Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-27 00:32:45 UTC

Update Date

2022-09-22 18:34:33 UTC

HMDB ID

HMDB0242128

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Aminoheptanoic acid

Description

2-Aminoheptanoic acid, also known as alpha-aminoenanthic acid or a-aminoenanthate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a significant number of articles have been published on 2-Aminoheptanoic acid.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Aminoenanthic acid	ChEBI
Ahe	ChEBI
alpha-Aminoenanthic acid	ChEBI
2-Aminoenanthate	Generator
a-Aminoenanthate	Generator
a-Aminoenanthic acid	Generator
alpha-Aminoenanthate	Generator
Α-aminoenanthate	Generator
Α-aminoenanthic acid	Generator
2-Aminoheptanoate	Generator
2-Aminoheptanoic acid	Generator

Chemical Formula

C₇H₁₅NO₂

Average Molecular Weight

145.202

Monoisotopic Molecular Weight

145.110278727

IUPAC Name

2-aminoheptanoic acid

Traditional Name

DL-homonorleucine

CAS Registry Number

Not Available

SMILES

CCCCCC(N)C(O)=O

InChI Identifier

InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)

InChI Key

RDFMDVXONNIGBC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:64304 )
Amino fatty acids (LMFA01100015 )

Ontology

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	-1.4	ALOGPS
logP	-0.98	ChemAxon
logS	-0.81	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	9.53	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	5	ChemAxon
Refractivity	38.82 m³·mol⁻¹	ChemAxon
Polarizability	16.63 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]+	134.244	31661259
DarkChem	[M-H]-	128.924	31661259
DeepCCS	[M+H]+	138.89	30932474
DeepCCS	[M-H]-	135.957	30932474
DeepCCS	[M-2H]-	172.752	30932474
DeepCCS	[M+Na]+	147.515	30932474
AllCCS	[M+H]+	135.6	32859911
AllCCS	[M+H-H2O]+	131.5	32859911
AllCCS	[M+NH4]+	139.4	32859911
AllCCS	[M+Na]+	140.5	32859911
AllCCS	[M-H]-	132.3	32859911
AllCCS	[M+Na-2H]-	134.5	32859911
AllCCS	[M+HCOO]-	137.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Aminoheptanoic acid	CCCCCC(N)C(O)=O	2169.1	Standard polar	33892256
2-Aminoheptanoic acid	CCCCCC(N)C(O)=O	1252.6	Standard non polar	33892256
2-Aminoheptanoic acid	CCCCCC(N)C(O)=O	1320.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Aminoheptanoic acid,2TMS,isomer #1	CCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1421.9	Semi standard non polar	33892256
2-Aminoheptanoic acid,2TMS,isomer #1	CCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1448.0	Standard non polar	33892256
2-Aminoheptanoic acid,2TMS,isomer #1	CCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1546.3	Standard polar	33892256
2-Aminoheptanoic acid,2TMS,isomer #2	CCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1580.5	Semi standard non polar	33892256
2-Aminoheptanoic acid,2TMS,isomer #2	CCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1486.5	Standard non polar	33892256
2-Aminoheptanoic acid,2TMS,isomer #2	CCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1734.8	Standard polar	33892256
2-Aminoheptanoic acid,3TMS,isomer #1	CCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1644.2	Semi standard non polar	33892256
2-Aminoheptanoic acid,3TMS,isomer #1	CCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1573.8	Standard non polar	33892256
2-Aminoheptanoic acid,3TMS,isomer #1	CCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1556.8	Standard polar	33892256
2-Aminoheptanoic acid,2TBDMS,isomer #1	CCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	1846.2	Semi standard non polar	33892256
2-Aminoheptanoic acid,2TBDMS,isomer #1	CCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	1850.3	Standard non polar	33892256
2-Aminoheptanoic acid,2TBDMS,isomer #1	CCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	1845.5	Standard polar	33892256
2-Aminoheptanoic acid,2TBDMS,isomer #2	CCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1991.1	Semi standard non polar	33892256
2-Aminoheptanoic acid,2TBDMS,isomer #2	CCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1913.0	Standard non polar	33892256
2-Aminoheptanoic acid,2TBDMS,isomer #2	CCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1943.4	Standard polar	33892256
2-Aminoheptanoic acid,3TBDMS,isomer #1	CCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2288.5	Semi standard non polar	33892256
2-Aminoheptanoic acid,3TBDMS,isomer #1	CCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2168.2	Standard non polar	33892256
2-Aminoheptanoic acid,3TBDMS,isomer #1	CCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1957.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminoheptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ffx-9100000000-a29e291527c50113b948	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminoheptanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0fdk-9500000000-791b373c435298b3e505	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminoheptanoic 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 - 2-Aminoheptanoic acid 10V, Negative-QTOF	splash10-0006-0900000000-ceed01cda8d99780b168	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanoic acid 20V, Negative-QTOF	splash10-002f-1900000000-4e06022d5f9781a32593	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanoic acid 40V, Negative-QTOF	splash10-00di-9200000000-873424ee7568b0d95f4d	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-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 - 2-Aminoheptanoic acid 20V, Negative-QTOF	splash10-0006-1900000000-6ef96afe3b4a48c7a5c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanoic acid 40V, Negative-QTOF	splash10-0006-9000000000-d948d5d95ae14e701f57	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanoic acid 10V, Positive-QTOF	splash10-0ufs-0900000000-c5811a919fe3474e6330	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanoic acid 20V, Positive-QTOF	splash10-0udi-5900000000-abef1eb897195ca9772a	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanoic acid 40V, Positive-QTOF	splash10-0596-9000000000-03f0cf9aeb5776148efe	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanoic acid 10V, Positive-QTOF	splash10-0a4j-8900000000-4bd5862fa6e70c232588	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanoic acid 20V, Positive-QTOF	splash10-0a59-9100000000-3feaac28341d37089d9f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanoic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-c63fcc42023c21e80225	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)	2021-09-25	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
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
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
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

198338

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

227939

PDB ID

Not Available

ChEBI ID

64304

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for 2-Aminoheptanoic acid (HMDB0242128)

MOL for HMDB0242128 (2-Aminoheptanoic acid)

3D MOL for HMDB0242128 (2-Aminoheptanoic acid)

3D SDF for HMDB0242128 (2-Aminoheptanoic acid)

3D-SDF for HMDB0242128 (2-Aminoheptanoic acid)

PDB for HMDB0242128 (2-Aminoheptanoic acid)

3D PDB for HMDB0242128 (2-Aminoheptanoic acid)

SMILES for HMDB0242128 (2-Aminoheptanoic acid)

INCHI for HMDB0242128 (2-Aminoheptanoic acid)

Structure for HMDB0242128 (2-Aminoheptanoic acid)

3D Structure for HMDB0242128 (2-Aminoheptanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra