Hmdb loader

Showing metabocard for 1,2,3-Trimethoxy-5-ethylbenzene (HMDB0302381)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:21:27 UTC
Update Date2021-09-23 17:21:27 UTC
HMDB IDHMDB0302381
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,3-Trimethoxy-5-ethylbenzene
Description1,2,6-trimethoxy-4-methylidenecyclohexa-2,5-dien-1-yl belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review a significant number of articles have been published on 1,2,6-trimethoxy-4-methylidenecyclohexa-2,5-dien-1-yl.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302381 (1,2,3-Trimethoxy-5-ethylbenzene)


  Mrv1533007301516532D          

 13 13  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    1.4289   -1.6500    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
    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
  7  1  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
M  RAD  1  10   2
M  END
Download

3D MOL for HMDB0302381 (1,2,3-Trimethoxy-5-ethylbenzene)

HMDB0302381
     RDKit          3D
1,2,3-Trimethoxy-5-ethylbenzene
 26 26  0  0  0  0  0  0  0  0999 V2000
    0.3014   -3.1166   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -1.8099   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -0.9665   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    0.3633    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474    1.1204    0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    1.1297   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    1.0097    0.0544 C   0  0  0  0  0  3  0  0  0  0  0  0
   -0.2866    2.0104    0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    1.5416    2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    0.1400   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    0.7093   -0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    0.4768   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -1.1736   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731   -3.7218   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -3.6067   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -1.4479    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186    1.8650    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    0.1641   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083    1.4927   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    0.8028    2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933    2.4085    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    1.1349    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345    1.0053   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -0.6252   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245    0.8585   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760   -1.7650   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13  2  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
 12 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
M  RAD  1   7   2
M  END
Download

3D SDF for HMDB0302381 (1,2,3-Trimethoxy-5-ethylbenzene)


  Mrv1533007301516532D          

 13 13  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    1.4289   -1.6500    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
    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
  7  1  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
M  RAD  1  10   2
M  END
> <DATABASE_ID>
HMDB0302381

> <DATABASE_NAME>
hmdb

> <SMILES>
CO[C]1C(OC)=CC(=C)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C10H13O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1H2,2-4H3

> <INCHI_KEY>
RZJRTUMXCDSWJK-UHFFFAOYSA-N

> <FORMULA>
C10H13O3

> <MOLECULAR_WEIGHT>
181.211

> <EXACT_MASS>
181.086469279

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.307981831549476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,6-trimethoxy-4-methylidenecyclohexa-2,5-dien-1-yl

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
0.8714626593333328

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.420597443876823

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
54.070200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,6-trimethoxy-4-methylidenecyclohexa-2,5-dien-1-yl

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302381 (1,2,3-Trimethoxy-5-ethylbenzene)

HMDB0302381
     RDKit          3D
1,2,3-Trimethoxy-5-ethylbenzene
 26 26  0  0  0  0  0  0  0  0999 V2000
    0.3014   -3.1166   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -1.8099   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -0.9665   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    0.3633    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474    1.1204    0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    1.1297   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    1.0097    0.0544 C   0  0  0  0  0  3  0  0  0  0  0  0
   -0.2866    2.0104    0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    1.5416    2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    0.1400   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    0.7093   -0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    0.4768   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -1.1736   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731   -3.7218   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -3.6067   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -1.4479    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186    1.8650    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    0.1641   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083    1.4927   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    0.8028    2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933    2.4085    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    1.1349    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345    1.0053   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -0.6252   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245    0.8585   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760   -1.7650   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13  2  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
 12 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
M  RAD  1   7   2
M  END
Download

PDB for HMDB0302381 (1,2,3-Trimethoxy-5-ethylbenzene)

HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   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  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5    7    8                                                       
CONECT    6    7    9                                                       
CONECT    7    1    5    6                                                  
CONECT    8    5   10   11                                                  
CONECT    9    6   10   12                                                  
CONECT   10    8    9   13                                                  
CONECT   11    2    8                                                       
CONECT   12    3    9                                                       
CONECT   13    4   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0302381 (1,2,3-Trimethoxy-5-ethylbenzene)

COMPND    HMDB0302381
HETATM    1  C1  UNL     1       0.301  -3.117  -0.406  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.206  -1.810  -0.258  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.365  -0.966  -0.006  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.237   0.363   0.141  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.347   1.120   0.375  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.525   1.130  -0.381  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.062   1.010   0.054  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.287   2.010   0.972  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.630   1.542   2.232  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.202   0.140  -0.198  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.462   0.709  -0.289  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.269   0.477  -1.427  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.096  -1.174  -0.346  1.00  0.00           C  
HETATM   14  H1  UNL     1      -0.573  -3.722  -0.592  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.259  -3.607  -0.344  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.322  -1.448   0.057  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.219   1.865   0.098  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.043   0.164  -0.436  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.308   1.493  -1.391  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.101   0.803   2.615  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.593   2.409   2.925  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.654   1.135   2.285  1.00  0.00           H  
HETATM   23  H10 UNL     1      -4.234   1.005  -1.330  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.470  -0.625  -1.515  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.724   0.858  -2.306  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.976  -1.765  -0.530  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   13
CONECT    3    4    4   16
CONECT    4    5    7
CONECT    5    6
CONECT    6   17   18   19
CONECT    7    8   10
CONECT    8    9
CONECT    9   20   21   22
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   23   24   25
CONECT   13   26
END
Download

SMILES for HMDB0302381 (1,2,3-Trimethoxy-5-ethylbenzene)

CO[C]1C(OC)=CC(=C)C=C1OC
Download

INCHI for HMDB0302381 (1,2,3-Trimethoxy-5-ethylbenzene)

InChI=1S/C10H13O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1H2,2-4H3
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H13O3
Average Molecular Weight181.211
Monoisotopic Molecular Weight181.086469279
IUPAC Name1,2,6-trimethoxy-4-methylidenecyclohexa-2,5-dien-1-yl
Traditional Name1,2,6-trimethoxy-4-methylidenecyclohexa-2,5-dien-1-yl
CAS Registry NumberNot Available
SMILES
CO[C]1C(OC)=CC(=C)C=C1OC
InChI Identifier
InChI=1S/C10H13O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1H2,2-4H3
InChI KeyRZJRTUMXCDSWJK-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 DescriptorsNot Available
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
logP1.6ALOGPS
logP0.87ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.07 m³·mol⁻¹ChemAxon
Polarizability19.31 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]+140.92132859911
AllCCS[M+H-H2O]+136.69732859911
AllCCS[M+Na]+145.98932859911
AllCCS[M+NH4]+144.85532859911
AllCCS[M-H]-140.42532859911
AllCCS[M+Na-2H]-141.52632859911
AllCCS[M+HCOO]-142.80932859911
DeepCCS[M+H]+135.50830932474
DeepCCS[M-H]-132.80330932474
DeepCCS[M-2H]-168.7530932474
DeepCCS[M+Na]+143.85430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-ethylbenzene 10V, Positive-QTOFsplash10-001i-0900000000-bb39bd4ac08ec987d6022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-ethylbenzene 20V, Positive-QTOFsplash10-001i-0900000000-99aa7c1c26ced5be5db82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-ethylbenzene 40V, Positive-QTOFsplash10-0kai-9600000000-a44ca3db2a8804ad31c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-ethylbenzene 10V, Negative-QTOFsplash10-001i-0900000000-418903580a60b08b6bcc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-ethylbenzene 20V, Negative-QTOFsplash10-001i-0900000000-4a07a3a0e4d91a86e37c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-ethylbenzene 40V, Negative-QTOFsplash10-0a4r-7900000000-949333377087a089af702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-ethylbenzene 10V, Positive-QTOFsplash10-001i-1900000000-397539203dfaeaf7cb182021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-ethylbenzene 20V, Positive-QTOFsplash10-0ue9-3900000000-f30701d412b2f51245992021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trimethoxy-5-ethylbenzene 40V, Positive-QTOFsplash10-0uyi-9200000000-bd6c51703dfb7f9c68af2021-10-21Wishart LabView Spectrum
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 IDFDB004372
KNApSAcK IDNot Available
Chemspider ID10819493
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57450254
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available