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Showing metabocard for 5-methoxy-6-(2-propenyl)-1,3-benzodioxole (HMDB0303894)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:27:07 UTC
Update Date2021-09-24 05:27:07 UTC
HMDB IDHMDB0303894
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-methoxy-6-(2-propenyl)-1,3-benzodioxole
Description5-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on 5-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303894 (5-methoxy-6-(2-propenyl)-1,3-benzodioxole)


  Mrv1533004171520432D          

 14 15  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0303894 (5-methoxy-6-(2-propenyl)-1,3-benzodioxole)

HMDB0303894
     RDKit          3D
5-methoxy-6-(2-propenyl)-1,3-benzodioxole
 26 27  0  0  0  0  0  0  0  0999 V2000
   -3.4932   -1.7955    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -0.6910    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -0.4368   -1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -0.2369   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -1.2466   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905   -1.1135   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817    0.0898    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    1.1207    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    0.9443   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951    1.9240    0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    3.1546    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257   -0.0360    0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -1.4146    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -1.9399   -0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305   -1.8605    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -2.6091   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.1065    0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    0.4136   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -1.3296   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -2.1853   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    2.0570    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    3.8190    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    2.9938    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    3.6725    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8804   -1.6177    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -1.7825    1.4140 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  2  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
  9  4  1  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  8 21  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
M  END
Download

3D SDF for HMDB0303894 (5-methoxy-6-(2-propenyl)-1,3-benzodioxole)


  Mrv1533004171520432D          

 14 15  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303894

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(OCO2)C=C1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3,5-6H,1,4,7H2,2H3

> <INCHI_KEY>
FYRHTIWFKXZWAD-UHFFFAOYSA-N

> <FORMULA>
C11H12O3

> <MOLECULAR_WEIGHT>
192.214

> <EXACT_MASS>
192.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.1850969671907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.537378751

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4841317363722775

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
52.5754

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sarisan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303894 (5-methoxy-6-(2-propenyl)-1,3-benzodioxole)

HMDB0303894
     RDKit          3D
5-methoxy-6-(2-propenyl)-1,3-benzodioxole
 26 27  0  0  0  0  0  0  0  0999 V2000
   -3.4932   -1.7955    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -0.6910    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -0.4368   -1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -0.2369   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -1.2466   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905   -1.1135   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817    0.0898    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    1.1207    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    0.9443   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951    1.9240    0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    3.1546    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257   -0.0360    0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -1.4146    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -1.9399   -0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305   -1.8605    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -2.6091   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.1065    0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    0.4136   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -1.3296   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -2.1853   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    2.0570    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    3.8190    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    2.9938    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    3.6725    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8804   -1.6177    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -1.7825    1.4140 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  2  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
  9  4  1  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  8 21  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
M  END
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PDB for HMDB0303894 (5-methoxy-6-(2-propenyl)-1,3-benzodioxole)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0303894 (5-methoxy-6-(2-propenyl)-1,3-benzodioxole)

COMPND    HMDB0303894
HETATM    1  C1  UNL     1      -3.493  -1.796   0.191  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.774  -0.691   0.053  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.865  -0.437  -1.074  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.457  -0.237  -0.652  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.463  -1.247  -0.832  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.791  -1.113  -0.457  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.182   0.090   0.118  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.267   1.121   0.309  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.039   0.944  -0.078  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.995   1.924   0.081  1.00  0.00           O  
HETATM   11  C10 UNL     1      -0.589   3.155   0.671  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.526  -0.036   0.392  1.00  0.00           O  
HETATM   13  C11 UNL     1       3.831  -1.415   0.389  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.905  -1.940  -0.516  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.130  -1.860   1.076  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.477  -2.609  -0.512  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.836   0.106   0.808  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.220   0.414  -1.712  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.921  -1.330  -1.747  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.161  -2.185  -1.280  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.560   2.057   0.754  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.459   3.819   0.872  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.052   2.994   1.630  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.142   3.672   0.002  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.880  -1.618   0.101  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.601  -1.782   1.414  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4   18   19
CONECT    4    5    5    9
CONECT    5    6   20
CONECT    6    7    7   14
CONECT    7    8   12
CONECT    8    9    9   21
CONECT    9   10
CONECT   10   11
CONECT   11   22   23   24
CONECT   12   13
CONECT   13   14   25   26
END
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SMILES for HMDB0303894 (5-methoxy-6-(2-propenyl)-1,3-benzodioxole)

COC1=CC2=C(OCO2)C=C1CC=C
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INCHI for HMDB0303894 (5-methoxy-6-(2-propenyl)-1,3-benzodioxole)

InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3,5-6H,1,4,7H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Allyl-2-methoxy-4,5-(methylenedioxy)benzeneMeSH
Chemical FormulaC11H12O3
Average Molecular Weight192.214
Monoisotopic Molecular Weight192.078644246
IUPAC Name5-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole
Traditional Namesarisan
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(OCO2)C=C1CC=C
InChI Identifier
InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3,5-6H,1,4,7H2,2H3
InChI KeyFYRHTIWFKXZWAD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Ether
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
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
logP2.46ALOGPS
logP2.54ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.58 m³·mol⁻¹ChemAxon
Polarizability20.19 ųChemAxon
Number of Rings2ChemAxon
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]+140.11132859911
AllCCS[M+H-H2O]+135.72532859911
AllCCS[M+Na]+145.37732859911
AllCCS[M+NH4]+144.19832859911
AllCCS[M-H]-141.88732859911
AllCCS[M+Na-2H]-142.09932859911
AllCCS[M+HCOO]-142.4232859911
DeepCCS[M+H]+140.1130932474
DeepCCS[M-H]-137.71930932474
DeepCCS[M-2H]-172.81930932474
DeepCCS[M+Na]+147.6530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methoxy-6-(2-propenyl)-1,3-benzodioxole 10V, Positive-QTOFsplash10-0006-0900000000-704fd6fc36639aca627d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methoxy-6-(2-propenyl)-1,3-benzodioxole 20V, Positive-QTOFsplash10-0006-2900000000-73a910d4846fa8b859742019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methoxy-6-(2-propenyl)-1,3-benzodioxole 40V, Positive-QTOFsplash10-0002-9300000000-a1657228d6d45d9e2a2c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methoxy-6-(2-propenyl)-1,3-benzodioxole 10V, Negative-QTOFsplash10-0006-0900000000-4c11f7dddcfd316e60d22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methoxy-6-(2-propenyl)-1,3-benzodioxole 20V, Negative-QTOFsplash10-0006-0900000000-415ec12e56849f462b262019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methoxy-6-(2-propenyl)-1,3-benzodioxole 40V, Negative-QTOFsplash10-002b-4900000000-36802100848ca850822b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methoxy-6-(2-propenyl)-1,3-benzodioxole 10V, Positive-QTOFsplash10-0006-0900000000-aadae9b675f2cf9307962021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methoxy-6-(2-propenyl)-1,3-benzodioxole 20V, Positive-QTOFsplash10-0006-0900000000-dee18cb987b77641958a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methoxy-6-(2-propenyl)-1,3-benzodioxole 40V, Positive-QTOFsplash10-00ks-4900000000-66b343055bb278677c132021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methoxy-6-(2-propenyl)-1,3-benzodioxole 10V, Negative-QTOFsplash10-0006-0900000000-3b8fc77e2c5dffca77652021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methoxy-6-(2-propenyl)-1,3-benzodioxole 20V, Negative-QTOFsplash10-0006-0900000000-f0fd0c592c841c5449602021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methoxy-6-(2-propenyl)-1,3-benzodioxole 40V, Negative-QTOFsplash10-0002-8900000000-125c2ac9f261c7da2d532021-10-21Wishart 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 IDFDB029737
KNApSAcK IDC00002773
Chemspider ID85986
KEGG Compound IDC10493
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 IDrw1551781
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available