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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:14:36 UTC

Update Date

2021-09-26 22:56:47 UTC

HMDB ID

HMDB0247233

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-Aminoheptanoic acid

Description

7-aminoheptanoic acid 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 significant number of articles have been published on 7-aminoheptanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-aminoheptanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Aminoheptanoic 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
7-Aminoheptanoate	Generator
Zeta-Aminoheptanoic acid	ChEMBL
Z-Aminoheptanoate	Generator
Z-Aminoheptanoic acid	Generator
zeta-Aminoheptanoate	Generator
ζ-aminoheptanoate	Generator
ζ-aminoheptanoic acid	Generator
7-AHpA	MeSH
Omega-aminoenantic acid	MeSH
Omega-aminoheptanoic acid	MeSH

Chemical Formula

C₇H₁₅NO₂

Average Molecular Weight

145.1995

Monoisotopic Molecular Weight

145.110278729

IUPAC Name

7-aminoheptanoic acid

Traditional Name

7-aminoheptanoic acid

CAS Registry Number

Not Available

SMILES

NCCCCCCC(O)=O

InChI Identifier

InChI=1S/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)

InChI Key

XDOLZJYETYVRKV-UHFFFAOYSA-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
Amino fatty acid
Straight chain fatty acid
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Amine
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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)

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	-2.3	ALOGPS
logP	-1.6	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	4.78	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	39.26 m³·mol⁻¹	ChemAxon
Polarizability	16.78 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]+	143.239	30932474
DeepCCS	[M-H]-	140.285	30932474
DeepCCS	[M-2H]-	176.965	30932474
DeepCCS	[M+Na]+	151.757	30932474
AllCCS	[M+H]+	132.9	32859911
AllCCS	[M+H-H2O]+	128.9	32859911
AllCCS	[M+NH4]+	136.6	32859911
AllCCS	[M+Na]+	137.7	32859911
AllCCS	[M-H]-	133.5	32859911
AllCCS	[M+Na-2H]-	135.7	32859911
AllCCS	[M+HCOO]-	138.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Aminoheptanoic acid	NCCCCCCC(O)=O	2175.1	Standard polar	33892256
7-Aminoheptanoic acid	NCCCCCCC(O)=O	1411.6	Standard non polar	33892256
7-Aminoheptanoic acid	NCCCCCCC(O)=O	1348.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Aminoheptanoic acid,2TMS,isomer #1	C[Si](C)(C)NCCCCCCC(=O)O[Si](C)(C)C	1588.4	Semi standard non polar	33892256
7-Aminoheptanoic acid,2TMS,isomer #1	C[Si](C)(C)NCCCCCCC(=O)O[Si](C)(C)C	1679.5	Standard non polar	33892256
7-Aminoheptanoic acid,2TMS,isomer #1	C[Si](C)(C)NCCCCCCC(=O)O[Si](C)(C)C	1715.7	Standard polar	33892256
7-Aminoheptanoic acid,2TMS,isomer #2	C[Si](C)(C)N(CCCCCCC(=O)O)[Si](C)(C)C	1779.2	Semi standard non polar	33892256
7-Aminoheptanoic acid,2TMS,isomer #2	C[Si](C)(C)N(CCCCCCC(=O)O)[Si](C)(C)C	1710.8	Standard non polar	33892256
7-Aminoheptanoic acid,2TMS,isomer #2	C[Si](C)(C)N(CCCCCCC(=O)O)[Si](C)(C)C	1958.3	Standard polar	33892256
7-Aminoheptanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCN([Si](C)(C)C)[Si](C)(C)C	1829.3	Semi standard non polar	33892256
7-Aminoheptanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCN([Si](C)(C)C)[Si](C)(C)C	1814.2	Standard non polar	33892256
7-Aminoheptanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCN([Si](C)(C)C)[Si](C)(C)C	1708.7	Standard polar	33892256
7-Aminoheptanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2065.7	Semi standard non polar	33892256
7-Aminoheptanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2050.9	Standard non polar	33892256
7-Aminoheptanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	1964.8	Standard polar	33892256
7-Aminoheptanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCCCC(=O)O)[Si](C)(C)C(C)(C)C	2181.5	Semi standard non polar	33892256
7-Aminoheptanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCCCC(=O)O)[Si](C)(C)C(C)(C)C	2101.0	Standard non polar	33892256
7-Aminoheptanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCCCC(=O)O)[Si](C)(C)C(C)(C)C	2101.7	Standard polar	33892256
7-Aminoheptanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2481.2	Semi standard non polar	33892256
7-Aminoheptanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2365.4	Standard non polar	33892256
7-Aminoheptanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2077.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Aminoheptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9000000000-7c4698bee50dfbea772b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Aminoheptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Aminoheptanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Aminoheptanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Aminoheptanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Aminoheptanoic acid GC-MS (TBDMS_1_2) - 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 - 7-Aminoheptanoic acid 10V, Positive-QTOF	splash10-003r-9600000000-86df05b4703b259f8a7f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminoheptanoic acid 20V, Positive-QTOF	splash10-053r-9100000000-ca188b5cc9aa7cc5f18f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminoheptanoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-5c8ed5d4abacbccd99aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminoheptanoic acid 10V, Negative-QTOF	splash10-0006-0900000000-41997e28aad0a3dcd629	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminoheptanoic acid 20V, Negative-QTOF	splash10-0006-0900000000-749d7951b59a27d45b0f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminoheptanoic acid 40V, Negative-QTOF	splash10-0006-9100000000-c705b3818ff14606d02f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

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

12991

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 7-Aminoheptanoic acid (HMDB0247233)

MOL for HMDB0247233 (7-Aminoheptanoic acid)

3D MOL for HMDB0247233 (7-Aminoheptanoic acid)

3D SDF for HMDB0247233 (7-Aminoheptanoic acid)

3D-SDF for HMDB0247233 (7-Aminoheptanoic acid)

PDB for HMDB0247233 (7-Aminoheptanoic acid)

3D PDB for HMDB0247233 (7-Aminoheptanoic acid)

SMILES for HMDB0247233 (7-Aminoheptanoic acid)

INCHI for HMDB0247233 (7-Aminoheptanoic acid)

Structure for HMDB0247233 (7-Aminoheptanoic acid)

3D Structure for HMDB0247233 (7-Aminoheptanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra