Hmdb loader

Showing metabocard for (S)-(-)-alpha-Methylbenzylamine (HMDB0341211)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:43:33 UTC
Update Date2022-09-22 18:34:39 UTC
HMDB IDHMDB0341211
Secondary Accession NumbersNone
Metabolite Identification
Common Name(S)-(-)-alpha-Methylbenzylamine
Description(1S)-1-phenylethanamine, also known as L-alpha-methylbenzylamine, belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group (1S)-1-phenylethanamine is a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341211 ((S)-(-)-alpha-Methylbenzylamine)


  Mrv1652306031609062D          

 10 10  0  0  1  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  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
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  1  0  0  0
M  END
Download

3D MOL for HMDB0341211 ((S)-(-)-alpha-Methylbenzylamine)

Download
3D SDF for HMDB0341211 ((S)-(-)-alpha-Methylbenzylamine)

  Mrv1652306031609062D          

 10 10  0  0  1  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  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
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0341211

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](C)(N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1

> <INCHI_KEY>
RQEUFEKYXDPUSK-ZETCQYMHSA-N

> <FORMULA>
C8H11N

> <MOLECULAR_WEIGHT>
121.183

> <EXACT_MASS>
121.089149358

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.128383517429564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-phenylethan-1-amine

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.5155892766666663

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.52481393576729

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
38.950199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-α-phenylethylamine

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for HMDB0341211 ((S)-(-)-alpha-Methylbenzylamine)
Download
PDB for HMDB0341211 ((S)-(-)-alpha-Methylbenzylamine)
HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   10  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    1    8    9   10                                             
CONECT    8    5    6    7                                                  
CONECT    9    7                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

Download
3D PDB for HMDB0341211 ((S)-(-)-alpha-Methylbenzylamine)
Download
SMILES for HMDB0341211 ((S)-(-)-alpha-Methylbenzylamine)
[H][C@@](C)(N)C1=CC=CC=C1
Download
INCHI for HMDB0341211 ((S)-(-)-alpha-Methylbenzylamine)
InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(-)-alpha-PhenethylamineChEBI
(AlphaS)-alpha-methylbenzenemethanamineChEBI
(S)-(-)-alpha-MethylbenzylamineChEBI
(S)-alpha-MethylbenzenemethanamineChEBI
L(-)-alpha-MethylbenzylamineChEBI
L-(-)-1-PhenylethylamineChEBI
L-(-)-alpha-PhenylethylamineChEBI
L-alpha-MethylbenzylamineChEBI
(-)-a-PhenethylamineGenerator
(-)-Α-phenethylamineGenerator
(AlphaS)-a-methylbenzenemethanamineGenerator
(AlphaS)-α-methylbenzenemethanamineGenerator
(S)-(-)-a-MethylbenzylamineGenerator
(S)-(-)-Α-methylbenzylamineGenerator
(S)-a-MethylbenzenemethanamineGenerator
(S)-Α-methylbenzenemethanamineGenerator
L(-)-a-MethylbenzylamineGenerator
L(-)-Α-methylbenzylamineGenerator
L-(-)-a-PhenylethylamineGenerator
L-(-)-Α-phenylethylamineGenerator
L-a-MethylbenzylamineGenerator
L-Α-methylbenzylamineGenerator
Chemical FormulaC8H11N
Average Molecular Weight121.183
Monoisotopic Molecular Weight121.089149358
IUPAC Name(1S)-1-phenylethan-1-amine
Traditional Name(S)-α-phenylethylamine
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(N)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1
InChI KeyRQEUFEKYXDPUSK-ZETCQYMHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmines  
Direct ParentAralkylamines  
Alternative Parents
Substituents
  • Aralkylamine
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Primary aliphatic amine
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP1.36ALOGPS
logP1.52ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)9.52ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.95 m³·mol⁻¹ChemAxon
Polarizability14.13 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Retention Times 
Not Available
Predicted Kovats Retention Indices
Not Available
Spectra
GC-MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-(-)-alpha-Methylbenzylamine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2022-08-08Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum
MS/MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-(-)-alpha-Methylbenzylamine  10V, Positive-QTOFsplash10-05fr-0900000000-c9d262cb8c31aebbb5872019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-(-)-alpha-Methylbenzylamine  20V, Positive-QTOFsplash10-05fr-1900000000-8d9a32725dd560f528602019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-(-)-alpha-Methylbenzylamine  40V, Positive-QTOFsplash10-0a4i-9700000000-bcd17c3f76f1c23076152019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-(-)-alpha-Methylbenzylamine  10V, Negative-QTOFsplash10-00di-0900000000-6f5156a9d2c3dbf44ab92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-(-)-alpha-Methylbenzylamine  20V, Negative-QTOFsplash10-00di-1900000000-6932727e42783d1676462019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-(-)-alpha-Methylbenzylamine  40V, Negative-QTOFsplash10-0fb9-9700000000-9cf44cfe1d047fdb41b12019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75818  
PDB IDNot Available
ChEBI ID35321  
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920  ]