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Showing metabocard for 2-Hexenal (HMDB0031496)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:43:40 UTC
Update Date2022-03-07 02:53:00 UTC
HMDB IDHMDB0031496
Secondary Accession Numbers
  • HMDB31496
Metabolite Identification
Common Name2-Hexenal
Description2-Hexenal (CAS: 505-57-7), also known as 2-hexenaldehyde or 3-propylacrolein, belongs to the class of organic compounds known as medium-chain aldehydes. These are aldehydes with a chain length containing between 6 and 12 carbon atoms. Thus, 2-hexenal is considered to be a fatty aldehyde lipid molecule. Outside of the human body, 2-hexenal is found, on average, in the highest concentration within a few different foods, such as corn, tea, and bilberries. 2-Hexenal has also been detected, but not quantified in, several different foods, such as common wheat, ginkgo nuts, spearmints, sunflowers, and watermelons. This could make 2-hexenal a potential biomarker for the consumption of these foods. (E)-2-Hexenal is found in allspice. It is used in perfumery and flavouring. (E)-2-Hexenal has also been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821 ).
Structure
Data?1601268415
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031496 (2-Hexenal)


  Mrv1652309272007432D          

  7  6  0  0  0  0            999 V2000
   -3.1584    2.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    2.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005    2.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    2.6227    0.0000 C   0  0  0  0  0  0  0  0  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  1  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031496 (2-Hexenal)

HMDB0031496
     RDKit          3D
2-Hexenal
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.6333    0.7353   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.1224   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    0.4165    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -0.4794    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -0.0154   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -0.8905   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -2.1211   -0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    0.0617    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    1.4789    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410    1.1576   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -1.1731   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -0.0252   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658    1.4424    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    0.4877    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -1.5376    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    1.0469   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898   -0.4626   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
M  END
Download

3D SDF for HMDB0031496 (2-Hexenal)


  Mrv1652309272007432D          

  7  6  0  0  0  0            999 V2000
   -3.1584    2.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    2.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005    2.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    2.6227    0.0000 C   0  0  0  0  0  0  0  0  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  1  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031496

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+

> <INCHI_KEY>
MBDOYVRWFFCFHM-SNAWJCMRSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.145

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.572393136597263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.650103365

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.201821978414376

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
31.241499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-2-hexenal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031496 (2-Hexenal)

HMDB0031496
     RDKit          3D
2-Hexenal
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.6333    0.7353   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.1224   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    0.4165    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -0.4794    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -0.0154   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -0.8905   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -2.1211   -0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    0.0617    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    1.4789    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410    1.1576   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -1.1731   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -0.0252   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658    1.4424    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    0.4877    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -1.5376    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    1.0469   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898   -0.4626   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
M  END
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PDB for HMDB0031496 (2-Hexenal)

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  O   UNK     0      -5.896   4.896   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.562   5.666   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.228   4.896   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.895   5.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.561   4.896   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.772   5.666   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.106   4.896   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    3    1                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0031496 (2-Hexenal)

COMPND    HMDB0031496
HETATM    1  C1  UNL     1      -2.633   0.735  -0.127  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.402  -0.122  -0.335  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.261   0.417   0.525  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.908  -0.479   0.263  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.056  -0.015  -0.238  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.189  -0.890  -0.491  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.179  -2.121  -0.263  1.00  0.00           O  
HETATM    8  H1  UNL     1      -3.488   0.062   0.175  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.432   1.479   0.641  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.941   1.158  -1.109  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.576  -1.173  -0.054  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.034  -0.025  -1.395  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.066   1.442   0.150  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.522   0.488   1.580  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.863  -1.538   0.472  1.00  0.00           H  
HETATM   16  H9  UNL     1       2.070   1.047  -0.437  1.00  0.00           H  
HETATM   17  H10 UNL     1       4.090  -0.463  -0.895  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7    7   17
END
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SMILES for HMDB0031496 (2-Hexenal)

CCC\C=C\C=O
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INCHI for HMDB0031496 (2-Hexenal)

InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(e)-2-HexenalChEBI
(e)-Hex--2-enalChEBI
(e)-Hex-2-enalChEBI
2-trans-HexenalChEBI
3-PropylacroleinChEBI
beta-Propyl acroleinChEBI
beta-PropylacroleinChEBI
Leaf aldehydeChEBI
trans-2-HexenalChEBI
b-Propyl acroleinGenerator
Β-propyl acroleinGenerator
b-PropylacroleinGenerator
Β-propylacroleinGenerator
Hex-2-en-1-alHMDB
2-Hexenal, eHMDB
(2E)-2-HexenalHMDB
(2E)-HexenalHMDB
(e)-2-Hexen-1-alHMDB
2-Hexen-1-alHMDB
Hex-2-enalHMDB
trans-2-Hexen-1-alHMDB
2-HexenaldehydeHMDB
3-Propyl-acroleinHMDB
Hexen-2-alHMDB
Hexen-2-en-1-alHMDB
Hexylenic aldehydeHMDB
alpha,beta-HexylenaldehydeHMDB
Α,β-hexylenaldehydeHMDB
Green leaf aldehydeHMDB
2-HexenalMeSH
Chemical FormulaC6H10O
Average Molecular Weight98.145
Monoisotopic Molecular Weight98.073164942
IUPAC Name(2E)-hex-2-enal
Traditional Name(E)-2-hexenal
CAS Registry Number6728-26-3
SMILES
CCC\C=C\C=O
InChI Identifier
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+
InChI KeyMBDOYVRWFFCFHM-SNAWJCMRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point47.00 °C. @ 17.00 mm HgThe Good Scents Company Information System
Water Solubility5261 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.790 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.2 g/LALOGPS
logP1.8ALOGPS
logP1.65ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.24 m³·mol⁻¹ChemAxon
Polarizability11.57 ųChemAxon
Number of Rings0ChemAxon
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]+126.85430932474
DeepCCS[M-H]-124.95930932474
DeepCCS[M-2H]-160.40730932474
DeepCCS[M+Na]+134.81530932474
AllCCS[M+H]+124.532859911
AllCCS[M+H-H2O]+120.132859911
AllCCS[M+NH4]+128.632859911
AllCCS[M+Na]+129.832859911
AllCCS[M-H]-129.032859911
AllCCS[M+Na-2H]-132.832859911
AllCCS[M+HCOO]-137.032859911

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, 2022.4.31 minutes32390414
Predicted by Siyang on May 30, 202214.3747 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.83 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1800.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid488.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid205.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid374.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid232.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid585.3 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 Acid600.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)208.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1181.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid412.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1274.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid434.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid380.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate601.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA510.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water68.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HexenalCCC\C=C\C=O1177.3Standard polar33892256
2-HexenalCCC\C=C\C=O821.5Standard non polar33892256
2-HexenalCCC\C=C\C=O839.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-00or-9000000000-ef8fb4a16f9e47588e242018-04-09Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexenal 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 - 2-Hexenal LC-ESI-QTOF 32V, positive-QTOFsplash10-0002-9000000000-ea4667e9ee10cccddb242020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hexenal LC-ESI-QFT , positive-QTOFsplash10-0a4j-9000000000-13fcd86dcfc328ec27a62020-07-21HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenal 10V, Positive-QTOFsplash10-0002-9000000000-db77fc4d5edd7bdc39072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenal 20V, Positive-QTOFsplash10-000t-9000000000-8c4cc267531a0c711b322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenal 40V, Positive-QTOFsplash10-0a4l-9000000000-1018f15c3b2d6e22c2262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenal 10V, Negative-QTOFsplash10-0002-9000000000-9232ec723afab464ccc22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenal 20V, Negative-QTOFsplash10-0002-9000000000-a839e50ee7ad7503877e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenal 40V, Negative-QTOFsplash10-0006-9000000000-4a1d88a16ebce778de702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenal 10V, Positive-QTOFsplash10-0540-9000000000-6923af674dd1206069572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenal 20V, Positive-QTOFsplash10-052r-9000000000-3ea4a5ca74032209afaf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenal 40V, Positive-QTOFsplash10-0573-9000000000-b0552bcc819f05df9c042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenal 10V, Negative-QTOFsplash10-0002-9000000000-649f52184fb4997b20fb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenal 20V, Negative-QTOFsplash10-004i-9000000000-3e77d5cdc17bcd3c255e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenal 40V, Negative-QTOFsplash10-0n2d-9000000000-022c1508f6a2751bcc392021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.23 +/- 0.07 uMAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.63 +/- 0.21 uMAdult (>18 years old)Bothuremia details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
Associated Disorders and Diseases
Disease References
Uremia
  1. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004502
KNApSAcK IDC00000351
Chemspider ID4444608
KEGG Compound IDC08497
BioCyc IDTRANS-2-HEXENAL
BiGG IDNot Available
Wikipedia LinkCis-3-Hexenal
METLIN IDNot Available
PubChem Compound5281168
PDB IDNot Available
ChEBI ID28913
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029832
Good Scents IDrw1013831
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .