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Showing metabocard for coumaryl acetate (HMDB0304297)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:42:49 UTC
Update Date2021-09-24 08:42:49 UTC
HMDB IDHMDB0304297
Secondary Accession NumbersNone
Metabolite Identification
Common Namecoumaryl acetate
DescriptionCoumaryl acetate is also known as coumaryl acetic acid. Coumaryl acetate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Coumaryl acetate can be found in a number of food items such as tinda, babassu palm, german camomile, and hard wheat, which makes coumaryl acetate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304297 (coumaryl acetate)


  Mrv1533004231518022D          

 14 14  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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    2.0625    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    0.8250    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
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.0000    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304297 (coumaryl acetate)

HMDB0304297
     RDKit          3D
coumaryl acetate
 26 26  0  0  0  0  0  0  0  0999 V2000
    5.3533   -0.1593    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519   -0.6957    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829   -1.6847   -0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454   -0.1329    1.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -0.4797    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -0.8634    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -1.2088    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -0.3042   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    0.9677   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686    1.7741   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362    1.2738   -1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781    2.0740   -2.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312   -0.0194   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -0.7943   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -0.9632    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696    0.5235    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928    0.4675    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    0.8227    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689   -0.2851   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988   -2.1474    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -2.2065    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    1.3893   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    2.7817   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439    2.0757   -3.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121   -0.4015   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -1.8041   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
M  END
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3D SDF for HMDB0304297 (coumaryl acetate)


  Mrv1533004231518022D          

 14 14  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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    2.0625    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    0.8250    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
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.0000    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304297

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC=CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c1-9(12)14-8-2-3-10-4-6-11(13)7-5-10/h2-7,13H,8H2,1H3

> <INCHI_KEY>
UUEPXFWSBUIUAZ-UHFFFAOYSA-N

> <FORMULA>
C11H12O3

> <MOLECULAR_WEIGHT>
192.214

> <EXACT_MASS>
192.078644246

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.718830775632853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)prop-2-en-1-yl acetate

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
1.9533718106666662

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.509215803605894

> <JCHEM_PKA_STRONGEST_BASIC>
-5.949050994515475

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
54.324900000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)prop-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304297 (coumaryl acetate)

HMDB0304297
     RDKit          3D
coumaryl acetate
 26 26  0  0  0  0  0  0  0  0999 V2000
    5.3533   -0.1593    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519   -0.6957    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829   -1.6847   -0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454   -0.1329    1.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -0.4797    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -0.8634    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -1.2088    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -0.3042   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    0.9677   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686    1.7741   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362    1.2738   -1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781    2.0740   -2.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312   -0.0194   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -0.7943   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -0.9632    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696    0.5235    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928    0.4675    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    0.8227    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689   -0.2851   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988   -2.1474    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -2.2065    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    1.3893   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    2.7817   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439    2.0757   -3.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121   -0.4015   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -1.8041   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
M  END
Download

PDB for HMDB0304297 (coumaryl acetate)

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0304297 (coumaryl acetate)

COMPND    HMDB0304297
HETATM    1  C1  UNL     1       5.353  -0.159   1.128  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.052  -0.696   0.719  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.983  -1.685  -0.033  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.845  -0.133   1.146  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.651  -0.480   0.880  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.330  -0.863   0.586  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.804  -1.209   0.340  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.803  -0.304  -0.342  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.520   0.968  -0.705  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.469   1.774  -1.329  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.736   1.274  -1.589  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.678   2.074  -2.211  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.031  -0.019  -1.220  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.061  -0.794  -0.601  1.00  0.00           C  
HETATM   15  H1  UNL     1       6.122  -0.963   1.233  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.770   0.523   0.334  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.293   0.468   2.054  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.281   0.823   0.784  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.869  -0.285  -0.492  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.599  -2.147   1.148  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.248  -2.207   0.585  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.552   1.389  -0.526  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.226   2.782  -1.607  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.744   2.076  -3.230  1.00  0.00           H  
HETATM   25  H11 UNL     1      -5.012  -0.401  -1.422  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.263  -1.804  -0.306  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   18   19
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9    9   14
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12   13
CONECT   12   24
CONECT   13   14   14   25
CONECT   14   26
END
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SMILES for HMDB0304297 (coumaryl acetate)

CC(=O)OCC=CC1=CC=C(O)C=C1
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INCHI for HMDB0304297 (coumaryl acetate)

InChI=1S/C11H12O3/c1-9(12)14-8-2-3-10-4-6-11(13)7-5-10/h2-7,13H,8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Coumaryl acetic acidGenerator
Chemical FormulaC11H12O3
Average Molecular Weight192.214
Monoisotopic Molecular Weight192.078644246
IUPAC Name3-(4-hydroxyphenyl)prop-2-en-1-yl acetate
Traditional Name3-(4-hydroxyphenyl)prop-2-en-1-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCC=CC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C11H12O3/c1-9(12)14-8-2-3-10-4-6-11(13)7-5-10/h2-7,13H,8H2,1H3
InChI KeyUUEPXFWSBUIUAZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP2.73ALOGPS
logP1.95ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)9.51ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.32 m³·mol⁻¹ChemAxon
Polarizability20.72 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]+141.4932859911
AllCCS[M+H-H2O]+137.34332859911
AllCCS[M+Na]+146.46232859911
AllCCS[M+NH4]+145.3532859911
AllCCS[M-H]-144.03232859911
AllCCS[M+Na-2H]-144.65932859911
AllCCS[M+HCOO]-145.43732859911
DeepCCS[M+H]+138.15730932474
DeepCCS[M-H]-135.35230932474
DeepCCS[M-2H]-171.4530932474
DeepCCS[M+Na]+146.76530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - coumaryl acetate 10V, Positive-QTOFsplash10-000x-0900000000-664554b3bc9892b3e0a42019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - coumaryl acetate 20V, Positive-QTOFsplash10-001i-1900000000-45d5578f42f3a985d09c2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - coumaryl acetate 40V, Positive-QTOFsplash10-0a6u-9700000000-f0e30ea3fd49adb6bddd2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - coumaryl acetate 10V, Negative-QTOFsplash10-0006-4900000000-f7a04bcc45e865f9ebc12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - coumaryl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-33226b6d7244b3427c712019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - coumaryl acetate 40V, Negative-QTOFsplash10-0a4l-9200000000-5cf9347da078c1115eb82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - coumaryl acetate 10V, Negative-QTOFsplash10-0a4i-9300000000-8189c182384b38ed8ca22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - coumaryl acetate 20V, Negative-QTOFsplash10-001i-1900000000-dcd5ef78617cdfe4b78c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - coumaryl acetate 40V, Negative-QTOFsplash10-014i-6900000000-b7ac8fb10a69950951282021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - coumaryl acetate 10V, Positive-QTOFsplash10-001i-0900000000-d0a6f37362b8d9bc9e552021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - coumaryl acetate 20V, Positive-QTOFsplash10-053r-2900000000-0fac77e70aa069a2c7792021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - coumaryl acetate 40V, Positive-QTOFsplash10-004i-9700000000-2b8b0eb9b8ca0c640d0f2021-10-21Wishart 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 IDFDB030744
KNApSAcK IDNot Available
Chemspider ID28679675
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54372486
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