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Showing metabocard for 1-Tetralone (HMDB0248243)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:28:17 UTC
Update Date2021-09-26 22:58:26 UTC
HMDB IDHMDB0248243
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Tetralone
Description1-Tetralone belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review a significant number of articles have been published on 1-Tetralone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-tetralone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Tetralone 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 HMDB0248243 (1-Tetralone)


  Mrv0541 04121516562D          

 11 12  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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 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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
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3D MOL for HMDB0248243 (1-Tetralone)

HMDB0248243
     RDKit          3D
1-Tetralone
 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.6167    2.8062   -0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    1.5640    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029    0.9673    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -0.5061    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -1.0586   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -0.5803   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -1.4218   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -0.9569    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    0.3581    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    1.1919    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    0.7306    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279    1.4700   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094    1.2041    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451   -1.0195    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -0.7882   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -2.1467   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -0.6812   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433   -2.4481   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -1.6357   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    0.7127    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    2.2382    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
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3D SDF for HMDB0248243 (1-Tetralone)


  Mrv0541 04121516562D          

 11 12  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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 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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248243

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2

> <INCHI_KEY>
XHLHPRDBBAGVEG-UHFFFAOYSA-N

> <FORMULA>
C10H10O

> <MOLECULAR_WEIGHT>
146.189

> <EXACT_MASS>
146.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.126395280380116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrahydronaphthalen-1-one

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.2811246683333333

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.69716791176698

> <JCHEM_PKA_STRONGEST_BASIC>
-7.466028846742752

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.32670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetralone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248243 (1-Tetralone)

HMDB0248243
     RDKit          3D
1-Tetralone
 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.6167    2.8062   -0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    1.5640    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029    0.9673    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -0.5061    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -1.0586   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -0.5803   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -1.4218   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -0.9569    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    0.3581    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    1.1919    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    0.7306    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279    1.4700   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094    1.2041    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451   -1.0195    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -0.7882   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -2.1467   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -0.6812   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433   -2.4481   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -1.6357   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    0.7127    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    2.2382    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0248243 (1-Tetralone)

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0248243 (1-Tetralone)

COMPND    HMDB0248243
HETATM    1  O1  UNL     1      -0.617   2.806  -0.134  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.769   1.564   0.069  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.103   0.967   0.310  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.146  -0.506   0.155  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.057  -1.059  -0.732  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.284  -0.580  -0.335  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.401  -1.422  -0.358  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.646  -0.957   0.014  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.764   0.358   0.408  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.666   1.192   0.433  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.408   0.731   0.060  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.828   1.470  -0.365  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.409   1.204   1.371  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.045  -1.020   1.152  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.141  -0.788  -0.244  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.048  -2.147  -0.775  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.228  -0.681  -1.776  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.243  -2.448  -0.679  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.513  -1.636  -0.011  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.740   0.713   0.697  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.725   2.238   0.739  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6    7    7   11
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10   20
CONECT   10   11   11   21
END
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SMILES for HMDB0248243 (1-Tetralone)

O=C1CCCC2=CC=CC=C12
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INCHI for HMDB0248243 (1-Tetralone)

InChI=1S/C10H10O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
a-TetraloneHMDB
Α-tetraloneHMDB
Chemical FormulaC10H10O
Average Molecular Weight146.189
Monoisotopic Molecular Weight146.073164942
IUPAC Name1,2,3,4-tetrahydronaphthalen-1-one
Traditional Nametetralone
CAS Registry NumberNot Available
SMILES
O=C1CCCC2=CC=CC=C12
InChI Identifier
InChI=1S/C10H10O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2
InChI KeyXHLHPRDBBAGVEG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
KingdomOrganic compounds
Super ClassBenzenoids
ClassTetralins
Sub ClassNot Available
Direct ParentTetralins
Alternative Parents
Substituents
  • Tetralin
  • Aryl alkyl ketone
  • Aryl ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP2.29ALOGPS
logP2.28ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)16.7ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.33 m³·mol⁻¹ChemAxon
Polarizability16.13 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-165.3130932474
DeepCCS[M+Na]+140.34830932474
AllCCS[M+H]+132.032859911
AllCCS[M+H-H2O]+127.432859911
AllCCS[M+NH4]+136.332859911
AllCCS[M+Na]+137.532859911
AllCCS[M-H]-130.832859911
AllCCS[M+Na-2H]-131.832859911
AllCCS[M+HCOO]-132.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202214.5091 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.6 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1912.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid522.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid196.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid338.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid339.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid562.0 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 Acid634.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)131.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1234.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid459.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1271.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid410.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid405.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate465.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA445.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water79.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-TetraloneO=C1CCCC2=CC=CC=C122218.5Standard polar33892256
1-TetraloneO=C1CCCC2=CC=CC=C121349.9Standard non polar33892256
1-TetraloneO=C1CCCC2=CC=CC=C121421.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Tetralone GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1900000000-e0a9b3658d2dde7ecc7c2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Tetralone 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 - 1-Tetralone 10V, Positive-QTOFsplash10-0002-0900000000-ae828cf59c8accf52ebf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetralone 20V, Positive-QTOFsplash10-0002-3900000000-7295a118ed15ee4f8f5e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetralone 40V, Positive-QTOFsplash10-0fbc-8900000000-97ec4fc7739cd46189b52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetralone 10V, Negative-QTOFsplash10-0002-0900000000-6b3280e5fa45632b9b742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetralone 20V, Negative-QTOFsplash10-0002-0900000000-6b3280e5fa45632b9b742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetralone 40V, Negative-QTOFsplash10-016v-4900000000-16f26d9fb886c2d20f742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetralone 10V, Positive-QTOFsplash10-0002-0900000000-702c8dd3aec8e506663d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetralone 20V, Positive-QTOFsplash10-0002-1900000000-f7020ea31928d21e57e12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetralone 40V, Positive-QTOFsplash10-0006-9200000000-78c280c0aee8b38aa6e42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetralone 10V, Negative-QTOFsplash10-0002-0900000000-5708e71e28479d0f78be2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetralone 20V, Negative-QTOFsplash10-0002-0900000000-23925f339c1bafa14ccd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetralone 40V, Negative-QTOFsplash10-002f-9600000000-3f3e429cf939e3d3427a2021-10-12Wishart 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 IDC00003020
Chemspider ID10273
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Tetralone
METLIN IDNot Available
PubChem Compound10724
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 ]