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Showing metabocard for p-Coumaraldehyde (HMDB0040986)

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enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:37:05 UTC
Update Date2023-02-21 17:28:31 UTC
HMDB IDHMDB0040986
Secondary Accession Numbers
  • HMDB40986
Metabolite Identification
Common Namep-Coumaraldehyde
Descriptionp-Coumaraldehyde (CAS: 2538-87-6), also known as 4-hydroxycinnamaldehyde or 3-(4-hydroxyphenyl)-2-propenal, 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. p-Coumaraldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, p-coumaraldehyde has been detected, but not quantified in, several different foods, such as red rice, lindens, peaches, white lupines, and evergreen huckleberries. This could make p-coumaraldehyde a potential biomarker for the consumption of these foods. p-Coumaraldehyde is also a constituent of Alpinia galanga (greater galangal) rhizomes and Cucurbita maxima.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040986 (p-Coumaraldehyde)


  Mrv1652304172017302D          

 11 11  0  0  0  0            999 V2000
   -1.7966   -0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966   -1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401   -2.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467   -0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -0.7815    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  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
  4  7  1  0  0  0  0
M  END
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3D MOL for HMDB0040986 (p-Coumaraldehyde)

HMDB0040986
     RDKit          3D
p-Coumaraldehyde
 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8134    0.3242    0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -0.4970    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    0.0186    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -0.7404    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -0.3190    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -1.2156    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805   -0.8694    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    0.4274    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095    0.7901    0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    1.3489   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508    0.9629    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -1.5100    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    1.0495    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841   -1.7848    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.2346    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -1.5621    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525    1.7397   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    2.3733   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    1.6983   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 10  1  0
 10 11  2  0
 11  5  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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3D SDF for HMDB0040986 (p-Coumaraldehyde)


  Mrv1652304172017302D          

 11 11  0  0  0  0            999 V2000
   -1.7966   -0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966   -1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401   -2.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467   -0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -0.7815    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  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
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040986

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(\C=C\C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+

> <INCHI_KEY>
CJXMVKYNVIGQBS-OWOJBTEDSA-N

> <FORMULA>
C9H8O2

> <MOLECULAR_WEIGHT>
148.1586

> <EXACT_MASS>
148.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.47110437438849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.6739046859999995

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.047621026698712

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3310723745240765

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
44.1154

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-coumaraldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040986 (p-Coumaraldehyde)

HMDB0040986
     RDKit          3D
p-Coumaraldehyde
 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8134    0.3242    0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -0.4970    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    0.0186    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -0.7404    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -0.3190    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -1.2156    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805   -0.8694    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    0.4274    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095    0.7901    0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    1.3489   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508    0.9629    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -1.5100    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    1.0495    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841   -1.7848    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.2346    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -1.5621    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525    1.7397   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    2.3733   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    1.6983   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 10  1  0
 10 11  2  0
 11  5  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0040986 (p-Coumaraldehyde)

HEADER    PROTEIN                                 17-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-20         0                                  
HETATM    1  C   UNK     0      -3.354  -1.459   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.687  -0.689   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.021  -1.459   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.021  -2.999   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.688  -3.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.354  -2.999   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.355  -3.769   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.020  -0.689   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.686  -1.459   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.647  -0.689   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.981  -1.459   0.000  0.00  0.00           O+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0040986 (p-Coumaraldehyde)

COMPND    HMDB0040986
HETATM    1  O1  UNL     1       4.813   0.324   0.379  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.884  -0.497   0.570  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.504   0.019   0.394  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.462  -0.740   0.565  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.078  -0.319   0.414  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.965  -1.216   0.621  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.281  -0.869   0.492  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.564   0.427   0.140  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.909   0.790   0.005  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.574   1.349  -0.076  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.251   0.963   0.064  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.056  -1.510   0.844  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.359   1.049   0.116  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.684  -1.785   0.849  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.714  -2.235   0.899  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.104  -1.562   0.652  1.00  0.00           H  
HETATM   17  H6  UNL     1      -4.153   1.740  -0.254  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.831   2.373  -0.356  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.505   1.698  -0.109  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   13
CONECT    4    5   14
CONECT    5    6    6   11
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   10
CONECT    9   17
CONECT   10   11   11   18
CONECT   11   19
END
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SMILES for HMDB0040986 (p-Coumaraldehyde)

OC1=CC=C(\C=C\C=O)C=C1
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INCHI for HMDB0040986 (p-Coumaraldehyde)

InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2E)-3-(4-Hydroxyphenyl)acrylaldehydeChEBI
(e)-4-CoumaraldehydeChEBI
4-Hydroxycinnamyl aldehydeChEBI
p-HydroxycinnamaldehydeChEBI
trans-4-HydroxycinnamaldehydeChEBI
trans-p-HydroxycinnamaldehydeChEBI
p-CoumaraldehydeChEBI, KEGG
HydroxycinnamaldehydeMeSH, HMDB
(2E)-3-(4-Hydroxyphenyl)-2-propenalHMDB
(E)-3-(4-Hydroxyphenyl)-2-propenalHMDB
(E)-3-(4-Hydroxyphenyl)acrylaldehydeHMDB
(E)-p-HydroxycinnamaldehydeHMDB
3-(4-Hydroxyphenyl)-2-propenalHMDB
4-CoumaraldehydeHMDB
4-HydroxycinnamaldehydeHMDB
CoumaraldehydeHMDB
p-Coumaroyl aldehydeHMDB
trans-p-CoumaraldehydeHMDB
Chemical FormulaC9H8O2
Average Molecular Weight148.1586
Monoisotopic Molecular Weight148.0524295
IUPAC Name(2E)-3-(4-hydroxyphenyl)prop-2-enal
Traditional Namep-coumaraldehyde
CAS Registry Number20711-53-9
SMILES
OC1=CC=C(\C=C\C=O)C=C1
InChI Identifier
InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+
InChI KeyCJXMVKYNVIGQBS-OWOJBTEDSA-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
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point140 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility21170 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.17 g/LALOGPS
logP2.06ALOGPS
logP1.67ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)9.05ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.12 m³·mol⁻¹ChemAxon
Polarizability15.47 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+130.80430932474
DeepCCS[M-H]-127.89330932474
DeepCCS[M-2H]-164.83130932474
DeepCCS[M+Na]+140.27330932474
AllCCS[M+H]+131.132859911
AllCCS[M+H-H2O]+126.532859911
AllCCS[M+NH4]+135.332859911
AllCCS[M+Na]+136.632859911
AllCCS[M-H]-130.132859911
AllCCS[M+Na-2H]-131.332859911
AllCCS[M+HCOO]-132.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
p-CoumaraldehydeOC1=CC=C(\C=C\C=O)C=C12785.4Standard polar33892256
p-CoumaraldehydeOC1=CC=C(\C=C\C=O)C=C11508.9Standard non polar33892256
p-CoumaraldehydeOC1=CC=C(\C=C\C=O)C=C11649.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
p-Coumaraldehyde,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(/C=C/C=O)C=C11703.3Semi standard non polar33892256
p-Coumaraldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C=O)C=C11971.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - p-Coumaraldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-014j-2900000000-886f27cd112d97db24072017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Coumaraldehyde GC-MS (1 TMS) - 70eV, Positivesplash10-00dj-6930000000-f587ab4886fa67b46bf32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Coumaraldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaraldehyde 10V, Positive-QTOFsplash10-000t-0900000000-8d4db4516495a3b440812021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaraldehyde 10V, Positive-QTOFsplash10-0002-0900000000-53435f9a69270f05404d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaraldehyde 6V, Positive-QTOFsplash10-000t-0900000000-55c5ad11349f59b1d0182021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaraldehyde 6V, Positive-QTOFsplash10-0fwd-3900000000-97e3135074e2dfde17212021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaraldehyde 6V, Positive-QTOFsplash10-0fc0-6900000000-40696f3995cf56176be72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaraldehyde 6V, Positive-QTOFsplash10-000t-0900000000-2e24a4894a1c8c2801272021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaraldehyde 50V, Positive-QTOFsplash10-0002-1900000000-33f5b65d20ab9f0c7fb62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaraldehyde 30V, Positive-QTOFsplash10-0fc0-6900000000-5f11bd25b21e3e2bc6082021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaraldehyde 10V, Positive-QTOFsplash10-000t-0900000000-e66a97c8c90f09504a252021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaraldehyde 10V, Positive-QTOFsplash10-0002-0900000000-b5bf04da75fd3c4f218d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaraldehyde 10V, Positive-QTOFsplash10-0002-0900000000-bece2c2967ee385d8b9a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaraldehyde 30V, Positive-QTOFsplash10-0udj-3900000000-c4fb427576ce6d25c4942021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaraldehyde 50V, Positive-QTOFsplash10-002b-0900000000-b62f984d6b010ca0b0622021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaraldehyde 30V, Positive-QTOFsplash10-0fwd-3900000000-0fff4b194cbbc9c167c12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaraldehyde 50V, Positive-QTOFsplash10-0f6t-3900000000-f9b7c3f6da276d1ce52f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Coumaraldehyde 10V, Positive-QTOFsplash10-000t-0900000000-b0d12dfdd61803a9b0c12021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaraldehyde 10V, Positive-QTOFsplash10-0002-0900000000-c5f68610870a90b875f92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaraldehyde 20V, Positive-QTOFsplash10-0532-1900000000-da41d3b7e0fbce4343802017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaraldehyde 40V, Positive-QTOFsplash10-0a6r-9400000000-00d9adc10a5c57473a892017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaraldehyde 10V, Negative-QTOFsplash10-0002-0900000000-2da71b22701c15e439e52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaraldehyde 20V, Negative-QTOFsplash10-00kb-0900000000-e1321c30ab9a5737d9842017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaraldehyde 40V, Negative-QTOFsplash10-00mo-5900000000-9c6281ba3b63cf35224e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaraldehyde 10V, Positive-QTOFsplash10-0002-0900000000-d92260413651c4bb290d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaraldehyde 20V, Positive-QTOFsplash10-001i-0900000000-49d5ed3a1403b3dbf32b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Coumaraldehyde 40V, Positive-QTOFsplash10-057i-9800000000-823da29e301d5a79f0502021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 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 IDFDB020845
KNApSAcK IDC00031014
Chemspider ID556592
KEGG Compound IDC05608
BioCyc IDCOUMARALDEHYDE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound641301
PDB IDNot Available
ChEBI ID28353
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1888461
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.. .

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
p-Coumaraldehyde → 3,4,5-trihydroxy-6-{4-[(1E)-3-oxoprop-1-en-1-yl]phenoxy}oxane-2-carboxylic aciddetails
Enzyme Details
2. Glutathione S-transferase P
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Regulates negatively CDK5 activity via p25/p35 translocation to prevent neurodegeneration.
Gene Name:
GSTP1
Uniprot ID:
P09211
Molecular weight:
23355.625
Reactions
p-Coumaraldehyde → 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(4-hydroxyphenyl)-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic aciddetails
Enzyme Details
3. Sulfotransferase 1A3
General function:
sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:
SULT1A3
Uniprot ID:
P0DMM9
Molecular weight:
34195.96
Reactions
p-Coumaraldehyde → {4-[(1E)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic aciddetails