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Showing metabocard for 1,2-Dihydronaphthalene (HMDB0244076)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:16:08 UTC
Update Date2021-09-26 22:51:33 UTC
HMDB IDHMDB0244076
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Dihydronaphthalene
Description1,2-Dihydronaphthalene, also known as 1,2-dialin or Delta(1)-dialin, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review a significant number of articles have been published on 1,2-Dihydronaphthalene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-dihydronaphthalene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Dihydronaphthalene 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 HMDB0244076 (1,2-Dihydronaphthalene)


  Mrv1652304272019002D          

 10 11  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0244076 (1,2-Dihydronaphthalene)

HMDB0244076
     RDKit          3D
1,2-Dihydronaphthalene
 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.9477    1.2513    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    1.6479    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    0.7270    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    1.1975    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    0.3034   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -1.0232   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -1.5032   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905   -0.5986   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -1.1001   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526   -0.1290    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    2.0655    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    2.7001    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    2.2443    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    0.6512   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737   -1.7025   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -2.5349   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146   -1.5766   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -1.9991    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -0.4492    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -0.1719   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  8  3  1  0
  1 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0244076 (1,2-Dihydronaphthalene)


  Mrv1652304272019002D          

 10 11  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244076

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-3,5-7H,4,8H2

> <INCHI_KEY>
KEIFWROAQVVDBN-UHFFFAOYSA-N

> <FORMULA>
C10H10

> <MOLECULAR_WEIGHT>
130.19

> <EXACT_MASS>
130.078250322

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.29230517890502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dihydronaphthalene

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.146278365333333

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
44.656800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dialin

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244076 (1,2-Dihydronaphthalene)

HMDB0244076
     RDKit          3D
1,2-Dihydronaphthalene
 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.9477    1.2513    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    1.6479    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    0.7270    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    1.1975    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    0.3034   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -1.0232   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -1.5032   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905   -0.5986   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -1.1001   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526   -0.1290    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    2.0655    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    2.7001    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    2.2443    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    0.6512   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737   -1.7025   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -2.5349   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146   -1.5766   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -1.9991    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -0.4492    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -0.1719   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  8  3  1  0
  1 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0244076 (1,2-Dihydronaphthalene)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3    9                                                       
CONECT    8    4   10                                                       
CONECT    9    5    7   10                                                  
CONECT   10    6    8    9                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0244076 (1,2-Dihydronaphthalene)

COMPND    HMDB0244076
HETATM    1  C1  UNL     1      -1.948   1.251   0.305  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.708   1.648   0.287  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.404   0.727   0.079  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.723   1.198   0.079  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.733   0.303  -0.108  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.438  -1.023  -0.288  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.163  -1.503  -0.291  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.090  -0.599  -0.101  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.285  -1.100  -0.112  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.353  -0.129   0.126  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.697   2.066   0.473  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.430   2.700   0.426  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.863   2.244   0.226  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.755   0.651  -0.111  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.274  -1.703  -0.433  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.887  -2.535  -0.429  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.515  -1.577  -1.141  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.359  -1.999   0.611  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.886  -0.449   1.093  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.154  -0.172  -0.691  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4    4    8
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9
CONECT    9   10   17   18
CONECT   10   19   20
END
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SMILES for HMDB0244076 (1,2-Dihydronaphthalene)

C1CC2=CC=CC=C2C=C1
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INCHI for HMDB0244076 (1,2-Dihydronaphthalene)

InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-3,5-7H,4,8H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-DialinChEBI
Delta(1)-DialinChEBI
Δ(1)-dialinGenerator
Chemical FormulaC10H10
Average Molecular Weight130.19
Monoisotopic Molecular Weight130.078250322
IUPAC Name1,2-dihydronaphthalene
Traditional Namedialin
CAS Registry NumberNot Available
SMILES
C1CC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-3,5-7H,4,8H2
InChI KeyKEIFWROAQVVDBN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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
logP3.53ALOGPS
logP3.15ChemAxon
logS-3.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.66 m³·mol⁻¹ChemAxon
Polarizability15.29 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+H]+129.50830932474
DeepCCS[M-H]-126.32630932474
DeepCCS[M-2H]-163.34630932474
DeepCCS[M+Na]+138.6630932474
AllCCS[M+H]+127.632859911
AllCCS[M+H-H2O]+122.832859911
AllCCS[M+NH4]+132.132859911
AllCCS[M+Na]+133.432859911
AllCCS[M-H]-125.832859911
AllCCS[M+Na-2H]-127.032859911
AllCCS[M+HCOO]-128.432859911

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, 2022.6.63 minutes32390414
Predicted by Siyang on May 30, 202217.4919 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.25 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2294.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid658.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid269.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid473.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid378.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid731.1 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 Acid787.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)407.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1557.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid611.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1509.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid526.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid492.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate638.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA512.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water84.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-DihydronaphthaleneC1CC2=CC=CC=C2C=C11621.0Standard polar33892256
1,2-DihydronaphthaleneC1CC2=CC=CC=C2C=C11146.9Standard non polar33892256
1,2-DihydronaphthaleneC1CC2=CC=CC=C2C=C11144.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dihydronaphthalene GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-0900000000-5a223f26bdc3346b1a482021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dihydronaphthalene 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 - 1,2-Dihydronaphthalene 10V, Positive-QTOFsplash10-001i-0900000000-6a008d64e11f17c39a9d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dihydronaphthalene 20V, Positive-QTOFsplash10-003u-4900000000-b4e000d4ca34c65960292021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dihydronaphthalene 40V, Positive-QTOFsplash10-004i-9700000000-b9889fc2bf5ce96676af2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dihydronaphthalene 10V, Negative-QTOFsplash10-004i-0900000000-871f250e5538f6d843d22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dihydronaphthalene 20V, Negative-QTOFsplash10-004i-0900000000-871f250e5538f6d843d22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dihydronaphthalene 40V, Negative-QTOFsplash10-004i-0900000000-2f67b76097003c10b84e2021-10-12Wishart 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 IDC00042147
Chemspider ID9550
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9938
PDB IDNot Available
ChEBI ID38142
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 ]