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Showing metabocard for 2-Phenylpropanal (HMDB0031626)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:28 UTC
Update Date2023-02-21 17:21:02 UTC
HMDB IDHMDB0031626
Secondary Accession Numbers
  • HMDB31626
Metabolite Identification
Common Name2-Phenylpropanal
Description2-Phenylpropanal, also known as cumene aldehyde or hyacinthal, belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. 2-Phenylpropanal is a fresh, green, and hyacinth tasting compound. 2-Phenylpropanal has been detected, but not quantified in, a few different foods, such as cherry tomatoes (Solanum lycopersicum var. cerasiforme), garden tomatoes (Solanum lycopersicum), and garden tomato (var.). This could make 2-phenylpropanal a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Phenylpropanal.
Structure
Data?1677000062
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031626 (2-Phenylpropanal)


  Mrv0541 05061306022D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
M  END
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3D MOL for HMDB0031626 (2-Phenylpropanal)

HMDB0031626
     RDKit          3D
2-Phenylpropanal
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.2411   -0.1969   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.1087    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    1.5456    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    1.8413    1.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -0.1312    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    0.5167   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    0.2828   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -0.5842   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -1.2313    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -0.9950    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    0.7142   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -0.9659   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -0.5520   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -0.5166    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905    2.3682    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    1.1990   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    0.7836   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406   -0.7578   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -1.9059    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043   -1.5234    1.8040 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
Download

3D SDF for HMDB0031626 (2-Phenylpropanal)


  Mrv0541 05061306022D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031626

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3

> <INCHI_KEY>
IQVAERDLDAZARL-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.885721889650927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylpropanal

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.9953641313333335

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.452971633399432

> <JCHEM_PKA_STRONGEST_BASIC>
-7.120125276164172

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.014700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzeneacetaldehyde, α-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031626 (2-Phenylpropanal)

HMDB0031626
     RDKit          3D
2-Phenylpropanal
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.2411   -0.1969   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.1087    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    1.5456    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    1.8413    1.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -0.1312    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    0.5167   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    0.2828   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -0.5842   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -1.2313    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -0.9950    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    0.7142   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -0.9659   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -0.5520   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -0.5166    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905    2.3682    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    1.1990   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    0.7836   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406   -0.7578   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -1.9059    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043   -1.5234    1.8040 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0031626 (2-Phenylpropanal)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    8   10                                                       
CONECT    8    1    7    9                                                  
CONECT    9    5    6    8                                                  
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0031626 (2-Phenylpropanal)

COMPND    HMDB0031626
HETATM    1  C1  UNL     1      -2.241  -0.197  -0.863  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.449   0.109   0.382  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.622   1.546   0.800  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.147   1.841   1.864  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.007  -0.131   0.204  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.734   0.517  -0.801  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.084   0.283  -0.951  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.781  -0.584  -0.138  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.071  -1.231   0.861  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.722  -0.995   1.008  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.340   0.714  -1.521  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.765  -0.966  -1.491  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.260  -0.552  -0.625  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.776  -0.517   1.233  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.290   2.368   0.179  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.172   1.199  -1.436  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.641   0.784  -1.727  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.841  -0.758  -0.268  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.634  -1.906   1.487  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.204  -1.523   1.804  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    5   14
CONECT    3    4    4   15
CONECT    5    6    6   10
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   20
END
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SMILES for HMDB0031626 (2-Phenylpropanal)

CC(C=O)C1=CC=CC=C1
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INCHI for HMDB0031626 (2-Phenylpropanal)

InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1-Formylethyl)-benzeneChEBI
2-Phenyl-1-propanalChEBI
2-PhenylpropionaldehydeChEBI
alpha-FormylethylbenzeneChEBI
alpha-Methyl-alpha-toluic aldehydeChEBI
alpha-MethylbenzeneacetaldehydeChEBI
alpha-MethylphenylacetaldehydeChEBI
alpha-PhenylpropionaldehydeChEBI
Cumene aldehydeChEBI
HyacinthalChEBI
Hydratropa aldehydeChEBI
HydratropaldehydeChEBI
Hydratropic aldehydeChEBI
Hydrotropic aldehydeChEBI
a-FormylethylbenzeneGenerator
Α-formylethylbenzeneGenerator
a-Methyl-a-toluic aldehydeGenerator
Α-methyl-α-toluic aldehydeGenerator
a-MethylbenzeneacetaldehydeGenerator
Α-methylbenzeneacetaldehydeGenerator
a-MethylphenylacetaldehydeGenerator
Α-methylphenylacetaldehydeGenerator
a-PhenylpropionaldehydeGenerator
Α-phenylpropionaldehydeGenerator
2-Fenyl-1-propanalHMDB
2-Phenyl propionaldehydeHMDB
2-Phenyl-propionaldehydeHMDB
a-Methylbenzeneacetaldehyde, 9ciHMDB
Aldehyd hydratropovyHMDB
alpha -FormylethylbenzeneHMDB
alpha -Methyl-alpha -toluic aldehydeHMDB
alpha -MethylphenylacetaldehydeHMDB
alpha -PhenylpropionaldehydeHMDB
alpha-Methyl phenylacetaldehydeHMDB
alpha-Methyl-alpha-tolualdehydeHMDB
alpha-Methyl-benzeneacetalaldehydeHMDB
alpha-Methyl-benzeneacetaldehydeHMDB
alpha-MethyltolualdehydeHMDB
alpha-Phenyl propionaldehydeHMDB
alpha-PhenylpropanalHMDB
FEMA 2886HMDB
Hydratropaldehyde, 8ciHMDB
2-PhenylpropenalMeSH
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name2-phenylpropanal
Traditional Namebenzeneacetaldehyde, α-methyl-
CAS Registry Number93-53-8
SMILES
CC(C=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3
InChI KeyIQVAERDLDAZARL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetaldehydes
Direct ParentPhenylacetaldehydes
Alternative Parents
Substituents
  • Phenylacetaldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point92.00 to 94.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility1877 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.113 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.87 g/LALOGPS
logP2.23ALOGPS
logP2ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)15.45ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.01 m³·mol⁻¹ChemAxon
Polarizability14.89 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
DarkChem[M+H]+128.2331661259
DarkChem[M-H]-123.81231661259
DeepCCS[M+H]+127.83230932474
DeepCCS[M-H]-124.52530932474
DeepCCS[M-2H]-161.57630932474
DeepCCS[M+Na]+136.90530932474
AllCCS[M+H]+126.632859911
AllCCS[M+H-H2O]+121.932859911
AllCCS[M+NH4]+131.132859911
AllCCS[M+Na]+132.332859911
AllCCS[M-H]-127.532859911
AllCCS[M+Na-2H]-129.232859911
AllCCS[M+HCOO]-131.032859911

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, 2022.5.59 minutes32390414
Predicted by Siyang on May 30, 202214.9489 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.37 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid31.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1878.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid557.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid217.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid366.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid238.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid612.8 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 Acid682.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)148.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1264.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid497.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1324.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid405.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid415.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate497.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA432.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water46.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-PhenylpropanalCC(C=O)C1=CC=CC=C11646.4Standard polar33892256
2-PhenylpropanalCC(C=O)C1=CC=CC=C11073.3Standard non polar33892256
2-PhenylpropanalCC(C=O)C1=CC=CC=C11116.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Phenylpropanal,1TMS,isomer #1CC(=CO[Si](C)(C)C)C1=CC=CC=C11352.0Semi standard non polar33892256
2-Phenylpropanal,1TMS,isomer #1CC(=CO[Si](C)(C)C)C1=CC=CC=C11296.2Standard non polar33892256
2-Phenylpropanal,1TBDMS,isomer #1CC(=CO[Si](C)(C)C(C)(C)C)C1=CC=CC=C11609.8Semi standard non polar33892256
2-Phenylpropanal,1TBDMS,isomer #1CC(=CO[Si](C)(C)C(C)(C)C)C1=CC=CC=C11516.4Standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008265
KNApSAcK IDNot Available
Chemspider ID6879
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7146
PDB IDNot Available
ChEBI ID149463
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1006391
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.. .