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Showing metabocard for 3-Methoxy-4,5-methylenedioxycinnamaldehyde (HMDB0035303)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:15:46 UTC
Update Date2023-02-21 17:24:45 UTC
HMDB IDHMDB0035303
Secondary Accession Numbers
  • HMDB35303
Metabolite Identification
Common Name3-Methoxy-4,5-methylenedioxycinnamaldehyde
Description3-Methoxy-4,5-methylenedioxycinnamaldehyde 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. 3-Methoxy-4,5-methylenedioxycinnamaldehyde has been detected, but not quantified in, herbs and spices. This could make 3-methoxy-4,5-methylenedioxycinnamaldehyde a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methoxy-4,5-methylenedioxycinnamaldehyde.
Structure
Data?1677000285
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035303 (3-Methoxy-4,5-methylenedioxycinnamaldehyde)


  Mrv0541 05061308222D          

 15 16  0  0  0  0            999 V2000
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
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3D MOL for HMDB0035303 (3-Methoxy-4,5-methylenedioxycinnamaldehyde)

HMDB0035303
     RDKit          3D
3-Methoxy-4,5-methylenedioxycinnamaldehyde
 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.8169   -2.7423    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -1.4368    0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -0.3692    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038   -0.5767    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    0.4272    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    0.2492    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -0.8904    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154   -1.0016    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228   -2.1096    0.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.6829   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    1.9597   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    0.8977   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    1.3599   -0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    2.6684   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    3.1001   -0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -3.4730    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576   -3.0951   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -2.7659    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -1.5817    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101    1.1040   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -1.7671    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -0.1418    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    2.4969   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062    3.3687   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953    2.6364   -2.0404 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  2  0
  7  8  1  0
  8  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12  3  1  0
 15 11  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 14 24  1  0
 14 25  1  0
M  END
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3D SDF for HMDB0035303 (3-Methoxy-4,5-methylenedioxycinnamaldehyde)


  Mrv0541 05061308222D          

 15 16  0  0  0  0            999 V2000
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035303

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2OCOC2=CC(\C=C\C=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-6H,7H2,1H3/b3-2+

> <INCHI_KEY>
IQMBSQBMNIILBR-NSCUHMNNSA-N

> <FORMULA>
C11H10O4

> <MOLECULAR_WEIGHT>
206.1947

> <EXACT_MASS>
206.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.80068931419976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.4430322096666663

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.231204398581086

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
54.36460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0035303 (3-Methoxy-4,5-methylenedioxycinnamaldehyde)

HMDB0035303
     RDKit          3D
3-Methoxy-4,5-methylenedioxycinnamaldehyde
 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.8169   -2.7423    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -1.4368    0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -0.3692    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038   -0.5767    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    0.4272    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    0.2492    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -0.8904    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154   -1.0016    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228   -2.1096    0.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.6829   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    1.9597   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    0.8977   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    1.3599   -0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    2.6684   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    3.1001   -0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -3.4730    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576   -3.0951   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -2.7659    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -1.5817    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101    1.1040   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -1.7671    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -0.1418    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    2.4969   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062    3.3687   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953    2.6364   -2.0404 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  2  0
  7  8  1  0
  8  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12  3  1  0
 15 11  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 14 24  1  0
 14 25  1  0
M  END
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PDB for HMDB0035303 (3-Methoxy-4,5-methylenedioxycinnamaldehyde)

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       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.925   8.233   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    3    4                                                       
CONECT    3    2    8                                                       
CONECT    4    2   12                                                       
CONECT    5    8    9                                                       
CONECT    6    8   10                                                       
CONECT    7   14   15                                                       
CONECT    8    3    5    6                                                  
CONECT    9    5   11   13                                                  
CONECT   10    6   11   14                                                  
CONECT   11    9   10   15                                                  
CONECT   12    4                                                            
CONECT   13    1    9                                                       
CONECT   14    7   10                                                       
CONECT   15    7   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0035303 (3-Methoxy-4,5-methylenedioxycinnamaldehyde)

COMPND    HMDB0035303
HETATM    1  C1  UNL     1      -1.817  -2.742   0.519  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.210  -1.437   0.236  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.361  -0.369   0.060  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.004  -0.577   0.166  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.920   0.427   0.006  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.356   0.249   0.110  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.970  -0.890   0.370  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.415  -1.002   0.460  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.923  -2.110   0.709  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.410   1.683  -0.272  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.928   1.960  -0.391  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.817   0.898  -0.218  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.107   1.360  -0.372  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.000   2.668  -0.932  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.680   3.100  -0.657  1.00  0.00           O  
HETATM   16  H1  UNL     1      -2.638  -3.473   0.437  1.00  0.00           H  
HETATM   17  H2  UNL     1      -0.958  -3.095  -0.084  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.467  -2.766   1.588  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.324  -1.582   0.385  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.010   1.104  -0.032  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.318  -1.767   0.516  1.00  0.00           H  
HETATM   22  H7  UNL     1       5.031  -0.142   0.315  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.112   2.497  -0.404  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.706   3.369  -0.474  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.095   2.636  -2.040  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   19
CONECT    5    6   10   10
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9    9   22
CONECT   10   11   23
CONECT   11   12   12   15
CONECT   12   13
CONECT   13   14
CONECT   14   15   24   25
END
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SMILES for HMDB0035303 (3-Methoxy-4,5-methylenedioxycinnamaldehyde)

COC1=C2OCOC2=CC(\C=C\C=O)=C1
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INCHI for HMDB0035303 (3-Methoxy-4,5-methylenedioxycinnamaldehyde)

InChI=1S/C11H10O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-6H,7H2,1H3/b3-2+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H10O4
Average Molecular Weight206.1947
Monoisotopic Molecular Weight206.057908808
IUPAC Name(2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal
Traditional Name(2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal
CAS Registry Number74683-19-5
SMILES
COC1=C2OCOC2=CC(\C=C\C=O)=C1
InChI Identifier
InChI=1S/C11H10O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-6H,7H2,1H3/b3-2+
InChI KeyIQMBSQBMNIILBR-NSCUHMNNSA-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
  • Styrene
  • Alkyl aryl ether
  • Benzenoid
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Oxacycle
  • Ether
  • Acetal
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point136 - 137 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.66 g/LALOGPS
logP1.72ALOGPS
logP1.44ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.36 m³·mol⁻¹ChemAxon
Polarizability20.8 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.78331661259
DarkChem[M-H]-150.18531661259
DeepCCS[M+H]+143.68230932474
DeepCCS[M-H]-141.28730932474
DeepCCS[M-2H]-175.82230932474
DeepCCS[M+Na]+150.42230932474
AllCCS[M+H]+144.032859911
AllCCS[M+H-H2O]+139.832859911
AllCCS[M+NH4]+147.932859911
AllCCS[M+Na]+149.032859911
AllCCS[M-H]-145.032859911
AllCCS[M+Na-2H]-145.032859911
AllCCS[M+HCOO]-145.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methoxy-4,5-methylenedioxycinnamaldehydeCOC1=C2OCOC2=CC(\C=C\C=O)=C12989.5Standard polar33892256
3-Methoxy-4,5-methylenedioxycinnamaldehydeCOC1=C2OCOC2=CC(\C=C\C=O)=C11710.1Standard non polar33892256
3-Methoxy-4,5-methylenedioxycinnamaldehydeCOC1=C2OCOC2=CC(\C=C\C=O)=C11890.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4,5-methylenedioxycinnamaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-1900000000-68752fa84740ff881f672017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4,5-methylenedioxycinnamaldehyde 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 - 3-Methoxy-4,5-methylenedioxycinnamaldehyde 10V, Positive-QTOFsplash10-0a4i-0290000000-864e4dab562e1c8424a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4,5-methylenedioxycinnamaldehyde 20V, Positive-QTOFsplash10-0a4i-1490000000-2a361ddb1fa1c5a945442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4,5-methylenedioxycinnamaldehyde 40V, Positive-QTOFsplash10-056s-2900000000-4bd4ba5fbe5a5a6ca82b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4,5-methylenedioxycinnamaldehyde 10V, Negative-QTOFsplash10-0a4i-0090000000-4c5bdd2f7ee5062f679b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4,5-methylenedioxycinnamaldehyde 20V, Negative-QTOFsplash10-0a4i-0790000000-f3845510227beb7a9d4e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4,5-methylenedioxycinnamaldehyde 40V, Negative-QTOFsplash10-000b-2900000000-051f1ce66b2ee698ea122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4,5-methylenedioxycinnamaldehyde 10V, Positive-QTOFsplash10-0a4i-0190000000-d980d4fa0f35a988a40b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4,5-methylenedioxycinnamaldehyde 20V, Positive-QTOFsplash10-0a4i-0890000000-344bd0bc52667396811c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4,5-methylenedioxycinnamaldehyde 40V, Positive-QTOFsplash10-0a4i-3910000000-d4b917914066a757ce092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4,5-methylenedioxycinnamaldehyde 10V, Negative-QTOFsplash10-0a4i-0190000000-3ba0a17054e0f94525c92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4,5-methylenedioxycinnamaldehyde 20V, Negative-QTOFsplash10-0a6r-0960000000-aad53c70113f482e1b452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4,5-methylenedioxycinnamaldehyde 40V, Negative-QTOFsplash10-0005-9800000000-d815cbcce97779d319b82021-09-22Wishart 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
  • Cytoplasm
  • Extracellular
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 IDFDB013971
KNApSAcK IDNot Available
Chemspider ID4477764
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319472
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .