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Showing metabocard for 4-Amino-2,3-xylenol (HMDB0246343)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:22:16 UTC
Update Date2021-09-26 22:55:22 UTC
HMDB IDHMDB0246343
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Amino-2,3-xylenol
Description4-Amino-2,3-xylenol, also known as 2,6-DM-apap or 4-hydroxyxylidine, belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. Based on a literature review very few articles have been published on 4-Amino-2,3-xylenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-amino-2,3-xylenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Amino-2,3-xylenol 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 HMDB0246343 (4-Amino-2,3-xylenol)


  Mrv1652309112101222D          

 10 10  0  0  0  0            999 V2000
    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
    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246343 (4-Amino-2,3-xylenol)

HMDB0246343
     RDKit          3D
4-Amino-2,3-xylenol
 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.7735    1.9357    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    0.5093    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961   -0.4432   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -0.0053   -0.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -1.7785   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -2.1431   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -1.1937   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -1.5624   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    0.1475    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    1.1698    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    2.3957    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506    2.1036    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726    2.4312   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -0.1034    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503    0.4033   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -2.5050   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -3.1688   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -2.4977   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    1.1953    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    0.9555   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458    2.1541   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
 10 19  1  0
 10 20  1  0
 10 21  1  0
M  END
Download

3D SDF for HMDB0246343 (4-Amino-2,3-xylenol)


  Mrv1652309112101222D          

 10 10  0  0  0  0            999 V2000
    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
    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246343

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(N)C=CC(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO/c1-5-6(2)8(10)4-3-7(5)9/h3-4,10H,9H2,1-2H3

> <INCHI_KEY>
UBKPLLYABUUFCE-UHFFFAOYSA-N

> <FORMULA>
C8H11NO

> <MOLECULAR_WEIGHT>
137.182

> <EXACT_MASS>
137.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.158746153337754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-2,3-dimethylphenol

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.8675973190000001

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.855640144421999

> <JCHEM_PKA_STRONGEST_BASIC>
5.568722916924394

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
42.8217

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-2,3-dimethylphenol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246343 (4-Amino-2,3-xylenol)

HMDB0246343
     RDKit          3D
4-Amino-2,3-xylenol
 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.7735    1.9357    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    0.5093    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961   -0.4432   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -0.0053   -0.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -1.7785   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -2.1431   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -1.1937   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -1.5624   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    0.1475    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    1.1698    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    2.3957    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506    2.1036    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726    2.4312   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -0.1034    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503    0.4033   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -2.5050   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -3.1688   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -2.4977   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    1.1953    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    0.9555   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458    2.1541   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
 10 19  1  0
 10 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0246343 (4-Amino-2,3-xylenol)

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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   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  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0246343 (4-Amino-2,3-xylenol)

COMPND    HMDB0246343
HETATM    1  C1  UNL     1      -0.774   1.936   0.146  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.412   0.509   0.038  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.396  -0.443  -0.046  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.744  -0.005  -0.024  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.063  -1.779  -0.147  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.286  -2.143  -0.163  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.281  -1.194  -0.080  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.609  -1.562  -0.097  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.916   0.147   0.022  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.966   1.170   0.111  1.00  0.00           C  
HETATM   11  H1  UNL     1      -0.316   2.396   1.050  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.851   2.104   0.185  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.373   2.431  -0.786  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.284  -0.103   0.884  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.250   0.403  -0.817  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.862  -2.505  -0.211  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.565  -3.169  -0.241  1.00  0.00           H  
HETATM   18  H8  UNL     1       2.944  -2.498  -0.167  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.450   1.195   1.120  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.762   0.956  -0.626  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.546   2.154  -0.150  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    9
CONECT    3    4    5
CONECT    4   14   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    9    9
CONECT    8   18
CONECT    9   10
CONECT   10   19   20   21
END
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SMILES for HMDB0246343 (4-Amino-2,3-xylenol)

CC1=C(N)C=CC(O)=C1C
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INCHI for HMDB0246343 (4-Amino-2,3-xylenol)

InChI=1S/C8H11NO/c1-5-6(2)8(10)4-3-7(5)9/h3-4,10H,9H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,6-DM-APAPHMDB
2,6-DimethylacetaminophenHMDB
4-HydroxyxylidineHMDB
Chemical FormulaC8H11NO
Average Molecular Weight137.182
Monoisotopic Molecular Weight137.084063978
IUPAC Name4-amino-2,3-dimethylphenol
Traditional Name4-amino-2,3-dimethylphenol
CAS Registry NumberNot Available
SMILES
CC1=C(N)C=CC(O)=C1C
InChI Identifier
InChI=1S/C8H11NO/c1-5-6(2)8(10)4-3-7(5)9/h3-4,10H,9H2,1-2H3
InChI KeyUBKPLLYABUUFCE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassCresols
Direct ParentOrtho cresols
Alternative Parents
Substituents
  • Aminophenol
  • M-cresol
  • O-cresol
  • Aniline or substituted anilines
  • Xylene
  • O-xylene
  • P-aminophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Hydrocarbon derivative
  • Primary amine
  • Amine
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organic nitrogen 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
logP1.42ALOGPS
logP1.87ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)10.86ChemAxon
pKa (Strongest Basic)5.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.82 m³·mol⁻¹ChemAxon
Polarizability15.16 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]+131.08330932474
DeepCCS[M-H]-127.60530932474
DeepCCS[M-2H]-164.85830932474
DeepCCS[M+Na]+140.23230932474
AllCCS[M+H]+128.132859911
AllCCS[M+H-H2O]+123.532859911
AllCCS[M+NH4]+132.532859911
AllCCS[M+Na]+133.832859911
AllCCS[M-H]-126.532859911
AllCCS[M+Na-2H]-128.232859911
AllCCS[M+HCOO]-130.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.065 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.66 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid833.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid309.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid109.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid185.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid55.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid318.4 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 Acid300.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)85.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid783.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid209.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid817.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid231.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid272.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate395.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA292.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water124.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Amino-2,3-xylenolCC1=C(N)C=CC(O)=C1C2302.9Standard polar33892256
4-Amino-2,3-xylenolCC1=C(N)C=CC(O)=C1C1468.7Standard non polar33892256
4-Amino-2,3-xylenolCC1=C(N)C=CC(O)=C1C1444.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Amino-2,3-xylenol,2TMS,isomer #1CC1=C(N[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C1639.9Semi standard non polar33892256
4-Amino-2,3-xylenol,2TMS,isomer #1CC1=C(N[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C1582.4Standard non polar33892256
4-Amino-2,3-xylenol,2TMS,isomer #1CC1=C(N[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C1669.1Standard polar33892256
4-Amino-2,3-xylenol,2TMS,isomer #2CC1=C(O)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1C1734.6Semi standard non polar33892256
4-Amino-2,3-xylenol,2TMS,isomer #2CC1=C(O)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1C1766.1Standard non polar33892256
4-Amino-2,3-xylenol,2TMS,isomer #2CC1=C(O)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1C1754.9Standard polar33892256
4-Amino-2,3-xylenol,3TMS,isomer #1CC1=C(O[Si](C)(C)C)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1C1697.0Semi standard non polar33892256
4-Amino-2,3-xylenol,3TMS,isomer #1CC1=C(O[Si](C)(C)C)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1C1717.2Standard non polar33892256
4-Amino-2,3-xylenol,3TMS,isomer #1CC1=C(O[Si](C)(C)C)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1C1644.5Standard polar33892256
4-Amino-2,3-xylenol,2TBDMS,isomer #1CC1=C(N[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1C2129.8Semi standard non polar33892256
4-Amino-2,3-xylenol,2TBDMS,isomer #1CC1=C(N[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1C2043.8Standard non polar33892256
4-Amino-2,3-xylenol,2TBDMS,isomer #1CC1=C(N[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1C1964.2Standard polar33892256
4-Amino-2,3-xylenol,2TBDMS,isomer #2CC1=C(O)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C2175.2Semi standard non polar33892256
4-Amino-2,3-xylenol,2TBDMS,isomer #2CC1=C(O)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C2169.9Standard non polar33892256
4-Amino-2,3-xylenol,2TBDMS,isomer #2CC1=C(O)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C1988.8Standard polar33892256
4-Amino-2,3-xylenol,3TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C2387.6Semi standard non polar33892256
4-Amino-2,3-xylenol,3TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C2347.7Standard non polar33892256
4-Amino-2,3-xylenol,3TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C2057.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Amino-2,3-xylenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-2900000000-3a54923782c17a41bc9e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Amino-2,3-xylenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Amino-2,3-xylenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Amino-2,3-xylenol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Amino-2,3-xylenol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Amino-2,3-xylenol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-2,3-xylenol 10V, Positive-QTOFsplash10-000i-0900000000-7376092f51fdb2db68a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-2,3-xylenol 20V, Positive-QTOFsplash10-059i-7900000000-7bcacc3a5e7146c7e6572021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-2,3-xylenol 40V, Positive-QTOFsplash10-0zfr-9100000000-5827d786795a9891c8c82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-2,3-xylenol 10V, Negative-QTOFsplash10-000i-0900000000-fe28cc44ee8cb00ea1f82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-2,3-xylenol 20V, Negative-QTOFsplash10-000i-2900000000-ee0a71b6c71107c9abb22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Amino-2,3-xylenol 40V, Negative-QTOFsplash10-0f89-9700000000-f6bdc7e7f31cdcc035b02021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID69009
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76542
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 ]