Hmdb loader

Showing metabocard for Octylamine (HMDB0255916)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:54:10 UTC
Update Date2021-09-26 23:11:10 UTC
HMDB IDHMDB0255916
Secondary Accession NumbersNone
Metabolite Identification
Common NameOctylamine
Descriptionoctan-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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255916 (Octylamine)


  Mrv0541 09041212402D          

  9  8  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255916 (Octylamine)

HMDB0255916
     RDKit          3D
Octylamine
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.0811    1.3494   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -0.1276   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696   -0.9160    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -0.5749   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -1.4203    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -1.2077   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    0.2460    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229    0.4927   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    1.8907   -0.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907    1.9156   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    1.6763   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    1.5457    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -0.3629   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -0.4366   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -0.6400    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952   -1.9945    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    0.5268   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -0.7518   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -2.4690    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -1.1626    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099   -1.8515    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -1.4783   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    0.4867    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    0.8780   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   -0.1217    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.1491   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    1.9679    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    2.3905   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
M  END
Download

3D SDF for HMDB0255916 (Octylamine)


  Mrv0541 09041212402D          

  9  8  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255916

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCN

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

> <INCHI_KEY>
IOQPZZOEVPZRBK-UHFFFAOYSA-N

> <FORMULA>
C8H19N

> <MOLECULAR_WEIGHT>
129.2432

> <EXACT_MASS>
129.151749613

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.88146929522613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octan-1-amine

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.4767148093333327

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.20549737456187

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
42.1964

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0255916 (Octylamine)

HMDB0255916
     RDKit          3D
Octylamine
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.0811    1.3494   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -0.1276   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696   -0.9160    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -0.5749   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -1.4203    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -1.2077   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    0.2460    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229    0.4927   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    1.8907   -0.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907    1.9156   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    1.6763   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    1.5457    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -0.3629   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -0.4366   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -0.6400    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952   -1.9945    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    0.5268   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -0.7518   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -2.4690    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -1.1626    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099   -1.8515    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -1.4783   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    0.4867    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    0.8780   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   -0.1217    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.1491   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    1.9679    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    2.3905   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
M  END
Download

PDB for HMDB0255916 (Octylamine)

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
Download

3D PDB for HMDB0255916 (Octylamine)

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
Download

SMILES for HMDB0255916 (Octylamine)

CCCCCCCCN
Download

INCHI for HMDB0255916 (Octylamine)

InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-AminooctaneChEBI
1-OctanamineChEBI
MonoctylamineChEBI
N-OctylamineChEBI
OctylamineChEBI
Octylamine hydrobromideMeSH
Octylamine hydrochlorideMeSH
Chemical FormulaC8H19N
Average Molecular Weight129.2432
Monoisotopic Molecular Weight129.151749613
IUPAC Nameoctan-1-amine
Traditional Nameoctylamine
CAS Registry NumberNot Available
SMILES
CCCCCCCCN
InChI Identifier
InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3
InChI KeyIOQPZZOEVPZRBK-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.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.24ALOGPS
logP2.48ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity42.2 m³·mol⁻¹ChemAxon
Polarizability17.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+137.15430932474
DeepCCS[M-H]-134.72530932474
DeepCCS[M-2H]-170.77330932474
DeepCCS[M+Na]+145.77230932474
AllCCS[M+H]+132.332859911
AllCCS[M+H-H2O]+128.232859911
AllCCS[M+NH4]+136.232859911
AllCCS[M+Na]+137.332859911
AllCCS[M-H]-135.032859911
AllCCS[M+Na-2H]-137.732859911
AllCCS[M+HCOO]-140.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OctylamineCCCCCCCCN1297.8Standard polar33892256
OctylamineCCCCCCCCN1022.3Standard non polar33892256
OctylamineCCCCCCCCN1033.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Octylamine,1TMS,isomer #1CCCCCCCCN[Si](C)(C)C1238.3Semi standard non polar33892256
Octylamine,1TMS,isomer #1CCCCCCCCN[Si](C)(C)C1263.1Standard non polar33892256
Octylamine,1TMS,isomer #1CCCCCCCCN[Si](C)(C)C1353.1Standard polar33892256
Octylamine,2TMS,isomer #1CCCCCCCCN([Si](C)(C)C)[Si](C)(C)C1513.9Semi standard non polar33892256
Octylamine,2TMS,isomer #1CCCCCCCCN([Si](C)(C)C)[Si](C)(C)C1504.8Standard non polar33892256
Octylamine,2TMS,isomer #1CCCCCCCCN([Si](C)(C)C)[Si](C)(C)C1402.9Standard polar33892256
Octylamine,1TBDMS,isomer #1CCCCCCCCN[Si](C)(C)C(C)(C)C1477.0Semi standard non polar33892256
Octylamine,1TBDMS,isomer #1CCCCCCCCN[Si](C)(C)C(C)(C)C1449.8Standard non polar33892256
Octylamine,1TBDMS,isomer #1CCCCCCCCN[Si](C)(C)C(C)(C)C1508.6Standard polar33892256
Octylamine,2TBDMS,isomer #1CCCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1922.7Semi standard non polar33892256
Octylamine,2TBDMS,isomer #1CCCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1858.5Standard non polar33892256
Octylamine,2TBDMS,isomer #1CCCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1667.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Octylamine GC-MS (2 TMS)splash10-00di-2900000000-72e024e2da229142c5f52014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-df72873a003d2d9f698b2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octylamine 10V, Positive-QTOFsplash10-01q9-0900000000-83b862e3ffbda45230a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octylamine 20V, Positive-QTOFsplash10-03di-4900000000-a4015f9621b360d878802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octylamine 40V, Positive-QTOFsplash10-052f-9000000000-4ed6060447bc2527e91d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octylamine 10V, Negative-QTOFsplash10-004i-0900000000-15c104afcf62af9eb5512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octylamine 20V, Negative-QTOFsplash10-004i-1900000000-c161bf72810a4124ed082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octylamine 40V, Negative-QTOFsplash10-03fv-9200000000-ea31c67398bb969744b62016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7851
KEGG Compound IDC01740
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID7728
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1270721
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]