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Showing metabocard for Amylamine (HMDB0248371)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:40:24 UTC
Update Date2021-09-26 22:58:36 UTC
HMDB IDHMDB0248371
Secondary Accession NumbersNone
Metabolite Identification
Common NameAmylamine
DescriptionAmylamine, also known as 1-pentylamine or 1-aminopentane, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Amylamine is an ammoniacal and fishy tasting compound. Amylamine is found, on average, in the highest concentration within a few different foods, such as yellow bell peppers (Capsicum annuum), red bell peppers (Capsicum annuum), and peppers (Capsicum annuum) and in a lower concentration in white cabbages (Brassica oleracea L. var. capitata L. f. alba DC.), apples (Malus pumila), and cabbages (Brassica oleracea var. capitata). Amylamine has also been detected, but not quantified in, a few different foods, such as spinaches (Spinacia oleracea), white wine, and wild celeries (Apium graveolens). This could make amylamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Amylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Amylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Amylamine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248371 (Amylamine)


  Mrv1652303202019002D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for HMDB0248371 (Amylamine)

HMDB0248371
     RDKit          3D
Amylamine
 19 18  0  0  0  0  0  0  0  0999 V2000
    1.4751    0.7829    1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -0.1920   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.4410   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.9776   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -0.1648    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    1.1035    0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    1.4990    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    1.3348    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276    0.2788    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    0.0484   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218   -1.1948    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    0.4304   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -1.2461   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -1.9256    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -1.3706   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -0.7367    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -0.0656    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618    1.0178   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518    1.8191    0.8191 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
M  END
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3D SDF for HMDB0248371 (Amylamine)


  Mrv1652303202019002D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248371

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3

> <INCHI_KEY>
DPBLXKKOBLCELK-UHFFFAOYSA-N

> <FORMULA>
C5H13N

> <MOLECULAR_WEIGHT>
87.1634

> <EXACT_MASS>
87.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
11.680418726738788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentan-1-amine

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.1430088143333337

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.205502377029477

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
28.3934

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248371 (Amylamine)

HMDB0248371
     RDKit          3D
Amylamine
 19 18  0  0  0  0  0  0  0  0999 V2000
    1.4751    0.7829    1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -0.1920   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.4410   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.9776   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -0.1648    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    1.1035    0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    1.4990    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    1.3348    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276    0.2788    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    0.0484   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218   -1.1948    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    0.4304   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -1.2461   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -1.9256    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -1.3706   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -0.7367    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -0.0656    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618    1.0178   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518    1.8191    0.8191 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
M  END
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PDB for HMDB0248371 (Amylamine)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.311   2.104   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                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0248371 (Amylamine)

COMPND    HMDB0248371
HETATM    1  C1  UNL     1       1.475   0.783   1.015  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.663  -0.192  -0.075  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.531  -0.441  -1.007  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.701  -0.978  -0.389  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.426  -0.165   0.604  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.915   1.104   0.069  1.00  0.00           N  
HETATM    7  H1  UNL     1       0.674   1.499   0.762  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.452   1.335   1.163  1.00  0.00           H  
HETATM    9  H3  UNL     1       1.328   0.279   1.997  1.00  0.00           H  
HETATM   10  H4  UNL     1       2.614   0.048  -0.618  1.00  0.00           H  
HETATM   11  H5  UNL     1       1.922  -1.195   0.406  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.342   0.430  -1.685  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.894  -1.246  -1.725  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.387  -1.926   0.159  1.00  0.00           H  
HETATM   15  H9  UNL     1      -1.424  -1.371  -1.145  1.00  0.00           H  
HETATM   16  H10 UNL     1      -2.384  -0.737   0.832  1.00  0.00           H  
HETATM   17  H11 UNL     1      -0.944  -0.066   1.590  1.00  0.00           H  
HETATM   18  H12 UNL     1      -2.862   1.018  -0.353  1.00  0.00           H  
HETATM   19  H13 UNL     1      -1.852   1.819   0.819  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6   18   19
END
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SMILES for HMDB0248371 (Amylamine)

CCCCCN
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INCHI for HMDB0248371 (Amylamine)

InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-AminopentaneChEBI
1-PentanamineChEBI
1-PentylamineChEBI
CH3(CH2)4nh2ChEBI
Me(CH2)4nh2ChEBI
MonoamylamineChEBI
N-AmNH2ChEBI
N-AmylamineChEBI
N-C5H11NH2ChEBI
N-PentylamineChEBI
NorleucamineChEBI
PentylamineChEBI
N-Amylamine sulfate (2:1)MeSH
Amylamine hydrochlorideMeSH
N-Amylamine hydrochlorideMeSH
Chemical FormulaC5H13N
Average Molecular Weight87.1634
Monoisotopic Molecular Weight87.104799421
IUPAC Namepentan-1-amine
Traditional Nameamylamine
CAS Registry NumberNot Available
SMILES
CCCCCN
InChI Identifier
InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3
InChI KeyDPBLXKKOBLCELK-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
Source
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
logP1.39ALOGPS
logP1.14ChemAxon
logS-0.69ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.39 m³·mol⁻¹ChemAxon
Polarizability11.68 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]+123.53930932474
DeepCCS[M-H]-121.61930932474
DeepCCS[M-2H]-157.04230932474
DeepCCS[M+Na]+131.60930932474
AllCCS[M+H]+122.632859911
AllCCS[M+H-H2O]+118.232859911
AllCCS[M+NH4]+126.832859911
AllCCS[M+Na]+128.032859911
AllCCS[M-H]-130.432859911
AllCCS[M+Na-2H]-135.032859911
AllCCS[M+HCOO]-140.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AmylamineCCCCCN1014.2Standard polar33892256
AmylamineCCCCCN695.2Standard non polar33892256
AmylamineCCCCCN720.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Amylamine,1TMS,isomer #1CCCCCN[Si](C)(C)C954.7Semi standard non polar33892256
Amylamine,1TMS,isomer #1CCCCCN[Si](C)(C)C973.7Standard non polar33892256
Amylamine,1TMS,isomer #1CCCCCN[Si](C)(C)C1052.0Standard polar33892256
Amylamine,2TMS,isomer #1CCCCCN([Si](C)(C)C)[Si](C)(C)C1232.8Semi standard non polar33892256
Amylamine,2TMS,isomer #1CCCCCN([Si](C)(C)C)[Si](C)(C)C1208.0Standard non polar33892256
Amylamine,2TMS,isomer #1CCCCCN([Si](C)(C)C)[Si](C)(C)C1139.5Standard polar33892256
Amylamine,1TBDMS,isomer #1CCCCCN[Si](C)(C)C(C)(C)C1189.0Semi standard non polar33892256
Amylamine,1TBDMS,isomer #1CCCCCN[Si](C)(C)C(C)(C)C1163.5Standard non polar33892256
Amylamine,1TBDMS,isomer #1CCCCCN[Si](C)(C)C(C)(C)C1232.7Standard polar33892256
Amylamine,2TBDMS,isomer #1CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1620.5Semi standard non polar33892256
Amylamine,2TBDMS,isomer #1CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1585.9Standard non polar33892256
Amylamine,2TBDMS,isomer #1CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1415.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Amylamine EI-B (Non-derivatized)splash10-001i-9000000000-859df44a2273d5f6066d2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-bae0052c71c8b6f6d5872021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-df85fcbed825d3ed06e32015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylamine 10V, Positive-QTOFsplash10-0079-9000000000-68b958c4418d977f8c672016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylamine 20V, Positive-QTOFsplash10-00di-9000000000-1a02a077aaa23e49bbfe2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylamine 40V, Positive-QTOFsplash10-006x-9000000000-ae399c5a5a2197468a612016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylamine 10V, Negative-QTOFsplash10-000i-9000000000-664f0295026ead103a3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylamine 20V, Negative-QTOFsplash10-000i-9000000000-9031c9dce2a54d22f72d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylamine 40V, Negative-QTOFsplash10-05mx-9000000000-20f13ec76ad21698d3712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylamine 10V, Positive-QTOFsplash10-00dl-9000000000-3c717fc8a4082f84595b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylamine 20V, Positive-QTOFsplash10-0006-9000000000-605ff5db912ffdee40b82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylamine 40V, Positive-QTOFsplash10-0006-9000000000-6044846b52641eddc2732021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylamine 10V, Negative-QTOFsplash10-000i-9000000000-0e6389f56f4ad86f74ff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylamine 20V, Negative-QTOFsplash10-0019-9000000000-1f1fc5ab152b8618b6172021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amylamine 40V, Negative-QTOFsplash10-0006-9000000000-b62de9ccf9199bfa43fa2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 IDDB02045
Phenol Explorer Compound IDNot Available
FooDB IDFDB010039
KNApSAcK IDC00050469
Chemspider ID7769
KEGG Compound IDNot Available
BioCyc IDCPD-3681
BiGG IDNot Available
Wikipedia LinkPentylamine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID74848
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1220111
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 ]