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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:54:10 UTC

Update Date

2021-09-26 23:11:10 UTC

HMDB ID

HMDB0255916

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Octylamine

Description

octan-1-amine, also known as monoctylamine or 1-aminooctane, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. octan-1-amine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on octan-1-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Octylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Octylamine 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

COMPND    HMDB0255916
HETATM    1  C1  UNL     1      -3.081   1.349  -0.330  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.356  -0.128  -0.523  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.270  -0.916   0.166  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.894  -0.575  -0.426  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.098  -1.420   0.340  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.520  -1.208  -0.124  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.891   0.246   0.072  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.323   0.493  -0.383  1.00  0.00           C  
HETATM    9  N1  UNL     1       3.602   1.891  -0.167  1.00  0.00           N  
HETATM   10  H1  UNL     1      -3.991   1.916  -0.623  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.259   1.676  -0.967  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.813   1.546   0.726  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.323  -0.363  -1.606  1.00  0.00           H  
HETATM   14  H5  UNL     1      -4.314  -0.437  -0.089  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.213  -0.640   1.241  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.395  -1.995   0.082  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.742   0.527  -0.229  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.871  -0.752  -1.510  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.227  -2.469   0.233  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.030  -1.163   1.411  1.00  0.00           H  
HETATM   21  H12 UNL     1       2.210  -1.851   0.453  1.00  0.00           H  
HETATM   22  H13 UNL     1       1.633  -1.478  -1.177  1.00  0.00           H  
HETATM   23  H14 UNL     1       1.778   0.487   1.149  1.00  0.00           H  
HETATM   24  H15 UNL     1       1.226   0.878  -0.577  1.00  0.00           H  
HETATM   25  H16 UNL     1       4.005  -0.122   0.265  1.00  0.00           H  
HETATM   26  H17 UNL     1       3.477   0.149  -1.407  1.00  0.00           H  
HETATM   27  H18 UNL     1       4.639   1.968   0.054  1.00  0.00           H  
HETATM   28  H19 UNL     1       3.377   2.391  -1.050  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   27   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Aminooctane	ChEBI
1-Octanamine	ChEBI
Monoctylamine	ChEBI
N-Octylamine	ChEBI
Octylamine	ChEBI
Octylamine hydrobromide	MeSH
Octylamine hydrochloride	MeSH

Chemical Formula

C₈H₁₉N

Average Molecular Weight

129.2432

Monoisotopic Molecular Weight

129.151749613

IUPAC Name

octan-1-amine

Traditional Name

octylamine

CAS Registry Number

Not Available

SMILES

CCCCCCCCN

InChI Identifier

InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3

InChI Key

IOQPZZOEVPZRBK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary aliphatic amine (CHEBI:7728 )

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	3.24	ALOGPS
logP	2.48	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	42.2 m³·mol⁻¹	ChemAxon
Polarizability	17.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	137.154	30932474
DeepCCS	[M-H]-	134.725	30932474
DeepCCS	[M-2H]-	170.773	30932474
DeepCCS	[M+Na]+	145.772	30932474
AllCCS	[M+H]+	132.3	32859911
AllCCS	[M+H-H2O]+	128.2	32859911
AllCCS	[M+NH4]+	136.2	32859911
AllCCS	[M+Na]+	137.3	32859911
AllCCS	[M-H]-	135.0	32859911
AllCCS	[M+Na-2H]-	137.7	32859911
AllCCS	[M+HCOO]-	140.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octylamine	CCCCCCCCN	1297.8	Standard polar	33892256
Octylamine	CCCCCCCCN	1022.3	Standard non polar	33892256
Octylamine	CCCCCCCCN	1033.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Octylamine,1TMS,isomer #1	CCCCCCCCN[Si](C)(C)C	1238.3	Semi standard non polar	33892256
Octylamine,1TMS,isomer #1	CCCCCCCCN[Si](C)(C)C	1263.1	Standard non polar	33892256
Octylamine,1TMS,isomer #1	CCCCCCCCN[Si](C)(C)C	1353.1	Standard polar	33892256
Octylamine,2TMS,isomer #1	CCCCCCCCN([Si](C)(C)C)[Si](C)(C)C	1513.9	Semi standard non polar	33892256
Octylamine,2TMS,isomer #1	CCCCCCCCN([Si](C)(C)C)[Si](C)(C)C	1504.8	Standard non polar	33892256
Octylamine,2TMS,isomer #1	CCCCCCCCN([Si](C)(C)C)[Si](C)(C)C	1402.9	Standard polar	33892256
Octylamine,1TBDMS,isomer #1	CCCCCCCCN[Si](C)(C)C(C)(C)C	1477.0	Semi standard non polar	33892256
Octylamine,1TBDMS,isomer #1	CCCCCCCCN[Si](C)(C)C(C)(C)C	1449.8	Standard non polar	33892256
Octylamine,1TBDMS,isomer #1	CCCCCCCCN[Si](C)(C)C(C)(C)C	1508.6	Standard polar	33892256
Octylamine,2TBDMS,isomer #1	CCCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1922.7	Semi standard non polar	33892256
Octylamine,2TBDMS,isomer #1	CCCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1858.5	Standard non polar	33892256
Octylamine,2TBDMS,isomer #1	CCCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1667.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Octylamine GC-MS (2 TMS)	splash10-00di-2900000000-72e024e2da229142c5f5	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-df72873a003d2d9f698b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octylamine 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 - Octylamine 10V, Positive-QTOF	splash10-01q9-0900000000-83b862e3ffbda45230a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octylamine 20V, Positive-QTOF	splash10-03di-4900000000-a4015f9621b360d87880	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octylamine 40V, Positive-QTOF	splash10-052f-9000000000-4ed6060447bc2527e91d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octylamine 10V, Negative-QTOF	splash10-004i-0900000000-15c104afcf62af9eb551	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octylamine 20V, Negative-QTOF	splash10-004i-1900000000-c161bf72810a4124ed08	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octylamine 40V, Negative-QTOF	splash10-03fv-9200000000-ea31c67398bb969744b6	2016-08-03	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

7851

KEGG Compound ID

C01740

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

7728

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1270721

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 Octylamine (HMDB0255916)

MOL for HMDB0255916 (Octylamine)

3D MOL for HMDB0255916 (Octylamine)

3D SDF for HMDB0255916 (Octylamine)

3D-SDF for HMDB0255916 (Octylamine)

PDB for HMDB0255916 (Octylamine)

3D PDB for HMDB0255916 (Octylamine)

SMILES for HMDB0255916 (Octylamine)

INCHI for HMDB0255916 (Octylamine)

Structure for HMDB0255916 (Octylamine)

3D Structure for HMDB0255916 (Octylamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra