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Showing metabocard for 2,6-Dimethoxybenzoic acid (HMDB0029273)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:29:21 UTC
Update Date2023-02-21 17:18:41 UTC
HMDB IDHMDB0029273
Secondary Accession Numbers
  • HMDB29273
Metabolite Identification
Common Name2,6-Dimethoxybenzoic acid
Description2,6-Dimethoxybenzoic acid belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group. Based on a literature review a significant number of articles have been published on 2,6-Dimethoxybenzoic acid.
Structure
Data?1676999921
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029273 (2,6-Dimethoxybenzoic acid)


  Mrv0541 02241221132D          

 13 13  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  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
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for HMDB0029273 (2,6-Dimethoxybenzoic acid)

HMDB0029273
     RDKit          3D
2,6-Dimethoxybenzoic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.4882    0.0616    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -0.5109    0.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.0099    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    1.0423   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    1.5384   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    0.9756   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -0.0745   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -0.6283    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -0.1140   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -0.5840    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -1.6899    1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -2.2242    1.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   -2.1966    1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    1.1523    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573   -0.1043   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469   -0.4043    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    1.4865   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    2.3631   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718    1.4012   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5760   -0.4756    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    0.9961   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -0.3100   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -1.6904    2.7688 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  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
 13 23  1  0
M  END
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3D SDF for HMDB0029273 (2,6-Dimethoxybenzoic acid)


  Mrv0541 02241221132D          

 13 13  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  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
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029273

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(OC)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)

> <INCHI_KEY>
MBIZFBDREVRUHY-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.1733

> <EXACT_MASS>
182.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.438205908001855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethoxybenzoic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.315486192666666

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3877470698282504

> <JCHEM_PKA_STRONGEST_BASIC>
-4.600088176575281

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
46.2406

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0029273 (2,6-Dimethoxybenzoic acid)

HMDB0029273
     RDKit          3D
2,6-Dimethoxybenzoic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.4882    0.0616    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -0.5109    0.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.0099    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    1.0423   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    1.5384   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    0.9756   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -0.0745   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -0.6283    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -0.1140   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -0.5840    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -1.6899    1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -2.2242    1.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   -2.1966    1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    1.1523    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573   -0.1043   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469   -0.4043    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    1.4865   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    2.3631   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718    1.4012   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5760   -0.4756    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    0.9961   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -0.3100   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -1.6904    2.7688 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  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0029273 (2,6-Dimethoxybenzoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0029273 (2,6-Dimethoxybenzoic acid)

COMPND    HMDB0029273
HETATM    1  C1  UNL     1       3.488   0.062   0.350  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.260  -0.511   0.682  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.108  -0.010   0.102  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.182   1.042  -0.792  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.035   1.538  -1.366  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.177   0.976  -1.041  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.256  -0.075  -0.150  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.512  -0.628   0.162  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.664  -0.114  -0.429  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.119  -0.584   0.435  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.172  -1.690   1.377  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.264  -2.224   1.694  1.00  0.00           O  
HETATM   13  O4  UNL     1       0.978  -2.197   1.962  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.467   1.152   0.560  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.657  -0.104  -0.753  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.347  -0.404   0.860  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.155   1.486  -1.046  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.131   2.363  -2.062  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.072   1.401  -1.523  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.576  -0.476   0.046  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.652   0.996  -0.298  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.683  -0.310  -1.539  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.336  -1.690   2.769  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8   10   10
CONECT    8    9
CONECT    9   20   21   22
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   23
END
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SMILES for HMDB0029273 (2,6-Dimethoxybenzoic acid)

COC1=CC=CC(OC)=C1C(O)=O
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INCHI for HMDB0029273 (2,6-Dimethoxybenzoic acid)

InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,6-DimethoxybenzoateGenerator
26-Dimethoxybenzoic acidHMDB
26-DimethoxybenzoateHMDB
2,6-Dimethoxy-benzoic acidHMDB
Chemical FormulaC9H10O4
Average Molecular Weight182.1733
Monoisotopic Molecular Weight182.057908808
IUPAC Name2,6-dimethoxybenzoic acid
Traditional Name2,6-dimethoxybenzoic acid
CAS Registry Number1466-76-8
SMILES
COC1=CC=CC(OC)=C1C(O)=O
InChI Identifier
InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChI KeyMBIZFBDREVRUHY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentO-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • O-methoxybenzoic acid or derivatives
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Benzoic acid
  • Methoxybenzene
  • Anisole
  • Phenol ether
  • Phenoxy compound
  • Benzoyl
  • Alkyl aryl ether
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point186 °CNot Available
Boiling Point314.45 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility14680 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.66Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.14 g/LALOGPS
logP1.65ALOGPS
logP1.32ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.24 m³·mol⁻¹ChemAxon
Polarizability17.44 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.1231661259
DarkChem[M-H]-138.9231661259
DeepCCS[M+H]+136.79130932474
DeepCCS[M-H]-132.96330932474
DeepCCS[M-2H]-170.12630932474
DeepCCS[M+Na]+145.66530932474
AllCCS[M+H]+139.032859911
AllCCS[M+H-H2O]+134.732859911
AllCCS[M+NH4]+142.932859911
AllCCS[M+Na]+144.132859911
AllCCS[M-H]-136.332859911
AllCCS[M+Na-2H]-137.232859911
AllCCS[M+HCOO]-138.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-Dimethoxybenzoic acidCOC1=CC=CC(OC)=C1C(O)=O2464.4Standard polar33892256
2,6-Dimethoxybenzoic acidCOC1=CC=CC(OC)=C1C(O)=O1532.6Standard non polar33892256
2,6-Dimethoxybenzoic acidCOC1=CC=CC(OC)=C1C(O)=O1679.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,6-Dimethoxybenzoic acid,1TMS,isomer #1COC1=CC=CC(OC)=C1C(=O)O[Si](C)(C)C1652.4Semi standard non polar33892256
2,6-Dimethoxybenzoic acid,1TBDMS,isomer #1COC1=CC=CC(OC)=C1C(=O)O[Si](C)(C)C(C)(C)C1903.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2,6-Dimethoxybenzoic acid EI-B (Non-derivatized)splash10-05q0-4900000000-8fa93aa71c0727319dfb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,6-Dimethoxybenzoic acid EI-B (Non-derivatized)splash10-05q0-4900000000-8fa93aa71c0727319dfb2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethoxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-02ar-2900000000-c719f5c066b9dfb01a9f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethoxybenzoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-9430000000-785d9d6d40188fd0a8502017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethoxybenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethoxybenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 10V, Negative-QTOFsplash10-0a4i-0900000000-f15eb328dd565095da982021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 40V, Positive-QTOFsplash10-0a4i-5900000000-8e56b64ce99317b647582021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 20V, Negative-QTOFsplash10-001i-6900000000-5cc2b06c609c3d20c0bd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 10V, Negative-QTOFsplash10-0006-2900000000-7a3fce8d80e0ae4a702a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 20V, Negative-QTOFsplash10-0a4l-7900000000-8231d2d34b8a756a92152021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 40V, Negative-QTOFsplash10-0006-9100000000-fbd788ebabccdf0b458a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 40V, Negative-QTOFsplash10-0fte-9800000000-45c0341e64746a35750e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 75V, Positive-QTOFsplash10-06di-0900000000-14cf43a05e3012e68e652021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 90V, Positive-QTOFsplash10-0ab9-1900000000-a10759c84e9d7df2c94e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 75V, Positive-QTOFsplash10-06di-0900000000-f003da708e393842b0d02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 10V, Positive-QTOFsplash10-014i-0900000000-a7411d9e99ef61eae3e02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 20V, Positive-QTOFsplash10-014i-0900000000-64bed7ae45aee72459b92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 60V, Positive-QTOFsplash10-014i-0900000000-accb7c26a278bdefd6742021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 45V, Positive-QTOFsplash10-014i-0900000000-7d92b6c0d1ddbb0f44062021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 15V, Positive-QTOFsplash10-014i-0900000000-3ee13473a9a7568925362021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 30V, Positive-QTOFsplash10-014i-0900000000-21f7dd788abf2bb9f9ee2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 10V, Positive-QTOFsplash10-001i-0900000000-b4f351090eb8b8fe8d7b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 20V, Positive-QTOFsplash10-0159-0900000000-3373b93bb0de57ae2d422016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 40V, Positive-QTOFsplash10-0f8i-9800000000-904eece7781fcdc993dd2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 10V, Negative-QTOFsplash10-0019-0900000000-615ceefdc9049ed044f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 20V, Negative-QTOFsplash10-000i-1900000000-25d130dd8d5d8c2c2deb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 40V, Negative-QTOFsplash10-0540-9700000000-159e247fa4876232a5512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 10V, Negative-QTOFsplash10-001i-0900000000-49a059652c5c432bc06e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 20V, Negative-QTOFsplash10-000i-0900000000-9f74d78f6a82c515e5932021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxybenzoic acid 40V, Negative-QTOFsplash10-0a4i-9700000000-573045c4bbe1cc7b578e2021-09-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.136 +/- 0.022 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.14 +/- 0.029 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.136 +/- 0.027 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.232 +/- 0.064 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.117 +/- 0.021 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.089 +/- 0.024 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.115 +/- 0.025 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified1.035 +/- 0.902 uMAdult (>18 years old)Male
Normal		 details
UrineDetected and Quantified0.376 +/- 0.055 umol/mmol creatinineAdult (>18 years old)Male
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID441
FooDB IDFDB000231
KNApSAcK IDC00040794
Chemspider ID14381
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15109
PDB IDBO7
ChEBI ID545935
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1166871
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]