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Showing metabocard for 3-(4-Methoxyphenyl)-2-propenal (HMDB0032611)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:46 UTC
Update Date2023-02-21 17:22:28 UTC
HMDB IDHMDB0032611
Secondary Accession Numbers
  • HMDB32611
Metabolite Identification
Common Name3-(4-Methoxyphenyl)-2-propenal
Description3-(4-Methoxyphenyl)-2-propenal, also known as 4-methoxycinnamaldehyde, belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. 3-(4-Methoxyphenyl)-2-propenal is a sweet, cherry, and cinnamon tasting compound. 3-(4-Methoxyphenyl)-2-propenal is found, on average, in the highest concentration within tarragons (Artemisia dracunculus). 3-(4-Methoxyphenyl)-2-propenal has also been detected, but not quantified in, a few different foods, such as potatos (Solanum tuberosum), star anises (Illicium verum), and sweet basils (Ocimum basilicum). This could make 3-(4-methoxyphenyl)-2-propenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(4-Methoxyphenyl)-2-propenal.
Structure
Data?1677000148
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032611 (3-(4-Methoxyphenyl)-2-propenal)

p-Methoxycinnamaldehyde
  Mrv1652309271700032D          

 12 12  0  0  0  0            999 V2000
    2.7216   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
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3D MOL for HMDB0032611 (3-(4-Methoxyphenyl)-2-propenal)

HMDB0032611
     RDKit          3D
3-(4-Methoxyphenyl)-2-propenal
 22 22  0  0  0  0  0  0  0  0999 V2000
    4.0016   -0.1622   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    0.0252    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    0.0422    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -0.1145   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -0.0980   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    0.0785    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    0.1042    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -0.0339   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    0.0128   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454   -0.1183   -0.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    0.2348    1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    0.2185    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -0.2414   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703    0.6744   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -1.0919   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -0.2535   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -0.2245   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    0.2523    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136   -0.1787   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    0.1574    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    0.3744    2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.3421    2.6173 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
  6 11  1  0
 11 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0032611 (3-(4-Methoxyphenyl)-2-propenal)

p-Methoxycinnamaldehyde
  Mrv1652309271700032D          

 12 12  0  0  0  0            999 V2000
    2.7216   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032611

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+

> <INCHI_KEY>
AXCXHFKZHDEKTP-NSCUHMNNSA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.1852

> <EXACT_MASS>
162.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.540060186785155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-methoxyphenyl)prop-2-enal

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.8197987419999997

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.214982657476348

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
48.5977

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxycinnamaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032611 (3-(4-Methoxyphenyl)-2-propenal)

HMDB0032611
     RDKit          3D
3-(4-Methoxyphenyl)-2-propenal
 22 22  0  0  0  0  0  0  0  0999 V2000
    4.0016   -0.1622   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    0.0252    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    0.0422    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -0.1145   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -0.0980   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    0.0785    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    0.1042    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -0.0339   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    0.0128   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454   -0.1183   -0.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    0.2348    1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    0.2185    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -0.2414   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703    0.6744   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -1.0919   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -0.2535   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -0.2245   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    0.2523    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136   -0.1787   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    0.1574    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    0.3744    2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.3421    2.6173 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
  6 11  1  0
 11 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0032611 (3-(4-Methoxyphenyl)-2-propenal)

HEADER    PROTEIN                                 27-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: p-Methoxycinnamaldehyde                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-17         0                                  
HETATM    1  O   UNK     0       5.080  -4.235   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       2.413   5.005   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.080   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.080  -2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.414  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.747  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.414  -1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.747  -1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.080   1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.747   2.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.414  -5.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.747   4.235   0.000  0.00  0.00           C+0
CONECT    1    4   11                                                       
CONECT    2   12                                                            
CONECT    3    5    6    9                                                  
CONECT    4    1    7    8                                                  
CONECT    5    3    7                                                       
CONECT    6    3    8                                                       
CONECT    7    4    5                                                       
CONECT    8    4    6                                                       
CONECT    9    3   10                                                       
CONECT   10    9   12                                                       
CONECT   11    1                                                            
CONECT   12    2   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0032611 (3-(4-Methoxyphenyl)-2-propenal)

COMPND    HMDB0032611
HETATM    1  C1  UNL     1       4.002  -0.162  -0.788  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.385   0.025   0.485  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.992   0.042   0.531  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.222  -0.115  -0.600  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.177  -0.098  -0.557  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.843   0.079   0.638  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.299   0.104   0.741  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.131  -0.034  -0.265  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.556   0.013  -0.013  1.00  0.00           C  
HETATM   10  O2  UNL     1      -5.345  -0.118  -0.967  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.051   0.235   1.767  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.327   0.219   1.725  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.087  -0.241  -0.711  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.770   0.674  -1.481  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.601  -1.092  -1.275  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.748  -0.254  -1.542  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.721  -0.224  -1.467  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.724   0.252   1.751  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.714  -0.179  -1.251  1.00  0.00           H  
HETATM   20  H8  UNL     1      -4.930   0.157   0.975  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.568   0.374   2.713  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.926   0.342   2.617  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   11
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   11   12   12   21
CONECT   12   22
END
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SMILES for HMDB0032611 (3-(4-Methoxyphenyl)-2-propenal)

COC1=CC=C(\C=C\C=O)C=C1
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INCHI for HMDB0032611 (3-(4-Methoxyphenyl)-2-propenal)

InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-MethoxycinnamaldehydeKegg
(2E)-3-(4-Methoxyphenyl)-2-propenalHMDB
(2E)-3-(4-Methoxyphenyl)acrylaldehydeHMDB
3-(4-Methoxyphenyl)-(2E)-2-propenalHMDB
3-(4-Methoxyphenyl)acrylaldehydeHMDB
Cinnamaldehyde, P-methoxy- (8ci)HMDB
P-Methoxy cinnamaldehydeHMDB
P-Methoxy-cinnamaldehydeHMDB
P-MethoxycinnamaldehydeHMDB
P-Methoxycinnamic aldehydeHMDB
Para-methoxy cinnamic aldehydeHMDB
trans-4-MethoxycinnamaldehydeHMDB
trans-P-MethoxycinnamaldehydeHMDB
4-Methoxy-cinnamaldehydeMeSH
Chemical FormulaC10H10O2
Average Molecular Weight162.1852
Monoisotopic Molecular Weight162.068079564
IUPAC Name(2E)-3-(4-methoxyphenyl)prop-2-enal
Traditional Name4-methoxycinnamaldehyde
CAS Registry Number24680-50-0
SMILES
COC1=CC=C(\C=C\C=O)C=C1
InChI Identifier
InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+
InChI KeyAXCXHFKZHDEKTP-NSCUHMNNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamaldehydes
Sub ClassNot Available
Direct ParentCinnamaldehydes
Alternative Parents
Substituents
  • Cinnamaldehyde
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Ether
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point58 - 59 °CNot Available
Boiling Point160.00 °C. @ 3.00 mm HgThe Good Scents Company Information System
Water Solubility1598 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.953 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP2.06ALOGPS
logP1.82ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.6 m³·mol⁻¹ChemAxon
Polarizability17.54 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]+138.69231661259
DarkChem[M-H]-138.34531661259
DeepCCS[M+H]+136.45130932474
DeepCCS[M-H]-132.73430932474
DeepCCS[M-2H]-170.25430932474
DeepCCS[M+Na]+145.79230932474
AllCCS[M+H]+134.432859911
AllCCS[M+H-H2O]+129.932859911
AllCCS[M+NH4]+138.632859911
AllCCS[M+Na]+139.832859911
AllCCS[M-H]-135.532859911
AllCCS[M+Na-2H]-136.532859911
AllCCS[M+HCOO]-137.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.56 minutes32390414
Predicted by Siyang on May 30, 202213.252 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.23 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1981.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid446.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid182.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid285.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid168.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid549.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid590.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)130.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1229.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid440.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1139.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid351.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid372.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate479.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA450.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water32.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(4-Methoxyphenyl)-2-propenalCOC1=CC=C(\C=C\C=O)C=C12528.1Standard polar33892256
3-(4-Methoxyphenyl)-2-propenalCOC1=CC=C(\C=C\C=O)C=C11478.4Standard non polar33892256
3-(4-Methoxyphenyl)-2-propenalCOC1=CC=C(\C=C\C=O)C=C11553.1Semi standard non polar33892256
Spectra
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 IDFDB010552
KNApSAcK IDC00002757
Chemspider ID556586
KEGG Compound IDC10475
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound641294
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1376911
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.. .