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Showing metabocard for Osmorhizole (HMDB0040356)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:53:10 UTC
Update Date2023-02-21 17:28:12 UTC
HMDB IDHMDB0040356
Secondary Accession Numbers
  • HMDB40356
Metabolite Identification
Common NameOsmorhizole
DescriptionOsmorhizole belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Osmorhizole has been detected, but not quantified in, green vegetables. This could make osmorhizole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Osmorhizole.
Structure
Data?1677000492
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040356 (Osmorhizole)


  Mrv0541 05061311472D          

 13 13  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040356 (Osmorhizole)

HMDB0040356
     RDKit          3D
Osmorhizole
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.2445    2.3301   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    1.1724   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773    0.3314   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    0.1382   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    0.8224   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    0.5928   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.3017    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -0.5030    0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    0.2073    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -0.9984    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -0.7684    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735   -1.4724    0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   -2.3805    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795    2.6586   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262    2.9550    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132    0.8538    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    0.8555   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -0.6432   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    1.5515   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    1.1647   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -0.0647    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551   -0.0728   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    1.2993    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -1.7210    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -1.9728    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -2.7809    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -3.2534    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11  4  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
M  END
Download

3D SDF for HMDB0040356 (Osmorhizole)


  Mrv0541 05061311472D          

 13 13  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040356

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)8-11(9)13-3/h4,6-8H,1,5H2,2-3H3

> <INCHI_KEY>
HZLYHZSHPUFYAR-UHFFFAOYSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.2277

> <EXACT_MASS>
178.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.831379482426076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dimethoxy-1-(prop-2-en-1-yl)benzene

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.756474017666666

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5402985381332694

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
53.2717

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethoxy-1-(prop-2-en-1-yl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040356 (Osmorhizole)

HMDB0040356
     RDKit          3D
Osmorhizole
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.2445    2.3301   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    1.1724   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773    0.3314   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    0.1382   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    0.8224   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    0.5928   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.3017    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -0.5030    0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    0.2073    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -0.9984    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -0.7684    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735   -1.4724    0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   -2.3805    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795    2.6586   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262    2.9550    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132    0.8538    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    0.8555   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -0.6432   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    1.5515   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    1.1647   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -0.0647    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551   -0.0728   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    1.2993    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -1.7210    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -1.9728    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -2.7809    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -3.2534    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11  4  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
M  END
Download

PDB for HMDB0040356 (Osmorhizole)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4    1    5                                                       
CONECT    5    4    9                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8   10   11                                                       
CONECT    9    5    6   11                                                  
CONECT   10    7    8   12                                                  
CONECT   11    8    9   13                                                  
CONECT   12    2   10                                                       
CONECT   13    3   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0040356 (Osmorhizole)

COMPND    HMDB0040356
HETATM    1  C1  UNL     1      -3.245   2.330  -0.529  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.739   1.172  -0.173  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.077   0.331  -1.207  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.674   0.138  -0.754  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.372   0.822  -1.311  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.646   0.593  -0.838  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.909  -0.302   0.176  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.207  -0.503   0.622  1.00  0.00           O  
HETATM    9  C8  UNL     1       4.285   0.207   0.044  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.865  -0.998   0.747  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.409  -0.768   0.274  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.474  -1.472   0.850  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.207  -2.380   1.880  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.180   2.659  -1.547  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.726   2.955   0.197  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.813   0.854   0.861  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.063   0.856  -2.175  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.581  -0.643  -1.373  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.203   1.551  -2.130  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.465   1.165  -1.313  1.00  0.00           H  
HETATM   21  H8  UNL     1       5.211  -0.065   0.557  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.355  -0.073  -1.023  1.00  0.00           H  
HETATM   23  H10 UNL     1       4.066   1.299   0.179  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.045  -1.721   1.559  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.599  -1.973   2.707  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.173  -2.781   2.265  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.668  -3.253   1.456  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4   17   18
CONECT    4    5    5   11
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   10
CONECT    8    9
CONECT    9   21   22   23
CONECT   10   11   11   24
CONECT   11   12
CONECT   12   13
CONECT   13   25   26   27
END
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SMILES for HMDB0040356 (Osmorhizole)

COC1=CC(OC)=C(CC=C)C=C1
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INCHI for HMDB0040356 (Osmorhizole)

InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)8-11(9)13-3/h4,6-8H,1,5H2,2-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Allyl-2,4-dimethoxy-benzeneHMDB
1-Allyl-2,4-dimethoxybenzeneHMDB
1-Allyl-2,4-dimethoxybenzene, 8ciHMDB
2,4-Dimethoxy-1-(2-propenyl)benzene, 9ciHMDB
Chemical FormulaC11H14O2
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
IUPAC Name2,4-dimethoxy-1-(prop-2-en-1-yl)benzene
Traditional Name2,4-dimethoxy-1-(prop-2-en-1-yl)benzene
CAS Registry Number3698-23-5
SMILES
COC1=CC(OC)=C(CC=C)C=C1
InChI Identifier
InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)8-11(9)13-3/h4,6-8H,1,5H2,2-3H3
InChI KeyHZLYHZSHPUFYAR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
Alternative Parents
Substituents
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility52.43 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP2.97ALOGPS
logP2.76ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.27 m³·mol⁻¹ChemAxon
Polarizability19.83 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]+141.45131661259
DarkChem[M-H]-140.0431661259
DeepCCS[M+H]+141.73230932474
DeepCCS[M-H]-138.34430932474
DeepCCS[M-2H]-175.51130932474
DeepCCS[M+Na]+151.04930932474
AllCCS[M+H]+138.232859911
AllCCS[M+H-H2O]+133.932859911
AllCCS[M+NH4]+142.332859911
AllCCS[M+Na]+143.532859911
AllCCS[M-H]-139.632859911
AllCCS[M+Na-2H]-140.432859911
AllCCS[M+HCOO]-141.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OsmorhizoleCOC1=CC(OC)=C(CC=C)C=C11989.3Standard polar33892256
OsmorhizoleCOC1=CC(OC)=C(CC=C)C=C11383.1Standard non polar33892256
OsmorhizoleCOC1=CC(OC)=C(CC=C)C=C11410.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Osmorhizole GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fs-1900000000-230711488a9c85c906862017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Osmorhizole 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 - Osmorhizole 10V, Positive-QTOFsplash10-004i-0900000000-1cf564f4c72c4216a9662017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Osmorhizole 20V, Positive-QTOFsplash10-004i-2900000000-2073eb712b174b796eae2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Osmorhizole 40V, Positive-QTOFsplash10-000f-9500000000-eb163e8be97abf498a392017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Osmorhizole 10V, Negative-QTOFsplash10-004i-0900000000-c17fb7df242ec99891242017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Osmorhizole 20V, Negative-QTOFsplash10-004i-0900000000-7de73e35ea5aea25d71c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Osmorhizole 40V, Negative-QTOFsplash10-0kcr-4900000000-39be411cfc12b52f1a202017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Osmorhizole 10V, Negative-QTOFsplash10-004i-0900000000-c1672a194ee17bea60122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Osmorhizole 20V, Negative-QTOFsplash10-004r-0900000000-a5acdc8c23de2fe565d82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Osmorhizole 40V, Negative-QTOFsplash10-00l2-4900000000-769df069a03b8c1b5d2c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Osmorhizole 10V, Positive-QTOFsplash10-004i-0900000000-09bbc89458a3b3f583942021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Osmorhizole 20V, Positive-QTOFsplash10-004i-0900000000-bfeb091742c3ae73e0f82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Osmorhizole 40V, Positive-QTOFsplash10-009f-8900000000-e818178484405ae2c5b22021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB020083
KNApSAcK IDC00054706
Chemspider ID2340972
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3083821
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1559811
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .