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Showing metabocard for 1-Butylamine (HMDB0031321)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:42:18 UTC
Update Date2023-02-21 17:20:22 UTC
HMDB IDHMDB0031321
Secondary Accession Numbers
  • HMDB31321
Metabolite Identification
Common Name1-Butylamine
Description1-Butylamine, also known as 1-aminobutan or N-C4H9NH2, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Butylamine is a colourless liquid which acquires a yellow colour upon storage in air. 1-Butylamine is an ammonia and fishy tasting compound. 1-Butylamine has been detected, but not quantified, in several different foods, such as cocoa and cocoa products, brassicas, fishes, garden tomato, and milk and milk products. This could make 1-butylamine a potential biomarker for the consumption of these foods. It is one of the four isomeric amines of butane. It is known to have the fishy, ammonia-like odor common to amines. Found in mulberry leaves, kale, swede, tomato, wheat bread, cheeses, caviar, raw fatty fish, cooked chicken or beef, beer, cocoa, and other foodstuffs.
Structure
Data?1677000022
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031321 (1-Butylamine)

  Mrv1652303202019002D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
M  END
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3D MOL for HMDB0031321 (1-Butylamine)

HMDB0031321
     RDKit          3D
1-Butylamine
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.1765    0.2069    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    0.5524    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -0.7228    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -0.5474    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    0.3652   -0.5542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361    0.9729    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -0.7761    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996    0.0845   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    1.2574   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    0.9775    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -1.4530    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -1.1416   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288   -0.1818    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -1.5373    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    0.9212   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036    1.0221   -1.0107 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
M  END
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3D SDF for HMDB0031321 (1-Butylamine)

  Mrv1652303202019002D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
M  END
> <DATABASE_ID>
HMDB0031321

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3

> <INCHI_KEY>
HQABUPZFAYXKJW-UHFFFAOYSA-N

> <FORMULA>
C4H11N

> <MOLECULAR_WEIGHT>
73.1368

> <EXACT_MASS>
73.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.66287262827564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butan-1-amine

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.6984401493333334

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.205799730941068

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
23.7924

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butylamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031321 (1-Butylamine)

HMDB0031321
     RDKit          3D
1-Butylamine
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.1765    0.2069    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    0.5524    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -0.7228    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -0.5474    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    0.3652   -0.5542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361    0.9729    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -0.7761    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996    0.0845   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    1.2574   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    0.9775    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -1.4530    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -1.1416   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288   -0.1818    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -1.5373    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    0.9212   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036    1.0221   -1.0107 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
M  END
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PDB for HMDB0031321 (1-Butylamine)

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       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  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                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0031321 (1-Butylamine)

COMPND    HMDB0031321
HETATM    1  C1  UNL     1      -2.176   0.207   0.152  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.697   0.552   0.361  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.067  -0.723   0.194  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.558  -0.547   0.371  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.147   0.365  -0.554  1.00  0.00           N  
HETATM    6  H1  UNL     1      -2.836   0.973   0.590  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.375  -0.776   0.624  1.00  0.00           H  
HETATM    8  H3  UNL     1      -2.400   0.085  -0.928  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.441   1.257  -0.444  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.627   0.978   1.368  1.00  0.00           H  
HETATM   11  H6  UNL     1      -0.276  -1.453   0.939  1.00  0.00           H  
HETATM   12  H7  UNL     1      -0.108  -1.142  -0.803  1.00  0.00           H  
HETATM   13  H8  UNL     1       1.729  -0.182   1.402  1.00  0.00           H  
HETATM   14  H9  UNL     1       2.043  -1.537   0.249  1.00  0.00           H  
HETATM   15  H10 UNL     1       2.889   0.921  -0.080  1.00  0.00           H  
HETATM   16  H11 UNL     1       1.504   1.022  -1.011  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5   15   16
END
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SMILES for HMDB0031321 (1-Butylamine)

CCCCN
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INCHI for HMDB0031321 (1-Butylamine)

InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC4H11N
Average Molecular Weight73.1368
Monoisotopic Molecular Weight73.089149357
IUPAC Namebutan-1-amine
Traditional Namebutylamine
CAS Registry Number109-73-9
SMILES
CCCCN
InChI Identifier
InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
InChI KeyHQABUPZFAYXKJW-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 effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-50 °CNot Available
Boiling Point77.00 to 78.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 20 °CNot Available
LogP0.97Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03659
Phenol Explorer Compound IDNot Available
FooDB IDFDB003380
KNApSAcK IDC00050486
Chemspider ID7716
KEGG Compound IDNot Available
BioCyc IDBUTYLAMINE
BiGG IDNot Available
Wikipedia LinkN-Butylamine
METLIN IDNot Available
PubChem Compound8007
PDB IDLYT
ChEBI ID43799
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007671
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .