Hmdb loader

Showing metabocard for 2-Octenal (HMDB0030961)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:40:04 UTC
Update Date2023-02-21 17:19:48 UTC
HMDB IDHMDB0030961
Secondary Accession Numbers
  • HMDB30961
Metabolite Identification
Common Name2-Octenal
Description2-Octenal 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. 2-Octenal is a fatty and green tasting compound. 2-Octenal has been detected, but not quantified in, a few different foods, such as asparagus (Asparagus officinalis), cabbages (Brassica oleracea var. capitata), and cauliflowers (Brassica oleracea var. botrytis). This could make 2-octenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Octenal.
Structure
Data?1676999988
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030961 (2-Octenal)


  Mrv1652303202019002D          

  9  8  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0030961 (2-Octenal)

HMDB0030961
     RDKit          3D
2-Octenal
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.2077   -0.5934    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    0.2444    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076    0.5413   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    1.3692   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    0.6714    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -0.5916   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343   -0.8622   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184    0.0412   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886   -0.3030   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -1.6062    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270   -0.1515   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -0.5819    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -0.3906    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036    1.1723    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    1.0864   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -0.3754   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    2.3846   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    1.5420   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    1.3497    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    0.4471    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -1.3484   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -1.8542   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    0.9995    0.2967 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
M  END
Download

3D SDF for HMDB0030961 (2-Octenal)


  Mrv1652303202019002D          

  9  8  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030961

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6-

> <INCHI_KEY>
LVBXEMGDVWVTGY-SREVYHEPSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.1962

> <EXACT_MASS>
126.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.417033150089637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-oct-2-enal

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.539240695

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203791739384459

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.44349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-oct-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030961 (2-Octenal)

HMDB0030961
     RDKit          3D
2-Octenal
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.2077   -0.5934    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    0.2444    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076    0.5413   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    1.3692   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    0.6714    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -0.5916   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343   -0.8622   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184    0.0412   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886   -0.3030   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -1.6062    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270   -0.1515   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -0.5819    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -0.3906    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036    1.1723    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    1.0864   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -0.3754   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    2.3846   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    1.5420   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    1.3497    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    0.4471    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -1.3484   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -1.8542   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    0.9995    0.2967 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
M  END
Download

PDB for HMDB0030961 (2-Octenal)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.978   0.976   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
Download

3D PDB for HMDB0030961 (2-Octenal)

COMPND    HMDB0030961
HETATM    1  C1  UNL     1      -3.208  -0.593   0.314  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.961   0.244   0.628  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.208   0.541  -0.653  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.020   1.369  -0.398  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.004   0.671   0.542  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.395  -0.592  -0.087  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.634  -0.862  -0.394  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.718   0.041  -0.149  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.889  -0.303  -0.478  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.895  -1.606   0.034  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.727  -0.152  -0.551  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.812  -0.582   1.244  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.319  -0.391   1.271  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.304   1.172   1.126  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.930   1.086  -1.321  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.942  -0.375  -1.190  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.231   2.385  -0.008  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.505   1.542  -1.380  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.811   1.350   0.809  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.490   0.447   1.524  1.00  0.00           H  
HETATM   21  H12 UNL     1       0.611  -1.348  -0.310  1.00  0.00           H  
HETATM   22  H13 UNL     1       2.833  -1.854  -0.871  1.00  0.00           H  
HETATM   23  H14 UNL     1       3.625   0.999   0.297  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9    9   23
END
Download

SMILES for HMDB0030961 (2-Octenal)

CCCCC\C=C/C=O
Download

INCHI for HMDB0030961 (2-Octenal)

InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6-
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Octenal, (Z)-isomerMeSH
2-Octenal, (e)-isomerMeSH
FEMA 3215HMDB
Oct-2-enalHMDB
2-OctenalMeSH
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Name(2Z)-oct-2-enal
Traditional Name(2Z)-oct-2-enal
CAS Registry Number2363-89-5
SMILES
CCCCC\C=C/C=O
InChI Identifier
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6-
InChI KeyLVBXEMGDVWVTGY-SREVYHEPSA-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 DescriptorsNot Available
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point84.00 to 86.00 °C. @ 19.00 mm HgThe Good Scents Company Information System
Water Solubility612.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.809 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.36 g/LALOGPS
logP2.92ALOGPS
logP2.54ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.44 m³·mol⁻¹ChemAxon
Polarizability15.42 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
DarkChem[M+H]+132.43731661259
DarkChem[M-H]-126.79231661259
DeepCCS[M+H]+135.45930932474
DeepCCS[M-H]-133.41730932474
DeepCCS[M-2H]-169.48830932474
DeepCCS[M+Na]+144.06630932474
AllCCS[M+H]+131.232859911
AllCCS[M+H-H2O]+127.032859911
AllCCS[M+NH4]+135.132859911
AllCCS[M+Na]+136.332859911
AllCCS[M-H]-134.732859911
AllCCS[M+Na-2H]-137.332859911
AllCCS[M+HCOO]-140.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.2 minutes32390414
Predicted by Siyang on May 30, 202216.4261 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.5 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2098.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid539.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid221.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid405.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid354.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid710.3 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 Acid688.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)174.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1426.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid470.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1444.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid531.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid431.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate643.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA572.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water26.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-OctenalCCCCC\C=C/C=O1399.2Standard polar33892256
2-OctenalCCCCC\C=C/C=O1022.8Standard non polar33892256
2-OctenalCCCCC\C=C/C=O1050.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Octenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-aec58bfbaa520bbefeec2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Octenal 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-Octenal 10V, Positive-QTOFsplash10-004i-2900000000-e4c4b6cc7653819742522016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenal 20V, Positive-QTOFsplash10-056r-9700000000-335fefd30e81c68529a92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenal 40V, Positive-QTOFsplash10-052f-9000000000-73ed371c1a08e829934a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenal 10V, Negative-QTOFsplash10-004i-0900000000-72b7ccef2ff46e9f6b702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenal 20V, Negative-QTOFsplash10-004i-2900000000-5149378326f425f94f812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenal 40V, Negative-QTOFsplash10-0006-9100000000-ce21b90a3e3d7177c8a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenal 10V, Positive-QTOFsplash10-0a4i-9000000000-f1045e2265c3de4465732021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenal 20V, Positive-QTOFsplash10-0a4i-9000000000-21078b7553b87ca827f12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenal 40V, Positive-QTOFsplash10-0a4u-9000000000-e5cfc9266181c46c983e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenal 10V, Negative-QTOFsplash10-004i-0900000000-2f9d7bac98e6be4b732b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenal 20V, Negative-QTOFsplash10-0a4i-1900000000-60c1d8a12b63d38ca1602021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenal 40V, Negative-QTOFsplash10-014i-9000000000-c98640662ef2723a50b62021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Breath
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.21 +/- 0.13 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.26 +/- 0.17 uMAdult (>18 years old)Bothuremia details
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedAsthma 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 ]
Asthma
  1. Gahleitner F, Guallar-Hoyas C, Beardsmore CS, Pandya HC, Thomas CP: Metabolomics pilot study to identify volatile organic compound markers of childhood asthma in exhaled breath. Bioanalysis. 2013 Sep;5(18):2239-47. doi: 10.4155/bio.13.184. [PubMed:24053239 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002940
KNApSAcK IDC00029316
Chemspider ID4932498
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6427080
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1452211
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.. .