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Showing metabocard for Benzylamine (HMDB0033871)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 18:38:40 UTC
Update Date2023-02-21 17:23:43 UTC
HMDB IDHMDB0033871
Secondary Accession Numbers
  • HMDB33871
Metabolite Identification
Common NameBenzylamine
DescriptionBenzylamine, also known as a-aminotoluene or moringine, belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. Benzylamine is found, on average, in the highest concentration within a few different foods, such as corns, white cabbages, and cabbages and in a lower concentration in wild carrots, carrots, and apples. Benzylamine has also been detected, but not quantified, in several different foods, such as common chokecherries, black cabbages, macadamia nut (m. tetraphylla), ginsengs, and lettuces. This could make benzylamine a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033871 (Benzylamine)

  Mrv1652305271900042D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0033871 (Benzylamine)

HMDB0033871
     RDKit          3D
Benzylamine
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.6786    0.2047   -0.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -0.0221    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -0.0121    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    1.1412    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    1.1382   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -0.0251   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -1.1793   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827   -1.1744   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    0.8169   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.7452   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873   -0.9298    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    0.8476    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    2.0696    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    2.0545   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -0.0150   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -2.0954   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -2.0743   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0033871 (Benzylamine)

  Mrv1652305271900042D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033871

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2

> <INCHI_KEY>
WGQKYBSKWIADBV-UHFFFAOYSA-N

> <FORMULA>
C7H9N

> <MOLECULAR_WEIGHT>
107.1531

> <EXACT_MASS>
107.073499293

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.319635108924267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylmethanamine

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.0990142520000001

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.297883284870338

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
34.5314

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzylamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033871 (Benzylamine)

HMDB0033871
     RDKit          3D
Benzylamine
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.6786    0.2047   -0.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -0.0221    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -0.0121    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    1.1412    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    1.1382   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -0.0251   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -1.1793   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827   -1.1744   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    0.8169   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.7452   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873   -0.9298    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    0.8476    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    2.0696    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    2.0545   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -0.0150   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -2.0954   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -2.0743   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0033871 (Benzylamine)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    7    8                                                       
CONECT    7    4    5    6                                                  
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0033871 (Benzylamine)

COMPND    HMDB0033871
HETATM    1  N1  UNL     1       2.679   0.205  -0.225  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.733  -0.022   0.845  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.326  -0.012   0.358  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.430   1.141   0.308  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.734   1.138  -0.145  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.342  -0.025  -0.571  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.586  -1.179  -0.522  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.283  -1.174  -0.068  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.283   0.817  -0.967  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.907  -0.745  -0.623  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.987  -0.930   1.407  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.827   0.848   1.539  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.046   2.070   0.645  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.330   2.054  -0.183  1.00  0.00           H  
HETATM   15  H7  UNL     1      -3.365  -0.015  -0.925  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.042  -2.095  -0.849  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.324  -2.074  -0.023  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3   11   12
CONECT    3    4    4    8
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8   17
END
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SMILES for HMDB0033871 (Benzylamine)

NCC1=CC=CC=C1
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INCHI for HMDB0033871 (Benzylamine)

InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC7H9N
Average Molecular Weight107.1531
Monoisotopic Molecular Weight107.073499293
IUPAC Namephenylmethanamine
Traditional Namebenzylamine
CAS Registry Number100-46-9
SMILES
NCC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
InChI KeyWGQKYBSKWIADBV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylmethylamines
Alternative Parents
Substituents
  • Phenylmethylamine
  • Benzylamine
  • Aralkylamine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point10 °CNot Available
Boiling Point185.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 20 °CNot Available
LogP1.09Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
UrineDetected and Quantified<1 nmol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02464
Phenol Explorer Compound IDNot Available
FooDB IDFDB012059
KNApSAcK IDC00043309
Chemspider ID7223
KEGG Compound IDC15562
BioCyc IDBENZYLAMINE
BiGG IDNot Available
Wikipedia LinkBenzylamine
METLIN IDNot Available
PubChem Compound7504
PDB IDABN
ChEBI ID40538
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1222661
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Iffiu-Soltesz' Z, Prevot D, Gres S, Bour S, Szoko E, Knauf C, Burcelin R, Fernandez-Quintela A, Lomba A, Milagro FI, Carpene C: Influence of acute and chronic administration of benzylamine on glucose tolerance in diabetic and obese mice fed on very high-fat diet. J Physiol Biochem. 2007 Dec;63(4):305-15. [PubMed:18457006 ]
  2. Ramirez F, Shiuan D, Tu SI, Marecek JF: Differential effects on energy transduction processes by fluorescamine derivatives in rat liver mitochondria. Biochemistry. 1980 Apr 29;19(9):1928-33. [PubMed:6445750 ]
  3. Nussbaumer P, Dorfstatter G, Grassberger MA, Leitner I, Meingassner JG, Thirring K, Stutz A: Synthesis and structure-activity relationships of phenyl-substituted benzylamine antimycotics: a novel benzylbenzylamine antifungal agent for systemic treatment. J Med Chem. 1993 Jul 23;36(15):2115-20. [PubMed:8340915 ]
  4. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. Trypsin-1
General function:
Involved in serine-type endopeptidase activity
Specific function:
Has activity against the synthetic substrates Boc-Phe- Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val- Pro-Arg-Mec. The single-chain form is more active than the two- chain form against all of these substrates
Gene Name:
PRSS1
Uniprot ID:
P07477
Molecular weight:
26557.9
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
Enzyme Details
2. Trypsin-2
General function:
Involved in serine-type endopeptidase activity
Specific function:
Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa
Gene Name:
PRSS2
Uniprot ID:
P07478
Molecular weight:
26487.6
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]