Hmdb loader

Showing metabocard for Phenylethanolaminium (HMDB0062626)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:51:16 UTC
Update Date2022-03-07 03:17:57 UTC
HMDB IDHMDB0062626
Secondary Accession Numbers
  • HMDB62626
Metabolite Identification
Common NamePhenylethanolaminium
Descriptionphenylethanolaminium 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. phenylethanolaminium is a very strong basic compound (based on its pKa). An ammonium ion that is the conjugate acid of phenylethanolaminium arising from protonation of the primary amino group; major species at pH 7.3.
Structure
Data?1563866338
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062626 (Phenylethanolaminium)


  Mrv1652308011612102D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    1.4289    2.4750    0.0000 O   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  CHG  1   1   1
M  END
Download

3D MOL for HMDB0062626 (Phenylethanolaminium)

HMDB0062626
     RDKit          3D
Phenylethanolaminium
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.0622    1.1972   -0.2035 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.0645   -0.1810   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -0.9959    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -2.3311   -0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050   -0.4274    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -0.6382   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -0.0779   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    0.6856    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932    0.9023    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    0.3419    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864    1.8397   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    1.4302    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    1.4506    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -0.3686   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -0.6080   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -0.9195    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -2.9476    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -1.2346   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.2515   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    1.1244    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.5040    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    0.5053    2.0295 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  CHG  1   1   1
M  END
Download

3D SDF for HMDB0062626 (Phenylethanolaminium)


  Mrv1652308011612102D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    1.4289    2.4750    0.0000 O   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
HMDB0062626

> <DATABASE_NAME>
hmdb

> <SMILES>
[NH3+]CC(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1

> <INCHI_KEY>
ULSIYEODSMZIPX-UHFFFAOYSA-O

> <FORMULA>
C8H12NO

> <MOLECULAR_WEIGHT>
138.189

> <EXACT_MASS>
138.091340431

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.507837582032192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-phenylethan-1-aminium

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
0.46867930999999985

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.12832574116739

> <JCHEM_PKA_STRONGEST_BASIC>
9.128712325389454

> <JCHEM_POLAR_SURFACE_AREA>
47.870000000000005

> <JCHEM_REFRACTIVITY>
51.78670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylethanolaminium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062626 (Phenylethanolaminium)

HMDB0062626
     RDKit          3D
Phenylethanolaminium
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.0622    1.1972   -0.2035 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.0645   -0.1810   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -0.9959    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -2.3311   -0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050   -0.4274    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -0.6382   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -0.0779   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    0.6856    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932    0.9023    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    0.3419    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864    1.8397   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    1.4302    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    1.4506    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -0.3686   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -0.6080   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -0.9195    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -2.9476    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -1.2346   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.2515   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    1.1244    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.5040    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    0.5053    2.0295 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  CHG  1   1   1
M  END
Download

PDB for HMDB0062626 (Phenylethanolaminium)

HEADER    PROTEIN                                 01-AUG-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-16         0                                  
HETATM    1  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+1
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0062626 (Phenylethanolaminium)

COMPND    HMDB0062626
HETATM    1  N1  UNL     1      -2.062   1.197  -0.204  1.00  0.00           N1+
HETATM    2  C1  UNL     1      -2.064  -0.181  -0.577  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.061  -0.996   0.247  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.093  -2.331  -0.146  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.305  -0.427   0.154  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.121  -0.638  -0.951  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.392  -0.078  -0.976  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.889   0.686   0.053  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.093   0.902   1.152  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.837   0.342   1.164  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.286   1.840  -1.019  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.808   1.430   0.514  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.138   1.451   0.198  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.932  -0.369  -1.655  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.067  -0.608  -0.314  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.400  -0.920   1.300  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.043  -2.948   0.643  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.769  -1.235  -1.787  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.026  -0.251  -1.854  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.892   1.124   0.026  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.437   1.504   2.004  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.195   0.505   2.030  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    5   16
CONECT    4   17
CONECT    5    6    6   10
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   22
END
Download

SMILES for HMDB0062626 (Phenylethanolaminium)

[NH3+]CC(O)C1=CC=CC=C1
Download

INCHI for HMDB0062626 (Phenylethanolaminium)

InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Ammonio-1-phenylethanolChEBI
2-Azaniumyl-1-phenylethanolChEBI
2-Hydroxy-2-phenylethan-1-aminiumChEBI
PhenylethanolamineChEBI
Phenylethanolaminium cationChEBI
Chemical FormulaC8H12NO
Average Molecular Weight138.189
Monoisotopic Molecular Weight138.091340431
IUPAC Name2-hydroxy-2-phenylethan-1-aminium
Traditional Namephenylethanolaminium
CAS Registry NumberNot Available
SMILES
[NH3+]CC(O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1
InChI KeyULSIYEODSMZIPX-UHFFFAOYSA-O
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
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary amine
  • Organooxygen compound
  • Primary aliphatic amine
  • Alcohol
  • Organic cation
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility3.96 g/lALOGPS
LogP-1.87ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.9ALOGPS
logP0.47ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)14.13ChemAxon
pKa (Strongest Basic)9.13ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area47.87 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.79 m³·mol⁻¹ChemAxon
Polarizability15.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+127.08730932474
DeepCCS[M-H]-124.47130932474
DeepCCS[M-2H]-160.5230932474
DeepCCS[M+Na]+135.22330932474
AllCCS[M+H]+129.132859911
AllCCS[M+H-H2O]+124.532859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.632859911
AllCCS[M-H]-132.832859911
AllCCS[M+Na-2H]-134.632859911
AllCCS[M+HCOO]-136.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.81 minutes32390414
Predicted by Siyang on May 30, 20229.3296 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.56 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1074.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid322.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid114.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid190.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid74.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid294.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid391.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)233.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid759.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid269.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1060.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid225.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid262.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate385.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA264.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water84.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Phenylethanolaminium[NH3+]CC(O)C1=CC=CC=C11946.6Standard polar33892256
Phenylethanolaminium[NH3+]CC(O)C1=CC=CC=C11033.2Standard non polar33892256
Phenylethanolaminium[NH3+]CC(O)C1=CC=CC=C11232.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Phenylethanolaminium,1TMS,isomer #1C[Si](C)(C)OC(C[NH3+])C1=CC=CC=C11332.9Semi standard non polar33892256
Phenylethanolaminium,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C[NH3+])C1=CC=CC=C11573.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phenylethanolaminium GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9400000000-73045df9583f5ac7c96a2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenylethanolaminium GC-MS (1 TMS) - 70eV, Positivesplash10-00di-7900000000-b2807d75a89f9a2677e72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenylethanolaminium 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 - Phenylethanolaminium 10V, Positive-QTOFsplash10-000i-0900000000-4f47e0c392f61b2089962017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethanolaminium 20V, Positive-QTOFsplash10-00dr-0900000000-5bf65a34f22daef1e8672017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethanolaminium 40V, Positive-QTOFsplash10-0h01-9200000000-dfeb78fa63b2c557df082017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethanolaminium 10V, Positive-QTOFsplash10-00dl-3900000000-10239e3675d3fa08fed22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethanolaminium 20V, Positive-QTOFsplash10-0006-9400000000-3b78dafb20b8347c8e642021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethanolaminium 40V, Positive-QTOFsplash10-004i-9200000000-61b2d019d91fb82b9a582021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDPHENYLETHANOLAMINE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4745144
PDB IDNot Available
ChEBI ID57741
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 ReferencesNot Available