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Showing metabocard for trans-2-Methoxycinnamic acid (HMDB0302514)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:21:34 UTC
Update Date2021-09-23 18:21:34 UTC
HMDB IDHMDB0302514
Secondary Accession NumbersNone
Metabolite Identification
Common Nametrans-2-Methoxycinnamic acid
DescriptionTrans-2-methoxycinnamic acid is a member of the class of compounds known as coumaric acids. Coumaric acids are aromatic compounds containing a cinnamic acid moiety hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Trans-2-methoxycinnamic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Trans-2-methoxycinnamic acid can be found in chinese cinnamon, which makes trans-2-methoxycinnamic acid a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302514 (trans-2-Methoxycinnamic acid)


  Mrv0541 09041212492D          

 15 15  0  0  0  0            999 V2000
    1.4289    2.4750    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
    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
    1.4289    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
   -0.7145    2.0625    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   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
   -1.4289    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 H   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
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
M  END
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3D MOL for HMDB0302514 (trans-2-Methoxycinnamic acid)

HMDB0302514
     RDKit          3D
trans-2-Methoxycinnamic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.5836    2.5855   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    1.5782   -0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    0.3468   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358    0.0336    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278   -1.2246    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223   -2.1225    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864   -1.7748    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -0.5469    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.1154   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -0.8997    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887   -0.4540   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.2073    0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757    0.8138   -0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404    3.5717   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    2.5288   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    2.6627   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    0.7408   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -1.5328    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449   -3.0976    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -2.5018    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    0.8802   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144   -1.8965    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    1.6318   -0.2887 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0302514 (trans-2-Methoxycinnamic acid)


  Mrv0541 09041212492D          

 15 15  0  0  0  0            999 V2000
    1.4289    2.4750    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
    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
    1.4289    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
   -0.7145    2.0625    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   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
   -1.4289    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 H   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
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302514

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(\[H])C1=CC=CC=C1OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+

> <INCHI_KEY>
FEGVSPGUHMGGBO-VOTSOKGWSA-N

> <FORMULA>
C10H10O3

> <MOLECULAR_WEIGHT>
178.1846

> <EXACT_MASS>
178.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.22241402068024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(2-methoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.978414994333333

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.142687254409233

> <JCHEM_PKA_STRONGEST_BASIC>
-4.841551348441892

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
49.523100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(2-methoxyphenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0302514 (trans-2-Methoxycinnamic acid)

HMDB0302514
     RDKit          3D
trans-2-Methoxycinnamic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.5836    2.5855   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    1.5782   -0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    0.3468   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358    0.0336    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278   -1.2246    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223   -2.1225    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864   -1.7748    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -0.5469    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.1154   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -0.8997    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887   -0.4540   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.2073    0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757    0.8138   -0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404    3.5717   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    2.5288   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    2.6627   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    0.7408   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -1.5328    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449   -3.0976    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -2.5018    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    0.8802   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144   -1.8965    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    1.6318   -0.2887 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0302514 (trans-2-Methoxycinnamic acid)

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    9                                                       
CONECT    6    7    8   14                                                  
CONECT    7    6   10   15                                                  
CONECT    8    4    6    9                                                  
CONECT    9    5    8   13                                                  
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    1    9                                                       
CONECT   14    6                                                            
CONECT   15    7                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0302514 (trans-2-Methoxycinnamic acid)

COMPND    HMDB0302514
HETATM    1  C1  UNL     1      -1.584   2.586  -0.938  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.689   1.578  -0.603  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.018   0.347  -0.089  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.336   0.034   0.132  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.628  -1.225   0.654  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.622  -2.123   0.937  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.286  -1.775   0.701  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.022  -0.547   0.190  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.380  -0.115  -0.081  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.411  -0.900   0.155  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.789  -0.454  -0.123  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.759  -1.207   0.106  1.00  0.00           O  
HETATM   13  O3  UNL     1       3.976   0.814  -0.641  1.00  0.00           O  
HETATM   14  H1  UNL     1      -1.040   3.572  -0.881  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.924   2.529  -2.013  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.477   2.663  -0.323  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.121   0.741  -0.091  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.646  -1.533   0.851  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.845  -3.098   1.341  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.477  -2.502   0.934  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.600   0.880  -0.493  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.314  -1.897   0.559  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.488   1.632  -0.289  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9
CONECT    9   10   10   21
CONECT   10   11   22
CONECT   11   12   12   13
CONECT   13   23
END
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SMILES for HMDB0302514 (trans-2-Methoxycinnamic acid)

[H]\C(=C(\[H])C1=CC=CC=C1OC)C(O)=O
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INCHI for HMDB0302514 (trans-2-Methoxycinnamic acid)

InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-3-(2-Methoxyphenyl)-2-propenoic acidChEBI
(e)-3-(2-Methoxyphenyl)acrylic acidChEBI
(e)-O-Methoxycinnamic acidChEBI
2-Methoxycinnamic acidChEBI
trans-2-Methoxycinnamic acidChEBI
(e)-3-(2-Methoxyphenyl)-2-propenoateGenerator
(e)-3-(2-Methoxyphenyl)acrylateGenerator
(e)-O-MethoxycinnamateGenerator
2-MethoxycinnamateGenerator
trans-2-MethoxycinnamateGenerator
(e)-2-MethoxycinnamateGenerator
Chemical FormulaC10H10O3
Average Molecular Weight178.1846
Monoisotopic Molecular Weight178.062994186
IUPAC Name(2E)-3-(2-methoxyphenyl)prop-2-enoic acid
Traditional Name(2E)-3-(2-methoxyphenyl)prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])C1=CC=CC=C1OC)C(O)=O
InChI Identifier
InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
InChI KeyFEGVSPGUHMGGBO-VOTSOKGWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumaric acids. These are aromatic compounds containing a cinnamic acid moiety hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acids
Alternative Parents
Substituents
  • Cinnamic acid
  • Coumaric acid
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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
logP2.38ALOGPS
logP1.98ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.14ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.52 m³·mol⁻¹ChemAxon
Polarizability18.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+138.09532859911
AllCCS[M+H-H2O]+133.78632859911
AllCCS[M+Na]+143.26732859911
AllCCS[M+NH4]+142.10932859911
AllCCS[M-H]-136.43632859911
AllCCS[M+Na-2H]-137.20832859911
AllCCS[M+HCOO]-138.13532859911
DeepCCS[M+H]+136.22430932474
DeepCCS[M-H]-133.82830932474
DeepCCS[M-2H]-167.0830932474
DeepCCS[M+Na]+142.13630932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - trans-2-Methoxycinnamic acid GC-MS (1 TMS)splash10-02vi-3940000000-08e47fe2d1ef428337fe2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - trans-2-Methoxycinnamic acid GC-MS (1 TMS)splash10-0gyc-3920000000-6a8a02b6b2e7c8b4cb322014-06-16HMDB team, MONA, MassBankView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Methoxycinnamic acid 10V, Positive-QTOFsplash10-01t9-0900000000-6b7bbdcd75ddbbe30e622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Methoxycinnamic acid 20V, Positive-QTOFsplash10-01si-1900000000-7a017f4610241ad787872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Methoxycinnamic acid 40V, Positive-QTOFsplash10-0ufr-6900000000-3d4d0e914dc88af855ac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Methoxycinnamic acid 10V, Negative-QTOFsplash10-004i-0900000000-97d4050612e3d3614c552016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Methoxycinnamic acid 20V, Negative-QTOFsplash10-004i-0900000000-b8e3ccb90a2adb2986a72016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Methoxycinnamic acid 40V, Negative-QTOFsplash10-05nf-5900000000-fed71ccb81b86eb9d7a82016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Methoxycinnamic acid 10V, Positive-QTOFsplash10-0059-0900000000-d80b6ee7ed76b990f2602021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Methoxycinnamic acid 20V, Positive-QTOFsplash10-001i-2900000000-ba27a3f739f2a1c7daa92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Methoxycinnamic acid 40V, Positive-QTOFsplash10-002r-9300000000-b067241e9b4b82dd8fc12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Methoxycinnamic acid 10V, Negative-QTOFsplash10-0arr-0900000000-303ae88751ee0cc820ea2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Methoxycinnamic acid 20V, Negative-QTOFsplash10-0gb9-0900000000-c6a353de42455f9e358c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Methoxycinnamic acid 40V, Negative-QTOFsplash10-014i-0900000000-59d189614ecf1a7275142021-10-21Wishart 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 IDFDB004884
KNApSAcK IDNot Available
Chemspider ID641429
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound734154
PDB IDNot Available
ChEBI ID136676
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1417171
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available