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Showing metabocard for 1,2,3-Trimethoxy-5-methylbenzene (HMDB0303725)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:09:07 UTC
Update Date2021-09-24 04:09:07 UTC
HMDB IDHMDB0303725
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,3-Trimethoxy-5-methylbenzene
Description1,2,3-trimethoxy-5-methylbenzene is a member of the class of compounds known as anisoles. Anisoles are organic compounds containing a methoxybenzene or a derivative thereof. 1,2,3-trimethoxy-5-methylbenzene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1,2,3-trimethoxy-5-methylbenzene can be found in safflower and tea, which makes 1,2,3-trimethoxy-5-methylbenzene a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303725 (1,2,3-Trimethoxy-5-methylbenzene)


  Mrv0541 02241219022D          

 13 13  0  0  0  0            999 V2000
   -1.0721    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303725 (1,2,3-Trimethoxy-5-methylbenzene)

HMDB0303725
     RDKit          3D
1,2,3-Trimethoxy-5-methylbenzene
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.5852   -0.1022   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -0.8684    0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   -0.2764   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    1.0093   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    1.5219   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    2.9092   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    0.7680   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -0.5079   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -1.2539    0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909   -0.7194    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -1.0525    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -2.3472    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -2.5464    2.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776   -0.6765   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    0.8100    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804    0.2302   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    1.5625   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    3.1300   -1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    3.5935   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    3.0585   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    1.2215   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838    0.2829    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442   -0.6458   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504   -1.3751    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -1.7531    2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -2.4529    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -3.5198    2.2762 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
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 11  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
M  END
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3D SDF for HMDB0303725 (1,2,3-Trimethoxy-5-methylbenzene)


  Mrv0541 02241219022D          

 13 13  0  0  0  0            999 V2000
   -1.0721    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303725

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3

> <INCHI_KEY>
KCIZTNZGSBSSRM-UHFFFAOYSA-N

> <FORMULA>
C10H14O3

> <MOLECULAR_WEIGHT>
182.2164

> <EXACT_MASS>
182.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.728577036297366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3-trimethoxy-5-methylbenzene

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.013653408333333

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4419399112644955

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
50.4888

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trimethoxy-5-methylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303725 (1,2,3-Trimethoxy-5-methylbenzene)

HMDB0303725
     RDKit          3D
1,2,3-Trimethoxy-5-methylbenzene
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.5852   -0.1022   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -0.8684    0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   -0.2764   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    1.0093   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    1.5219   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    2.9092   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    0.7680   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -0.5079   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -1.2539    0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909   -0.7194    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -1.0525    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -2.3472    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -2.5464    2.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776   -0.6765   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    0.8100    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804    0.2302   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    1.5625   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    3.1300   -1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    3.5935   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    3.0585   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    1.2215   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838    0.2829    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442   -0.6458   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504   -1.3751    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -1.7531    2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -2.4529    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -3.5198    2.2762 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
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 11  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
M  END
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PDB for HMDB0303725 (1,2,3-Trimethoxy-5-methylbenzene)

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  C   UNK     0      -2.001   1.924   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.001   0.384   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.615  -0.386   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.615   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001  -0.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.387  -1.924   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.001  -2.694   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.615  -1.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.615  -2.694   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.001  -1.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.387  -2.694   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.615   1.924   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.001   2.694   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4   10                                                       
CONECT    6    7                                                            
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11   10                                                            
CONECT   12    4   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 HMDB0303725 (1,2,3-Trimethoxy-5-methylbenzene)

COMPND    HMDB0303725
HETATM    1  C1  UNL     1      -3.585  -0.102  -0.294  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.439  -0.868   0.024  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.196  -0.276  -0.170  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.066   1.009  -0.653  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.203   1.522  -0.816  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.359   2.909  -1.337  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.319   0.768  -0.504  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.167  -0.508  -0.025  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.280  -1.254   0.284  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.591  -0.719   0.114  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.089  -1.053   0.151  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.267  -2.347   0.636  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.383  -2.546   2.041  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.478  -0.676  -0.026  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.567   0.810   0.344  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.580   0.230  -1.352  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.971   1.563  -0.884  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.516   3.130  -1.991  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.264   3.593  -0.463  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.257   3.058  -1.930  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.291   1.221  -0.652  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.584   0.283   0.616  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.844  -0.646  -0.964  1.00  0.00           H  
HETATM   24  H11 UNL     1       4.350  -1.375   0.576  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.080  -1.753   2.441  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.572  -2.453   2.557  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.864  -3.520   2.276  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   17
CONECT    5    6    7    7
CONECT    6   18   19   20
CONECT    7    8   21
CONECT    8    9   11   11
CONECT    9   10
CONECT   10   22   23   24
CONECT   11   12
CONECT   12   13
CONECT   13   25   26   27
END
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SMILES for HMDB0303725 (1,2,3-Trimethoxy-5-methylbenzene)

COC1=CC(C)=CC(OC)=C1OC
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INCHI for HMDB0303725 (1,2,3-Trimethoxy-5-methylbenzene)

InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H14O3
Average Molecular Weight182.2164
Monoisotopic Molecular Weight182.094294314
IUPAC Name1,2,3-trimethoxy-5-methylbenzene
Traditional Name1,2,3-trimethoxy-5-methylbenzene
CAS Registry NumberNot Available
SMILES
COC1=CC(C)=CC(OC)=C1OC
InChI Identifier
InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3
InChI KeyKCIZTNZGSBSSRM-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
  • Toluene
  • 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
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.4ALOGPS
logP2.01ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.49 m³·mol⁻¹ChemAxon
Polarizability19.73 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
AllCCS[M+H]+138.59132859911
AllCCS[M+H-H2O]+134.32632859911
AllCCS[M+Na]+143.70932859911
AllCCS[M+NH4]+142.56432859911
AllCCS[M-H]-139.61232859911
AllCCS[M+Na-2H]-140.6132859911
AllCCS[M+HCOO]-141.78332859911
DeepCCS[M+H]+138.31230932474
DeepCCS[M-H]-134.61130932474
DeepCCS[M-2H]-172.14930932474
DeepCCS[M+Na]+147.68830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202213.2102 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.32 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1590.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid307.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid150.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid177.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid99.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid439.4 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 Acid462.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)139.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid988.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid320.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1114.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid315.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid316.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate477.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA431.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water32.4 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)splash10-00lr-1900000000-7f277b89d6d9c60b0dba2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-methylbenzene 10V, Positive-QTOFsplash10-001i-0900000000-7d7c14a758d8f0b4a7192019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-methylbenzene 20V, Positive-QTOFsplash10-001i-0900000000-5f0a862729816b076b1c2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-methylbenzene 40V, Positive-QTOFsplash10-014s-8900000000-c1cff5a735b6f5e997dc2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-methylbenzene 10V, Negative-QTOFsplash10-001i-0900000000-5eb9bd45fab6f20c1f622019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-methylbenzene 20V, Negative-QTOFsplash10-001i-0900000000-41ab0a3b630eb240a7b52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-methylbenzene 40V, Negative-QTOFsplash10-0a4i-3900000000-6cb479ec795a854912d92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-methylbenzene 10V, Positive-QTOFsplash10-001i-0900000000-a0ce97075834b34fa0d72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-methylbenzene 20V, Positive-QTOFsplash10-001i-0900000000-f0a475bfb5bfd1b876102021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-methylbenzene 40V, Positive-QTOFsplash10-014i-9100000000-67828db533383c7207302021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-methylbenzene 10V, Negative-QTOFsplash10-001i-0900000000-609b94dcfe7b2ab4c62f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-methylbenzene 20V, Negative-QTOFsplash10-001i-0900000000-46e39b50cc283a117b7d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-methylbenzene 40V, Negative-QTOFsplash10-0a4i-9100000000-f374a82aae73056bd91e2021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
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 IDFDB020053
KNApSAcK IDNot Available
Chemspider ID73027
KEGG Compound IDC17822
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1182721
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available