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Showing metabocard for 2-Phenyl-2-butenal (HMDB0031619)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:24 UTC
Update Date2023-02-21 17:21:01 UTC
HMDB IDHMDB0031619
Secondary Accession Numbers
  • HMDB31619
Metabolite Identification
Common Name2-Phenyl-2-butenal
Description(E)-2-Phenyl-2-butenal is found in tea. (E)-2-Phenyl-2-butenal is a flavouring ingredient. (E)-2-Phenyl-2-butenal is a odorous component of black tea Glutamic acid (Glu), also referred to as glutamate (the anion), is one of the 20 proteinogenic amino acids. It is not among the essential amino acids. Glutamate is a key molecule in cellular metabolism. In humans, dietary proteins are broken down by digestion into amino acids, which serves as metabolic fuel or other functional roles in the body. Glutamate is the most abundant fast excitatory neurotransmitter in the mammalian nervous system. At chemical synapses, glutamate is stored in vesicles. Nerve impulses trigger release of glutamate from the pre-synaptic cell. In the opposing post-synaptic cell, glutamate receptors, such as the NMDA receptor, bind glutamate and are activated. Because of its role in synaptic plasticity, it is believed that glutamic acid is involved in cognitive functions like learning and memory in the brain. Glutamate transporters are found in neuronal and glial membranes. They rapidly remove glutamate from the extracellular space. In brain injury or disease, they can work in reverse and excess glutamate can accumulate outside cells. This process causes calcium ions to enter cells via NMDA receptor channels, leading to neuronal damage and eventual cell death, and is called excitotoxicity. The mechanisms of cell death include: * Damage to mitochondria from excessively high intracellular Ca2+. * Glu/Ca2+-mediated promotion of transcription factors for pro-apoptotic genes, or downregulation of transcription factors for anti-apoptotic genes. Excitotoxicity due to glutamate occurs as part of the ischemic cascade and is associated with stroke and diseases like amyotrophic lateral sclerosis, lathyrism, and Alzheimer's disease. glutamic acid has been implicated in epileptic seizures. Microinjection of glutamic acid into neurons produces spontaneous depolarization around one second apart, and this firing pattern is similar to what is known as paroxysmal depolarizing shift in epileptic attacks. This change in the resting membrane potential at seizure foci could cause spontaneous opening of voltage activated calcium channels, leading to glutamic acid release and further depolarization. (http://en.wikipedia.org/wiki/Glutamic_acid); In addition to being one of the building blocks in protein synthesis, it is the most widespread neurotransmitter in brain function, as an excitatory neurotransmitter and as a precursor for the synthesis of GABA in GABAergic neurons.
Structure
Data?1677000061
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031619 (2-Phenyl-2-butenal)


  Mrv0541 02241217192D          

 11 11  0  0  0  0            999 V2000
   -0.0405    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031619 (2-Phenyl-2-butenal)

HMDB0031619
     RDKit          3D
2-Phenyl-2-butenal
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.1009    1.5144   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    0.0609   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -0.6611    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -2.1143    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -2.5238    0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.2351    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.9851    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -0.6793    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    0.3639    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.0892   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252    0.7991   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    1.6991   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    1.9374   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    2.0393    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764   -0.4383   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -2.7912    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -1.7854    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -1.2539    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    0.6200    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359    1.9156   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    1.4288   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0031619 (2-Phenyl-2-butenal)


  Mrv0541 02241217192D          

 11 11  0  0  0  0            999 V2000
   -0.0405    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031619

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3/b9-2-

> <INCHI_KEY>
DYAOGZLLMZQVHY-MBXJOHMKSA-N

> <FORMULA>
C10H10O

> <MOLECULAR_WEIGHT>
146.1858

> <EXACT_MASS>
146.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.125750169603528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-phenylbut-2-enal

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.429053830333333

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.342761709135801

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.491600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-phenylbut-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031619 (2-Phenyl-2-butenal)

HMDB0031619
     RDKit          3D
2-Phenyl-2-butenal
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.1009    1.5144   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    0.0609   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -0.6611    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -2.1143    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -2.5238    0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.2351    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.9851    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -0.6793    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    0.3639    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.0892   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252    0.7991   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    1.6991   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    1.9374   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    2.0393    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764   -0.4383   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -2.7912    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -1.7854    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -1.2539    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    0.6200    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359    1.9156   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    1.4288   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0031619 (2-Phenyl-2-butenal)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.076   1.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.308   2.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.694   1.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.694   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.308  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.076   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.308  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.308  -1.924   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.694  -2.694   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.694   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.694   1.924   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   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 HMDB0031619 (2-Phenyl-2-butenal)

COMPND    HMDB0031619
HETATM    1  C1  UNL     1      -2.101   1.514  -0.617  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.197   0.061  -0.347  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.181  -0.661   0.025  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.469  -2.114   0.263  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.619  -2.524   0.104  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.208  -0.235   0.130  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.081  -0.985   0.949  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.414  -0.679   1.013  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.949   0.364   0.287  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.104   1.089  -0.506  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.725   0.799  -0.595  1.00  0.00           C  
HETATM   12  H1  UNL     1      -1.965   1.699  -1.678  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.125   1.937  -0.305  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.421   2.039   0.064  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.176  -0.438  -0.469  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.691  -2.791   0.565  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.644  -1.785   1.518  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.075  -1.254   1.638  1.00  0.00           H  
HETATM   19  H8  UNL     1       4.011   0.620   0.329  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.536   1.916  -1.079  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.200   1.429  -1.289  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   15
CONECT    3    4    6
CONECT    4    5    5   16
CONECT    6    7    7   11
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   21
END
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SMILES for HMDB0031619 (2-Phenyl-2-butenal)

C\C=C(\C=O)C1=CC=CC=C1
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INCHI for HMDB0031619 (2-Phenyl-2-butenal)

InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3/b9-2-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2Z)-2-Phenyl-2-butenalHMDB
2-Butenal, 2-phenylHMDB
2-Phenyl-2-buten-1-alHMDB
2-Phenyl-crotonaldehydeHMDB
2-Phenylacetaldehyde, alpha -ethylideneHMDB
2-Phenylbut-2-enalHMDB
2-PhenylbutenalHMDB
2-PhenylcrotonaldehydeHMDB
a-Ethylidene-benzeneacetaldehydeHMDB
a-Ethylidenebenzeneacetaldehyde, 9ciHMDB
alpha -EthylidenbenzeneacetaldehydeHMDB
alpha -Ethylidene benzene acetaldehydeHMDB
alpha -Ethylidene-phenylacetaldehydeHMDB
alpha-Ethylidene-benzeneacetaldehydeHMDB
alpha-EthylidenebenzeneacetaldehydeHMDB
alpha-PhenylcrotonaldehydeHMDB
FEMA 3224HMDB
Chemical FormulaC10H10O
Average Molecular Weight146.1858
Monoisotopic Molecular Weight146.073164942
IUPAC Name(2E)-2-phenylbut-2-enal
Traditional Name(2E)-2-phenylbut-2-enal
CAS Registry Number4411-89-6
SMILES
C\C=C(\C=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3/b9-2-
InChI KeyDYAOGZLLMZQVHY-MBXJOHMKSA-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
  • Styrene
  • 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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point84.00 °C. @ 0.10 mm HgThe Good Scents Company Information System
Water Solubility752.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.319 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.35 g/LALOGPS
logP2.74ALOGPS
logP2.43ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.49 m³·mol⁻¹ChemAxon
Polarizability16.13 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]+134.67931661259
DarkChem[M-H]-130.93731661259
DeepCCS[M+H]+132.42230932474
DeepCCS[M-H]-129.50230932474
DeepCCS[M-2H]-166.05530932474
DeepCCS[M+Na]+141.5130932474
AllCCS[M+H]+129.232859911
AllCCS[M+H-H2O]+124.532859911
AllCCS[M+NH4]+133.532859911
AllCCS[M+Na]+134.832859911
AllCCS[M-H]-129.132859911
AllCCS[M+Na-2H]-130.432859911
AllCCS[M+HCOO]-131.832859911

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, 2022.7.08 minutes32390414
Predicted by Siyang on May 30, 202214.6536 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.93 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2132.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid533.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid201.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid333.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid215.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid566.6 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 Acid679.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)106.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1249.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid528.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1229.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid413.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid441.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate463.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA444.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water48.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Phenyl-2-butenalC\C=C(\C=O)C1=CC=CC=C11899.9Standard polar33892256
2-Phenyl-2-butenalC\C=C(\C=O)C1=CC=CC=C11223.9Standard non polar33892256
2-Phenyl-2-butenalC\C=C(\C=O)C1=CC=CC=C11264.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenyl-2-butenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-2900000000-0912d35ae2db4c141a842017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenyl-2-butenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenyl-2-butenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-2-butenal 10V, Positive-QTOFsplash10-0002-0900000000-fcacddcba2fa79261f5c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-2-butenal 20V, Positive-QTOFsplash10-00kb-2900000000-2d55ec5f0c3cd9cdaacf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-2-butenal 40V, Positive-QTOFsplash10-0fvi-9600000000-ba47697cec40b1ee8dd22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-2-butenal 10V, Negative-QTOFsplash10-0002-0900000000-cd79bb539d105536d8cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-2-butenal 20V, Negative-QTOFsplash10-0002-1900000000-0ee4c3daf24682a7ac9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-2-butenal 40V, Negative-QTOFsplash10-014i-9400000000-3c0d3d5838245f22a5852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-2-butenal 10V, Positive-QTOFsplash10-014j-0900000000-9a45b2a0a353c990f2502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-2-butenal 20V, Positive-QTOFsplash10-014i-3900000000-d4d605ed34049b8fa9f12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-2-butenal 40V, Positive-QTOFsplash10-0gbc-8900000000-f4594bf718db18fbccda2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-2-butenal 10V, Negative-QTOFsplash10-0002-0900000000-2ebe16f6e5066e5177ab2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-2-butenal 20V, Negative-QTOFsplash10-014i-1900000000-5b3a2e3171a4a0f3c78e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-2-butenal 40V, Negative-QTOFsplash10-016r-9800000000-27ad211b4608bea66f602021-09-23Wishart 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+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008257
KNApSAcK IDNot Available
Chemspider ID4934706
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6429333
PDB IDNot Available
ChEBI ID89904
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035581
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.. .