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Showing metabocard for 2-(2-Amino-1-hydroxyethyl)phenol (HMDB0244914)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:02:15 UTC
Update Date2021-09-26 22:53:01 UTC
HMDB IDHMDB0244914
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(2-Amino-1-hydroxyethyl)phenol
Description2-(2-Amino-1-hydroxyethyl)phenol, also known as 2-octopamine, belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Based on a literature review very few articles have been published on 2-(2-Amino-1-hydroxyethyl)phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(2-amino-1-hydroxyethyl)phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(2-Amino-1-hydroxyethyl)phenol 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 HMDB0244914 (2-(2-Amino-1-hydroxyethyl)phenol)


  Mrv1652309112100022D          

 11 11  0  0  0  0            999 V2000
    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
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
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3D MOL for HMDB0244914 (2-(2-Amino-1-hydroxyethyl)phenol)

HMDB0244914
     RDKit          3D
2-(2-Amino-1-hydroxyethyl)phenol
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.3562    0.7263    0.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810    0.4290    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -0.1211   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912   -1.3045   -0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    0.0899   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    1.2793   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    1.3714   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    0.3062    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -0.8697    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -0.9800    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -2.1856    0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311    0.2478    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313    0.6417   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -0.3754    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    1.3037    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    0.6913   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -1.3267   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    2.1608   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    2.3158   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947    0.3054    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.7480    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -2.9575    0.8598 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 11  1  0
 10  5  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
 11 22  1  0
M  END
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3D SDF for HMDB0244914 (2-(2-Amino-1-hydroxyethyl)phenol)


  Mrv1652309112100022D          

 11 11  0  0  0  0            999 V2000
    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
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244914

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC(O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,8,10-11H,5,9H2

> <INCHI_KEY>
NAMWREVXAKBGFY-UHFFFAOYSA-N

> <FORMULA>
C8H11NO2

> <MOLECULAR_WEIGHT>
153.181

> <EXACT_MASS>
153.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.98269535347589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-1-hydroxyethyl)phenol

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-0.08807846955275325

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.202975657504243

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.920201782914186

> <JCHEM_PKA_STRONGEST_BASIC>
8.722628417116578

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
42.474799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-1-hydroxyethyl)phenol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244914 (2-(2-Amino-1-hydroxyethyl)phenol)

HMDB0244914
     RDKit          3D
2-(2-Amino-1-hydroxyethyl)phenol
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.3562    0.7263    0.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810    0.4290    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -0.1211   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912   -1.3045   -0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    0.0899   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    1.2793   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    1.3714   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    0.3062    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -0.8697    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -0.9800    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -2.1856    0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311    0.2478    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313    0.6417   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -0.3754    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    1.3037    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    0.6913   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -1.3267   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    2.1608   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    2.3158   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947    0.3054    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.7480    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -2.9575    0.8598 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 11  1  0
 10  5  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
 11 22  1  0
M  END
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PDB for HMDB0244914 (2-(2-Amino-1-hydroxyethyl)phenol)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   0.000   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      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0244914 (2-(2-Amino-1-hydroxyethyl)phenol)

COMPND    HMDB0244914
HETATM    1  N1  UNL     1      -3.356   0.726   0.111  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.081   0.429   0.689  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.128  -0.121  -0.353  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.491  -1.305  -0.951  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.289   0.090  -0.093  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.957   1.279  -0.358  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.329   1.371  -0.254  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.105   0.306   0.117  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.442  -0.870   0.386  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.095  -0.980   0.288  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.451  -2.186   0.585  1.00  0.00           O  
HETATM   12  H1  UNL     1      -4.131   0.248   0.614  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.431   0.642  -0.918  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.278  -0.375   1.481  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.657   1.304   1.203  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.323   0.691  -1.225  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.227  -1.327  -1.933  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.373   2.161  -0.664  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.848   2.316  -0.482  1.00  0.00           H  
HETATM   20  H9  UNL     1       4.195   0.305   0.204  1.00  0.00           H  
HETATM   21  H10 UNL     1       3.037  -1.748   0.693  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.982  -2.958   0.860  1.00  0.00           H  
CONECT    1    2   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   11
CONECT   11   22
END
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SMILES for HMDB0244914 (2-(2-Amino-1-hydroxyethyl)phenol)

NCC(O)C1=CC=CC=C1O
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INCHI for HMDB0244914 (2-(2-Amino-1-hydroxyethyl)phenol)

InChI=1S/C8H11NO2/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,8,10-11H,5,9H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-OctopamineHMDB
2-Octopamine hydrochloride, (R)-isomerHMDB
2-Octopamine hydrochloride, (S)-isomerHMDB
2-Octopamine, (+-)-isomerHMDB
alpha-(Aminomethyl)-2-hydroxybenzenemethanolHMDB
Ortho-octopamineHMDB
Chemical FormulaC8H11NO2
Average Molecular Weight153.181
Monoisotopic Molecular Weight153.078978598
IUPAC Name2-(2-amino-1-hydroxyethyl)phenol
Traditional Name2-(2-amino-1-hydroxyethyl)phenol
CAS Registry NumberNot Available
SMILES
NCC(O)C1=CC=CC=C1O
InChI Identifier
InChI=1S/C8H11NO2/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,8,10-11H,5,9H2
InChI KeyNAMWREVXAKBGFY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-4-unsubstituted benzenoids
Direct Parent1-hydroxy-4-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Monocyclic benzene moiety
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Aromatic alcohol
  • Alcohol
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP-0.94ALOGPS
logP-0.088ChemAxon
logS-0.79ALOGPS
pKa (Strongest Acidic)9.92ChemAxon
pKa (Strongest Basic)8.72ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area66.48 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.47 m³·mol⁻¹ChemAxon
Polarizability15.98 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]+133.2230932474
DeepCCS[M-H]-130.8230932474
DeepCCS[M-2H]-167.16330932474
DeepCCS[M+Na]+142.1130932474
AllCCS[M+H]+136.532859911
AllCCS[M+H-H2O]+132.232859911
AllCCS[M+NH4]+140.532859911
AllCCS[M+Na]+141.632859911
AllCCS[M-H]-131.332859911
AllCCS[M+Na-2H]-132.832859911
AllCCS[M+HCOO]-134.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.7382 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.52 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid461.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid282.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid85.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid173.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid62.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid266.3 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 Acid259.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)737.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid595.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid55.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid649.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid172.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid204.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate578.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA478.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water207.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(2-Amino-1-hydroxyethyl)phenolNCC(O)C1=CC=CC=C1O2675.5Standard polar33892256
2-(2-Amino-1-hydroxyethyl)phenolNCC(O)C1=CC=CC=C1O1567.0Standard non polar33892256
2-(2-Amino-1-hydroxyethyl)phenolNCC(O)C1=CC=CC=C1O1565.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(2-Amino-1-hydroxyethyl)phenol,3TMS,isomer #1C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC=CC=C1O[Si](C)(C)C1634.2Semi standard non polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,3TMS,isomer #1C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC=CC=C1O[Si](C)(C)C1745.6Standard non polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,3TMS,isomer #1C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC=CC=C1O[Si](C)(C)C1830.9Standard polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,3TMS,isomer #2C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1O1825.2Semi standard non polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,3TMS,isomer #2C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1O1883.7Standard non polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,3TMS,isomer #2C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1O1945.6Standard polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,3TMS,isomer #3C[Si](C)(C)OC1=CC=CC=C1C(O)CN([Si](C)(C)C)[Si](C)(C)C1861.0Semi standard non polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,3TMS,isomer #3C[Si](C)(C)OC1=CC=CC=C1C(O)CN([Si](C)(C)C)[Si](C)(C)C1858.5Standard non polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,3TMS,isomer #3C[Si](C)(C)OC1=CC=CC=C1C(O)CN([Si](C)(C)C)[Si](C)(C)C1951.3Standard polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,4TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1924.9Semi standard non polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,4TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1886.2Standard non polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,4TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1832.7Standard polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C2324.8Semi standard non polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C2346.6Standard non polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C2237.7Standard polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O2491.0Semi standard non polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O2501.0Standard non polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O2273.8Standard polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2545.8Semi standard non polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2480.8Standard non polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2291.3Standard polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2764.5Semi standard non polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2632.7Standard non polar33892256
2-(2-Amino-1-hydroxyethyl)phenol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2285.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9400000000-d5a87929d0280bf68d392021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol 10V, Positive-QTOFsplash10-0a4r-0900000000-e224b0048d6dcd8c6e9a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol 20V, Positive-QTOFsplash10-0aor-0900000000-4a461a490980868918862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol 40V, Positive-QTOFsplash10-066r-8900000000-bb6bb2c8fe73b63adcfc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol 10V, Negative-QTOFsplash10-0fdo-4900000000-4add7dfc11a07d165c3c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol 20V, Negative-QTOFsplash10-0a4l-9700000000-a216fb2461e3bf576a102021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Amino-1-hydroxyethyl)phenol 40V, Negative-QTOFsplash10-0006-9000000000-128902f93d05f2e1637c2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID109045
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122286
PDB IDNot Available
ChEBI IDNot Available
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. 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 ]