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Showing metabocard for Coniferaldehyde (HMDB0141782)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-19 18:45:35 UTC
Update Date2023-02-21 17:33:34 UTC
HMDB IDHMDB0141782
Secondary Accession NumbersNone
Metabolite Identification
Common NameConiferaldehyde
DescriptionConiferaldehyde (CAS: 458-36-6), also known as 4-hydroxy-3-methoxycinnamaldehyde or ferulaldehyde, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Coniferaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, coniferaldehyde is found, on average, in the highest concentration within sherries. Coniferaldehyde has also been detected, but not quantified in, several different foods, such as highbush blueberries, lima beans, Chinese cabbages, loquats, and greenthread tea. This could make coniferaldehyde a potential biomarker for the consumption of these foods. BioTransformer predicts that coniferaldehyde is a product of caffeic aldehyde metabolism via a catechol-O-methylation-pattern2 reaction catalyzed by the enzyme catechol O-methyltransferase (PMID: 30612223 ).
Structure
Data?1677000814
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0141782 (Coniferaldehyde)


  Mrv1652309272007382D          

 13 13  0  0  0  0            999 V2000
10000.694810000.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.409910000.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.127110000.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.842310000.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.828110000.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.107610000.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8281 9999.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.975610000.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.261110000.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.546610000.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5465 9999.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2610 9999.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9756 9999.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  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
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11  7  1  0  0  0  0
 10  5  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0141782 (Coniferaldehyde)

HMDB0141782
     RDKit          3D
Coniferaldehyde
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.4270    1.9703    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    0.6683    0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -0.1787   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983    0.2274    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -0.6149   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -0.2262   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    0.9392    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027    1.2398    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    2.3710    0.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -1.8757   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990   -2.2679   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -1.4304   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -1.8057   -0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    2.6474   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651    2.4458    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743    1.9569    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    1.2242    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -0.9424   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    1.6697    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776    0.5495    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -2.5680   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -3.2603   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -2.7393   -1.0642 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
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0141782 (Coniferaldehyde)


  Mrv1652309272007382D          

 13 13  0  0  0  0            999 V2000
10000.694810000.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.409910000.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.127110000.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.842310000.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.828110000.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.107610000.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8281 9999.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.975610000.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.261110000.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.546610000.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5465 9999.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2610 9999.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9756 9999.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  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
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11  7  1  0  0  0  0
 10  5  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0141782

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

> <INCHI_KEY>
DKZBBWMURDFHNE-NSCUHMNNSA-N

> <FORMULA>
C10H10O3

> <MOLECULAR_WEIGHT>
178.1846

> <EXACT_MASS>
178.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.379866786522083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.5162334203333336

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.515601076850212

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2891797272383405

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
50.57860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coniferaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0141782 (Coniferaldehyde)

HMDB0141782
     RDKit          3D
Coniferaldehyde
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.4270    1.9703    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    0.6683    0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -0.1787   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983    0.2274    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -0.6149   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -0.2262   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    0.9392    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027    1.2398    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    2.3710    0.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -1.8757   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990   -2.2679   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -1.4304   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -1.8057   -0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    2.6474   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651    2.4458    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743    1.9569    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    1.2242    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -0.9424   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    1.6697    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776    0.5495    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -2.5680   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -3.2603   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -2.7393   -1.0642 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
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0141782 (Coniferaldehyde)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8667.9648668.182   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8669.2988667.415   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8670.6378668.182   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8671.9728667.415   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8662.6128668.182   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8661.2688667.411   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8662.6128665.095   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8666.6218667.411   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8665.2878668.181   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8663.9548667.411   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8663.9538665.871   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8665.2878665.101   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8666.6218665.871   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    6   10                                                       
CONECT    6    5                                                            
CONECT    7   11                                                            
CONECT    8    9   13    1                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11    5                                                  
CONECT   11   10   12    7                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0141782 (Coniferaldehyde)

COMPND    HMDB0141782
HETATM    1  C1  UNL     1      -2.427   1.970   0.716  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.680   0.668   0.224  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.621  -0.179  -0.083  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.298   0.227   0.083  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.743  -0.615  -0.223  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.146  -0.226  -0.063  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.562   0.939   0.379  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.003   1.240   0.507  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.325   2.371   0.935  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.409  -1.876  -0.700  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.899  -2.268  -0.861  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.950  -1.430  -0.557  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.277  -1.806  -0.712  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.005   2.647  -0.056  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.365   2.446   1.070  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.674   1.957   1.557  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.120   1.224   0.459  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.941  -0.942  -0.324  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.817   1.670   0.646  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.778   0.550   0.256  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.203  -2.568  -0.952  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.160  -3.260  -1.236  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.451  -2.739  -1.064  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   17
CONECT    5    6   10   10
CONECT    6    7    7   18
CONECT    7    8   19
CONECT    8    9    9   20
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13
CONECT   13   23
END
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SMILES for HMDB0141782 (Coniferaldehyde)

COC1=C(O)C=CC(\C=C\C=O)=C1
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INCHI for HMDB0141782 (Coniferaldehyde)

InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-ConiferaldehydeChEBI
4-Hydroxy-3-methoxycinnamaldehydeChEBI
FerulaldehydeChEBI
ConiferylaldehydeHMDB
trans-Coniferyl aldehydeHMDB
Coniferyl aldehydeHMDB
Coniferaldehyde, (e)-isomerHMDB
4-HM-CAHMDB
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenalHMDB
(2E)-4-Hydroxy-3-methoxycinnamaldehydeHMDB
(e)-3-(4-Hydroxy-3-methoxyphenyl)acrylaldehydeHMDB
(e)-3-(4-Hydroxy-m-methoxyphenyl)prop-2-enalHMDB
(e)-Coniferyl aldehydeHMDB
(e)-FerulaldehydeHMDB
2-Methoxy-4-(3-oxo-1-propenyl)phenolHMDB
3-(4-Hydroxy-3-methoxyphenyl)-2-propenalHMDB
3-(4-Hydroxy-3-methoxyphenyl)acroleinHMDB
3-(4-Hydroxy-3-methoxyphenyl)propenalHMDB
3-Methoxy-4-hydroxycinnamaldehydeHMDB
4-Hydroxy-3-methoxy-trans-cinnamaldehydeHMDB
4-Hydroxy-3-methoxyzimtaldehydeHMDB
e-Coniferyl aldehydeHMDB
Ferulic aldehydeHMDB
Ferulyl aldehydeHMDB
p-ConiferaldehydeHMDB
trans-ConiferaldehydeHMDB
trans-FerulaldehydeHMDB
ConiferaldehydeChEBI
Chemical FormulaC10H10O3
Average Molecular Weight178.1846
Monoisotopic Molecular Weight178.062994186
IUPAC Name(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
Traditional Nameconiferaldehyde
CAS Registry Number20649-42-7
SMILES
COC1=C(O)C=CC(\C=C\C=O)=C1
InChI Identifier
InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
InChI KeyDKZBBWMURDFHNE-NSCUHMNNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Cinnamaldehyde
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Ether
  • Hydrocarbon derivative
  • Carbonyl group
  • Aldehyde
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Biological roleIndustrial application
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
logP2.22ALOGPS
logP1.52ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.52ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.58 m³·mol⁻¹ChemAxon
Polarizability18.38 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
DeepCCS[M+H]+138.48330932474
DeepCCS[M-H]-135.75430932474
DeepCCS[M-2H]-172.0130932474
DeepCCS[M+Na]+147.54930932474
AllCCS[M+H]+138.432859911
AllCCS[M+H-H2O]+134.132859911
AllCCS[M+NH4]+142.532859911
AllCCS[M+Na]+143.632859911
AllCCS[M-H]-137.532859911
AllCCS[M+Na-2H]-138.332859911
AllCCS[M+HCOO]-139.332859911

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, 2022.4.61 minutes32390414
Predicted by Siyang on May 30, 202210.3617 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.42 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1608.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid313.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid138.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid188.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid84.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid471.5 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 Acid413.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)119.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1019.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid343.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1012.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid278.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid333.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate438.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA276.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water36.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ConiferaldehydeCOC1=C(O)C=CC(\C=C\C=O)=C13105.4Standard polar33892256
ConiferaldehydeCOC1=C(O)C=CC(\C=C\C=O)=C11648.6Standard non polar33892256
ConiferaldehydeCOC1=C(O)C=CC(\C=C\C=O)=C11714.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Coniferaldehyde,1TMS,isomer #1COC1=CC(/C=C/C=O)=CC=C1O[Si](C)(C)C1869.0Semi standard non polar33892256
Coniferaldehyde,1TBDMS,isomer #1COC1=CC(/C=C/C=O)=CC=C1O[Si](C)(C)C(C)(C)C2146.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Coniferaldehyde GC-MS (1 MEOX; 1 TMS)splash10-016s-2690000000-7abfc1522df042195df12014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Coniferaldehyde GC-MS (1 MEOX; 1 TMS)splash10-014j-2590000000-15150b461f11e1bda6072014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coniferaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-002k-0900000000-4b53a2043e1f6361ead32017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coniferaldehyde GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-3490000000-291245f9f1446b7afd792017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coniferaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004r-6900000000-a86325dd1576b3f487752015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-QTOF 32V, positive-QTOFsplash10-00mn-2900000000-992c99004e6fde552d972020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-QFT , positive-QTOFsplash10-01r2-1900000000-70313f0148c29d58d4022020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-QTOF 35V, positive-QTOFsplash10-00kb-1900000000-2584d8d7901671f414b02020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-QTOF 10V, positive-QTOFsplash10-004j-0900000000-caa230c203451e970aab2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-QTOF 30V, positive-QTOFsplash10-00kf-6900000000-1422198e43af20ba687f2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-QTOF 50V, positive-QTOFsplash10-004i-2900000000-4599e4c2f96e007197f02020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-ITFT 3V, positive-QTOFsplash10-004i-0900000000-d141af5ed7ad11a0b3292020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-ITFT 5V, positive-QTOFsplash10-004i-0900000000-a67f723a0baace8b943f2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-ITFT 7V, positive-QTOFsplash10-004i-0900000000-ee621d01cc62a3ce8c4c2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-ITFT 8V, positive-QTOFsplash10-01t9-0900000000-1a872c87c3feaaad2e192020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-ITFT 10V, positive-QTOFsplash10-004i-0900000000-f39ee9e99ea496e20dad2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-ITFT 12V, positive-QTOFsplash10-01ta-0900000000-73ba83124befc3d5b4aa2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-ITFT 14V, positive-QTOFsplash10-0002-0900000000-4ec09260b70fdc588abb2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-ITFT 17V, positive-QTOFsplash10-00kb-1900000000-beaccce20ecd09f86a842020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-ITFT 16V, positive-QTOFsplash10-01ot-0900000000-62c0cbea9cf170ca12d52020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-ITFT 21V, positive-QTOFsplash10-014m-2900000000-da234679d419a5f1f90b2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-ITFT 19V, positive-QTOFsplash10-00kb-1900000000-6e854a0e40975c36f5a42020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-ITFT 23V, positive-QTOFsplash10-014m-2900000000-edc82bfb9c638255d6a82020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferaldehyde LC-ESI-ITFT 24V, positive-QTOFsplash10-00kg-3900000000-ed61083587979f81e32d2020-07-21HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferaldehyde 10V, Positive-QTOFsplash10-004i-0900000000-a6b27eb458881a5fcbbe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferaldehyde 20V, Positive-QTOFsplash10-01t9-1900000000-8b71d1a330b1da6e66842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferaldehyde 40V, Positive-QTOFsplash10-0pb9-6900000000-6e2551158c636a43718d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferaldehyde 10V, Negative-QTOFsplash10-004i-0900000000-0320b825331e83e2c26d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferaldehyde 20V, Negative-QTOFsplash10-004i-0900000000-fb30ae42d6aba9785aea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferaldehyde 40V, Negative-QTOFsplash10-0bu4-3900000000-8d4192e399d7ba0ae0372016-08-03Wishart 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+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 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 ID630
FooDB IDFDB001513
KNApSAcK IDC00002728
Chemspider ID4444167
KEGG Compound IDC02666
BioCyc IDCONIFERYL-ALDEHYDE
BiGG IDNot Available
Wikipedia LinkConiferyl_aldehyde
METLIN IDNot Available
PubChem Compound5280536
PDB IDCIY
ChEBI ID16547
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1203511
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Djoumbou-Feunang Y, Fiamoncini J, Gil-de-la-Fuente A, Greiner R, Manach C, Wishart DS: BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. J Cheminform. 2019 Jan 5;11(1):2. doi: 10.1186/s13321-018-0324-5. [PubMed:30612223 ]