-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)

InChI Key

OXSSIXNFGTZQMZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0061653)

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
Water Solubility	39.1 g/L	ALOGPS
logP	1.06	ALOGPS
logP	1.02	ChemAxon
logS	-0.57	ALOGPS
pKa (Strongest Acidic)	4.77	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	37.19 m³·mol⁻¹	ChemAxon
Polarizability	16.07 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]+	133.373	31661259
DarkChem	[M-H]-	128.625	31661259
DeepCCS	[M+H]+	137.279	30932474
DeepCCS	[M-H]-	134.292	30932474
DeepCCS	[M-2H]-	170.9	30932474
DeepCCS	[M+Na]+	145.993	30932474
AllCCS	[M+H]+	136.0	32859911
AllCCS	[M+H-H2O]+	131.9	32859911
AllCCS	[M+NH4]+	139.8	32859911
AllCCS	[M+Na]+	140.9	32859911
AllCCS	[M-H]-	133.3	32859911
AllCCS	[M+Na-2H]-	135.5	32859911
AllCCS	[M+HCOO]-	138.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-hydroxyheptanoic acid	CCCCC(O)CC(O)=O	2450.3	Standard polar	33892256
3-hydroxyheptanoic acid	CCCCC(O)CC(O)=O	1170.4	Standard non polar	33892256
3-hydroxyheptanoic acid	CCCCC(O)CC(O)=O	1253.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-hydroxyheptanoic acid,1TMS,isomer #1	CCCCC(CC(=O)O)O[Si](C)(C)C	1331.9	Semi standard non polar	33892256
3-hydroxyheptanoic acid,1TMS,isomer #2	CCCCC(O)CC(=O)O[Si](C)(C)C	1314.0	Semi standard non polar	33892256
3-hydroxyheptanoic acid,2TMS,isomer #1	CCCCC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1384.4	Semi standard non polar	33892256
3-hydroxyheptanoic acid,1TBDMS,isomer #1	CCCCC(CC(=O)O)O[Si](C)(C)C(C)(C)C	1558.3	Semi standard non polar	33892256
3-hydroxyheptanoic acid,1TBDMS,isomer #2	CCCCC(O)CC(=O)O[Si](C)(C)C(C)(C)C	1542.9	Semi standard non polar	33892256
3-hydroxyheptanoic acid,2TBDMS,isomer #1	CCCCC(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1812.4	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 - 3-hydroxyheptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002o-9100000000-4c9e9aec7e637d9d99e0	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxyheptanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00bl-9240000000-60a8ecac674c9fccb439	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxyheptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxyheptanoic acid 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 - 3-hydroxyheptanoic acid 10V, Positive-QTOF	splash10-004i-0900000000-cf0a7442f8683380f602	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 20V, Positive-QTOF	splash10-01t9-7900000000-5281f2ce8cb6b1b40c64	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 40V, Positive-QTOF	splash10-052f-9000000000-fa09aa4374f0f764a798	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 10V, Negative-QTOF	splash10-0002-1900000000-37f4b4c17381173582c2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 20V, Negative-QTOF	splash10-0pea-7900000000-3805a7c5d832a85025a5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 40V, Negative-QTOF	splash10-0a4l-9000000000-47817abbed59f34c34cc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 10V, Positive-QTOF	splash10-0a4j-9400000000-84c79f5d5c0e81dae410	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 20V, Positive-QTOF	splash10-0a4i-9000000000-7a1ef8b2b3ae5ff02e6a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-433972fc066e4dddced5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 10V, Negative-QTOF	splash10-0002-0900000000-05cd43168e811f7d0bb5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 20V, Negative-QTOF	splash10-0a4i-9300000000-efc1aa33622e3634f03e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyheptanoic acid 40V, Negative-QTOF	splash10-0006-9100000000-a87c6f64acf63b4ce832	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)	2021-09-24	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

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+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

3083220

PDB ID

Not Available

ChEBI ID

132838

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

The AOCS Lipid Library [Link]

Showing metabocard for 3-hydroxyheptanoic acid (HMDB0061653)

MOL for HMDB0061653 (3-hydroxyheptanoic acid)

3D MOL for HMDB0061653 (3-hydroxyheptanoic acid)

3D SDF for HMDB0061653 (3-hydroxyheptanoic acid)

3D-SDF for HMDB0061653 (3-hydroxyheptanoic acid)

PDB for HMDB0061653 (3-hydroxyheptanoic acid)

3D PDB for HMDB0061653 (3-hydroxyheptanoic acid)

SMILES for HMDB0061653 (3-hydroxyheptanoic acid)

INCHI for HMDB0061653 (3-hydroxyheptanoic acid)

Structure for HMDB0061653 (3-hydroxyheptanoic acid)

3D Structure for HMDB0061653 (3-hydroxyheptanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra