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Showing metabocard for 1,2-Dimethoxybenzene (HMDB0032139)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:05 UTC
Update Date2023-02-21 17:21:39 UTC
HMDB IDHMDB0032139
Secondary Accession Numbers
  • HMDB32139
Metabolite Identification
Common Name1,2-Dimethoxybenzene
Description1,2-Dimethoxybenzene, commonly known as veratrole, is a chemical compound with the formula C6H4(OCH3)2. It is the dimethyl ether derived from pyrocatechol. Veratrole is slightly soluble in water, but miscible in all organic solvents. It is a building block for the organic synthesis of other aromatic compounds. Veratrole is relatively electron-rich and thus readily undergoes electrophilic substitution. 1,2-Dimethoxybenzene is found in corn. 1,2-Dimethoxybenzene is a food additive listed in the EAFUS food Additive Database (Jan 2001). 1,2-Dimethoxybenzene is found in raw and cooked foods, e.g. cheeses, grapes and asparagus.
Structure
Data?1677000099
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032139 (1,2-Dimethoxybenzene)


  Mrv1652303202018592D          

 10 10  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    0.0000    0.0000    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
    0.0000    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0032139 (1,2-Dimethoxybenzene)

HMDB0032139
     RDKit          3D
1,2-Dimethoxybenzene
 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.5297   -2.6793    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -1.9236   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -0.5283   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    0.0701   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    1.4388   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533    2.1768   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    1.6039   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827    0.2352   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065   -0.4078   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268    0.3050   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -2.5736    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -3.7650   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -2.3254   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -0.5086   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.8869   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    3.2594   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    2.2602   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -0.2920    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.5507   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    1.2166    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0032139 (1,2-Dimethoxybenzene)


  Mrv1652303202018592D          

 10 10  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    0.0000    0.0000    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
    0.0000    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032139

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3

> <INCHI_KEY>
ABDKAPXRBAPSQN-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.1638

> <EXACT_MASS>
138.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.645007990607237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dimethoxybenzene

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.657903284666667

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.591340062687743

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
38.98440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
veratrole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032139 (1,2-Dimethoxybenzene)

HMDB0032139
     RDKit          3D
1,2-Dimethoxybenzene
 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.5297   -2.6793    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -1.9236   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -0.5283   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    0.0701   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    1.4388   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533    2.1768   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    1.6039   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827    0.2352   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065   -0.4078   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268    0.3050   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -2.5736    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -3.7650   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -2.3254   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -0.5086   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.8869   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    3.2594   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    2.2602   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -0.2920    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.5507   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    1.2166    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0032139 (1,2-Dimethoxybenzene)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   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       0.000   0.000   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       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   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8    9                                                  
CONECT    8    6    7   10                                                  
CONECT    9    1    7                                                       
CONECT   10    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0032139 (1,2-Dimethoxybenzene)

COMPND    HMDB0032139
HETATM    1  C1  UNL     1      -1.530  -2.679   0.012  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.337  -1.924  -0.000  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.462  -0.528  -0.057  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.705   0.070  -0.099  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.816   1.439  -0.155  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.653   2.177  -0.167  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.577   1.604  -0.126  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.683   0.235  -0.070  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.907  -0.408  -0.026  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.127   0.305  -0.036  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.102  -2.574   0.945  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.295  -3.765  -0.176  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.122  -2.325  -0.879  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.624  -0.509  -0.090  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.797   1.887  -0.188  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.731   3.259  -0.211  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.452   2.260  -0.138  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.951  -0.292   0.433  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.438   0.551  -1.067  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.039   1.217   0.605  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9
CONECT    9   10
CONECT   10   18   19   20
END
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SMILES for HMDB0032139 (1,2-Dimethoxybenzene)

COC1=CC=CC=C1OC
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INCHI for HMDB0032139 (1,2-Dimethoxybenzene)

InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-DimethoxybenzolChEBI
2-MethoxyanisoleChEBI
Catechol dimethyl etherChEBI
Methyl guaiacolChEBI
O,O-Dimethyl catecholChEBI
O-DimethoxybenzeneChEBI
Pyrocatechol dimethyl etherChEBI
VeratroleMeSH
FEMA 3799HMDB
Guaiacol methyletherHMDB
O-Dimethoxy-benzeneHMDB
OrthodimethoxybenzeneHMDB
SyntholHMDB
VeratrolHMDB
1,2-DimethoxybenzeneMeSH
Chemical FormulaC8H10O2
Average Molecular Weight138.1638
Monoisotopic Molecular Weight138.068079564
IUPAC Name1,2-dimethoxybenzene
Traditional Nameveratrole
CAS Registry Number91-16-7
SMILES
COC1=CC=CC=C1OC
InChI Identifier
InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
InChI KeyABDKAPXRBAPSQN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
Alternative Parents
Substituents
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point22.5 °CNot Available
Boiling Point206.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3666 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.60Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.42 g/LALOGPS
logP2.1ALOGPS
logP1.66ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.98 m³·mol⁻¹ChemAxon
Polarizability14.65 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.7231661259
DarkChem[M-H]-127.54331661259
DeepCCS[M+H]+125.06130932474
DeepCCS[M-H]-121.85430932474
DeepCCS[M-2H]-158.75230932474
DeepCCS[M+Na]+133.70730932474
AllCCS[M+H]+128.032859911
AllCCS[M+H-H2O]+123.332859911
AllCCS[M+NH4]+132.432859911
AllCCS[M+Na]+133.732859911
AllCCS[M-H]-126.232859911
AllCCS[M+Na-2H]-128.032859911
AllCCS[M+HCOO]-130.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-DimethoxybenzeneCOC1=CC=CC=C1OC1716.5Standard polar33892256
1,2-DimethoxybenzeneCOC1=CC=CC=C1OC1103.2Standard non polar33892256
1,2-DimethoxybenzeneCOC1=CC=CC=C1OC1147.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxybenzene EI-B (Non-derivatized)splash10-000j-9500000000-ba3df3a0cec54fd4ddb12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxybenzene EI-B (Non-derivatized)splash10-000i-9600000000-f768976db437187c3fe92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxybenzene CI-B (Non-derivatized)splash10-000i-0900000000-9ce5b11ff09d035120692017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxybenzene EI-B (Non-derivatized)splash10-000i-7900000000-074bcd0c663f556392432017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxybenzene EI-B (Non-derivatized)splash10-000j-9500000000-f6904476f7cfb2482f902017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxybenzene EI-B (Non-derivatized)splash10-0f96-9100000000-82821a5bc5bbc4df87be2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxybenzene EI-B (Non-derivatized)splash10-000j-9500000000-ba3df3a0cec54fd4ddb12018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxybenzene EI-B (Non-derivatized)splash10-000i-9600000000-f768976db437187c3fe92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxybenzene CI-B (Non-derivatized)splash10-000i-0900000000-9ce5b11ff09d035120692018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxybenzene EI-B (Non-derivatized)splash10-000i-7900000000-074bcd0c663f556392432018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxybenzene EI-B (Non-derivatized)splash10-000j-9500000000-f6904476f7cfb2482f902018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dimethoxybenzene EI-B (Non-derivatized)splash10-0f96-9100000000-82821a5bc5bbc4df87be2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dimethoxybenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-6900000000-3def7a8de562d9ad8c382016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dimethoxybenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0f9j-9300000000-84232d2a7771f5297e192015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene Orbitrap 0V, positive-QTOFsplash10-000i-0900000000-59a80da831843d5184e12020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene Orbitrap 0V, positive-QTOFsplash10-000i-0900000000-d543225601eac501e4802020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene Orbitrap 1V, positive-QTOFsplash10-000i-0900000000-0dc8d9858fc1f6303e922020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene Orbitrap 1V, positive-QTOFsplash10-000i-0900000000-2083d26506807f5733cd2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene Orbitrap 1V, positive-QTOFsplash10-000i-0900000000-da241afd8465683b43382020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene Orbitrap 2V, positive-QTOFsplash10-0079-0900000000-6a74d1e3dd466db538772020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene Orbitrap 2V, positive-QTOFsplash10-0079-0900000000-608cccb6ae052653a61b2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene Orbitrap 3V, positive-QTOFsplash10-00dr-0900000000-4dd50241a6ad9dc071202020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene Orbitrap 3V, positive-QTOFsplash10-00dr-0900000000-2df36af936932591c82d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene Orbitrap 3V, positive-QTOFsplash10-00dr-0900000000-0c8975f2c2c954725d972020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene Orbitrap 4V, positive-QTOFsplash10-00di-1900000000-408b3a6fa1dcb4b736b12020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene Orbitrap 5V, positive-QTOFsplash10-0ab9-3900000000-37537f5395c7cdd9d04e2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene Orbitrap 6V, positive-QTOFsplash10-0a4i-6900000000-b34376ed4e790654e6162020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene Orbitrap 8V, positive-QTOFsplash10-0a59-9400000000-4b20048c8c78431c945e2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene Orbitrap 9V, positive-QTOFsplash10-001i-9100000000-75adf0e079ec008653ec2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene Orbitrap 12V, positive-QTOFsplash10-0f89-9000000000-f5043fce7ffa5ce956c72020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene n/a 9V, positive-QTOFsplash10-00di-0900000000-66be3b4be4fff2fa073b2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene n/a 9V, positive-QTOFsplash10-004i-9000000000-a6d296f4cff997d26f262020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Dimethoxybenzene n/a 9V, positive-QTOFsplash10-0a4i-0900000000-551ac0f723bcc2798d252020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxybenzene 10V, Positive-QTOFsplash10-000i-0900000000-fca0b605e8d5224b20a62016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxybenzene 20V, Positive-QTOFsplash10-000i-0900000000-065ed98981a51fc3722f2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxybenzene 40V, Positive-QTOFsplash10-0udi-9300000000-ee666f72073d7c63af1b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxybenzene 10V, Negative-QTOFsplash10-000i-0900000000-6dd2938f60d4205e97a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxybenzene 20V, Negative-QTOFsplash10-000i-0900000000-1c3155acdb826f8cb3852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethoxybenzene 40V, Negative-QTOFsplash10-0ki7-9200000000-9b9c41d6b2a64125ccf02016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008865
KNApSAcK IDC00056272
Chemspider ID13861009
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkVeratrole
METLIN IDNot Available
PubChem Compound7043
PDB IDNot Available
ChEBI ID59114
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1040471
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Ding Q, Jia G, Lown JW: Synthesis and antitumor cytotoxicity evaluation of pyrido[4,3,2-de]quinolines and isoquinolino[6,5,4,3-cde]quinolines. Anticancer Drug Des. 2000 Apr;15(2):99-108. [PubMed:10901297 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .