Hmdb loader

Showing metabocard for 1,3,5-Trimethoxybenzene (HMDB0059963)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2013-04-09 21:16:32 UTC
Update Date2023-02-21 17:29:39 UTC
HMDB IDHMDB0059963
Secondary Accession Numbers
  • HMDB59963
Metabolite Identification
Common Name1,3,5-Trimethoxybenzene
Description1,3,5-Trimethoxybenzene has been found to be a potential biomarker of flavonoid intake in human. Flavonoids are phytochemicals that are widespread in the human diet. Despite limitations in their bioavailability, experimental and epidemiological data suggest health benefits of flavonoid consumption. Valid biomarkers of flavonoid intake may be useful for estimating exposure in a range of settings. However, to date, few useful flavonoid biomarkers have been identified. A recent urine analysis suggested that urinary 4-ethylphenol, benzoic acid, and 4-ethylbenzoic acid may be potential biomarkers of quercetin intake and 1,3,5-trimethoxybenzene, 4-O-methylgallic acid, 3-O-methylgallic acid, and gallic acid may be potential markers of epigallocatechin gallate intake. Potential biomarkers of (-)-epicatechin were not identified. These urinary biomarkers may provide an accurate indication of flavonoid exposure (PMID: 19812218 ).
Structure
Data?1677000579
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059963 (1,3,5-Trimethoxybenzene)

 
  Mrv0541 02271201262D          
 
 12 12  0  0  0  0            999 V2000
   17.5725   -9.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5725  -10.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3150  -10.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0162  -10.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0162   -9.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3150   -9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7175   -9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4600   -9.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3150  -11.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5725  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8712   -9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8712   -8.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  1 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059963 (1,3,5-Trimethoxybenzene)

HMDB0059963
     RDKit          3D
1,3,5-Trimethoxybenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.2151   -1.8135    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -0.4979    0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -0.2488    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -1.2621    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -1.0066   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -2.0826   -0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -1.9570   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521    0.2995   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    1.3358   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996    2.6580   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    3.7322   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906    1.0417    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2483   -1.8039    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -2.3146   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -2.3859    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -2.2839    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -2.9276   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   -1.7420    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.1687   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    0.5044   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663    4.6405   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    3.8777    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    3.5629   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065    1.8425    0.0617 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  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0059963 (1,3,5-Trimethoxybenzene)

 
  Mrv0541 02271201262D          
 
 12 12  0  0  0  0            999 V2000
   17.5725   -9.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5725  -10.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3150  -10.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0162  -10.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0162   -9.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3150   -9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7175   -9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4600   -9.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3150  -11.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5725  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8712   -9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8712   -8.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  1 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059963

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=CC(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3

> <INCHI_KEY>
LKUDPHPHKOZXCD-UHFFFAOYSA-N

> <FORMULA>
C9H12O3

> <MOLECULAR_WEIGHT>
168.1898

> <EXACT_MASS>
168.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.573591835546477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,5-trimethoxybenzene

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.5002320189999994

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.370478967974307

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
45.4476

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trimethoxybenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059963 (1,3,5-Trimethoxybenzene)

HMDB0059963
     RDKit          3D
1,3,5-Trimethoxybenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.2151   -1.8135    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -0.4979    0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -0.2488    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -1.2621    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -1.0066   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -2.0826   -0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -1.9570   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521    0.2995   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    1.3358   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996    2.6580   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    3.7322   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906    1.0417    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2483   -1.8039    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -2.3146   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -2.3859    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -2.2839    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -2.9276   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   -1.7420    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.1687   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    0.5044   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663    4.6405   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    3.8777    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    3.5629   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065    1.8425    0.0617 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  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0059963 (1,3,5-Trimethoxybenzene)

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      32.802 -18.018   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.802 -19.558   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.188 -20.328   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.497 -19.558   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.497 -18.018   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.188 -17.248   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      36.806 -17.248   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      38.192 -18.018   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      34.188 -21.868   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      32.802 -22.638   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      31.493 -17.248   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      31.493 -15.708   0.000  0.00  0.00           C+0
CONECT    1    6    2   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    9    4                                                  
CONECT    4    3    5                                                       
CONECT    5    7    4    6                                                  
CONECT    6    1    5                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    3   10                                                       
CONECT   10    9                                                            
CONECT   11    1   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0059963 (1,3,5-Trimethoxybenzene)

COMPND    HMDB0059963
HETATM    1  C1  UNL     1      -3.215  -1.814   0.296  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.750  -0.498   0.221  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.377  -0.249   0.106  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.441  -1.262   0.063  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.913  -1.007  -0.051  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.789  -2.083  -0.087  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.173  -1.957  -0.199  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.352   0.299  -0.124  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.443   1.336  -0.083  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.900   2.658  -0.158  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.006   3.732  -0.119  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.891   1.042   0.030  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.248  -1.804   0.723  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.181  -2.315  -0.701  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.592  -2.386   1.043  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.772  -2.284   0.119  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.592  -2.928  -0.550  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.625  -1.742   0.782  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.507  -1.169  -0.899  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.408   0.504  -0.212  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.566   4.641  -0.440  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.295   3.878   0.952  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.894   3.563  -0.771  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.607   1.843   0.062  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   16
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   17   18   19
CONECT    8    9   20
CONECT    9   10   12   12
CONECT   10   11
CONECT   11   21   22   23
CONECT   12   24
END
Download

SMILES for HMDB0059963 (1,3,5-Trimethoxybenzene)

COC1=CC(OC)=CC(OC)=C1
Download

INCHI for HMDB0059963 (1,3,5-Trimethoxybenzene)

InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Phloroglucinol trimethyl etherChEBI
Sym-trimethoxybenzeneChEBI
1,3,5-TrimethoxybenzolHMDB
TrimethylphloroglucinolHMDB
Chemical FormulaC9H12O3
Average Molecular Weight168.1898
Monoisotopic Molecular Weight168.07864425
IUPAC Name1,3,5-trimethoxybenzene
Traditional Name1,3,5-trimethoxybenzene
CAS Registry Number621-23-8
SMILES
COC1=CC(OC)=CC(OC)=C1
InChI Identifier
InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
InChI KeyLKUDPHPHKOZXCD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
Water Solubility1.36 g/LALOGPS
logP1.96ALOGPS
logP1.5ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.45 m³·mol⁻¹ChemAxon
Polarizability17.57 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.43531661259
DarkChem[M-H]-137.93731661259
DeepCCS[M+H]+135.9930932474
DeepCCS[M-H]-132.1630932474
DeepCCS[M-2H]-169.67730932474
DeepCCS[M+Na]+145.21730932474
AllCCS[M+H]+135.632859911
AllCCS[M+H-H2O]+131.232859911
AllCCS[M+NH4]+139.732859911
AllCCS[M+Na]+140.932859911
AllCCS[M-H]-134.932859911
AllCCS[M+Na-2H]-136.232859911
AllCCS[M+HCOO]-137.632859911

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, 2022.4.77 minutes32390414
Predicted by Siyang on May 30, 202213.6115 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.08 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1914.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid464.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid178.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid273.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid190.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid540.7 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 Acid630.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)140.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1220.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid411.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1122.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid397.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid401.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate463.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA415.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water43.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3,5-TrimethoxybenzeneCOC1=CC(OC)=CC(OC)=C12190.8Standard polar33892256
1,3,5-TrimethoxybenzeneCOC1=CC(OC)=CC(OC)=C11354.8Standard non polar33892256
1,3,5-TrimethoxybenzeneCOC1=CC(OC)=CC(OC)=C11399.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,3,5-Trimethoxybenzene EI-B (Non-derivatized)splash10-014i-0900000000-1ec4b60c1463858d3e542017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,3,5-Trimethoxybenzene EI-B (Non-derivatized)splash10-014i-0900000000-1ec4b60c1463858d3e542018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3,5-Trimethoxybenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-0900000000-6c353a008c04d365dbb72017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3,5-Trimethoxybenzene 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 - 1,3,5-Trimethoxybenzene 10V, Positive-QTOFsplash10-014i-0900000000-25d28b6253050c1451ee2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trimethoxybenzene 20V, Positive-QTOFsplash10-014i-0900000000-ec8a7c68a54619c509b32015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trimethoxybenzene 40V, Positive-QTOFsplash10-06ei-3900000000-92df4d5d463a6dc787392015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trimethoxybenzene 10V, Negative-QTOFsplash10-014i-0900000000-7e7c90cffdb3caf8838e2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trimethoxybenzene 20V, Negative-QTOFsplash10-014i-0900000000-6eda8c13b6ae86b7a2cf2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trimethoxybenzene 40V, Negative-QTOFsplash10-0cl9-5900000000-b870333cc4b78cc87a912015-05-27Wishart 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 LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.273 +/- 0.153 umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified0.717 +/- 0.629 umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified0.086 +/- 0.056 umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified2.158 +/- 0.152 umol/mmol creatinineAdult (>18 years old)MaleNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030005
KNApSAcK IDNot Available
Chemspider ID21111723
KEGG Compound IDNot Available
BioCyc IDCPD-9500
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69301
PDB IDNot Available
ChEBI ID31038
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. Loke WM, Jenner AM, Proudfoot JM, McKinley AJ, Hodgson JM, Halliwell B, Croft KD: A metabolite profiling approach to identify biomarkers of flavonoid intake in humans. J Nutr. 2009 Dec;139(12):2309-14. doi: 10.3945/jn.109.113613. Epub 2009 Oct 7. [PubMed:19812218 ]