Hmdb loader

Showing metabocard for 2,4-Nonadienal (HMDB0031685)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:50 UTC
Update Date2023-02-21 17:21:11 UTC
HMDB IDHMDB0031685
Secondary Accession Numbers
  • HMDB31685
Metabolite Identification
Common Name2,4-Nonadienal
Description(2E,4E)-2,4-Nonadienal is found in animal foods. Flavour and fragrance ingredient. (2E,4E)-2,4-Nonadienal is present in American cranberry, raw asparagus, peas, wheat bread, Russian cheeses, caviar, raw fatty fish, roast beef, boiled mutton, cooked chicken, roasted filberts, roasted peanuts, soybean, mushrooms and tomatoes. It may also be formed by lipid oxidation in foodstuffs such as skimmed milk and edible fats and oils.
Structure
Data?1677000071
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031685 (2,4-Nonadienal)


  Mrv0541 02241214572D          

 10  9  0  0  0  0            999 V2000
    1.0721   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2055    0.0000 C   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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031685 (2,4-Nonadienal)

HMDB0031685
     RDKit          3D
2,4-Nonadienal
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.0084    1.0410    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -0.4733    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -1.0091   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -0.5367    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -1.0607    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -0.2381   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910   -0.7726   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.0060   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    1.4546   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    2.1321   -1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.3510    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532    1.4271    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027    1.3432   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -0.7899   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -0.8286    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -2.1182   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -0.6492   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    0.5877    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -0.9004    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -2.1257    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    0.8116    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -1.8417   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -0.4639   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    1.9508   -0.5485 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
M  END
Download

3D SDF for HMDB0031685 (2,4-Nonadienal)


  Mrv0541 02241214572D          

 10  9  0  0  0  0            999 V2000
    1.0721   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2055    0.0000 C   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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031685

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7-

> <INCHI_KEY>
ZHHYXNZJDGDGPJ-MDAAKZFYSA-N

> <FORMULA>
C9H14O

> <MOLECULAR_WEIGHT>
138.2069

> <EXACT_MASS>
138.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.86218466568863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E)-nona-2,4-dienal

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.6218877033333334

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.136440704738474

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.1611

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E)-nona-2,4-dienal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031685 (2,4-Nonadienal)

HMDB0031685
     RDKit          3D
2,4-Nonadienal
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.0084    1.0410    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -0.4733    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -1.0091   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -0.5367    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -1.0607    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -0.2381   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910   -0.7726   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.0060   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    1.4546   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    2.1321   -1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.3510    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532    1.4271    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027    1.3432   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -0.7899   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -0.8286    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -2.1182   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -0.6492   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    0.5877    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -0.9004    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -2.1257    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    0.8116    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -1.8417   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -0.4639   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    1.9508   -0.5485 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
M  END
Download

PDB for HMDB0031685 (2,4-Nonadienal)

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  O   UNK     0       2.001  -2.694   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.615  -1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615  -2.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001  -1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.615   1.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.615   2.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.001   1.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.001   0.384   0.000  0.00  0.00           C+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   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
Download

3D PDB for HMDB0031685 (2,4-Nonadienal)

COMPND    HMDB0031685
HETATM    1  C1  UNL     1      -3.008   1.041   0.488  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.096  -0.473   0.479  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.796  -1.009  -0.074  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.674  -0.537   0.827  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.595  -1.061   0.287  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.560  -0.238  -0.087  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.791  -0.773  -0.613  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.780   0.006  -0.998  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.711   1.455  -0.925  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.712   2.132  -1.319  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.467   1.351   1.411  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.053   1.427   0.510  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.503   1.343  -0.440  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.969  -0.790  -0.124  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.251  -0.829   1.495  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.794  -2.118  -0.116  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.574  -0.649  -1.083  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.671   0.588   0.817  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.808  -0.900   1.870  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.721  -2.126   0.202  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.346   0.812   0.033  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.904  -1.842  -0.692  1.00  0.00           H  
HETATM   23  H13 UNL     1       4.707  -0.464  -1.396  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.836   1.951  -0.549  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   10   24
END
Download

SMILES for HMDB0031685 (2,4-Nonadienal)

CCCC\C=C\C=C/C=O
Download

INCHI for HMDB0031685 (2,4-Nonadienal)

InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7-
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-Nonadien-1-alHMDB
FEMA 3212HMDB
Nona-2,4-dien-1-alHMDB
Nona-2,4-dienalHMDB
Chemical FormulaC9H14O
Average Molecular Weight138.2069
Monoisotopic Molecular Weight138.10446507
IUPAC Name(2Z,4E)-nona-2,4-dienal
Traditional Name(2Z,4E)-nona-2,4-dienal
CAS Registry Number6750-03-4
SMILES
CCCC\C=C\C=C/C=O
InChI Identifier
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7-
InChI KeyZHHYXNZJDGDGPJ-MDAAKZFYSA-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
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point221.00 to 222.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility318.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.910 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.26ALOGPS
logP2.62ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.16 m³·mol⁻¹ChemAxon
Polarizability16.86 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]+135.53631661259
DarkChem[M-H]-132.41431661259
DeepCCS[M+H]+135.98530932474
DeepCCS[M-H]-133.4930932474
DeepCCS[M-2H]-170.19830932474
DeepCCS[M+Na]+145.03930932474
AllCCS[M+H]+133.332859911
AllCCS[M+H-H2O]+129.132859911
AllCCS[M+NH4]+137.232859911
AllCCS[M+Na]+138.332859911
AllCCS[M-H]-136.432859911
AllCCS[M+Na-2H]-138.632859911
AllCCS[M+HCOO]-141.132859911

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. 6.08 minutes32390414
Predicted by Siyang on May 30, 202218.2755 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.04 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2208.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid613.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid253.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid472.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid402.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid775.0 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 Acid629.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)149.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1570.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid530.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1452.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid600.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid469.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate591.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA609.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water29.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-NonadienalCCCC\C=C\C=C/C=O1662.6Standard polar33892256
2,4-NonadienalCCCC\C=C\C=C/C=O1162.7Standard non polar33892256
2,4-NonadienalCCCC\C=C\C=C/C=O1206.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Nonadienal GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9100000000-82bb412e58e880ca1ac62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Nonadienal 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 - 2,4-Nonadienal 10V, Positive-QTOFsplash10-000i-2900000000-ae99edf90cc56cf8abbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 20V, Positive-QTOFsplash10-00ri-9500000000-781d1b1ac4681efafdb42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 40V, Positive-QTOFsplash10-0ktf-9000000000-bab44ffaad1253f9b5442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 10V, Negative-QTOFsplash10-000i-0900000000-88e78e925e342b78e4db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 20V, Negative-QTOFsplash10-000i-1900000000-c438980ef9c50fd32ea32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 40V, Negative-QTOFsplash10-0006-9200000000-85099bcfbb9c9be259b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 10V, Positive-QTOFsplash10-00or-9000000000-07d9334ceed9ec76573c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 20V, Positive-QTOFsplash10-0lfu-9000000000-ec1ddcd4c5dfcaeea1e62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 40V, Positive-QTOFsplash10-014i-9000000000-f09845f58fa959eccaf72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 10V, Negative-QTOFsplash10-000i-3900000000-19354149df8bc2d1cedc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 20V, Negative-QTOFsplash10-0a4i-3900000000-819b225994cf9addda922021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 40V, Negative-QTOFsplash10-0gb9-9000000000-7cad225296a7378c6ce32021-09-24Wishart 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+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011673
KNApSAcK IDC00034756
Chemspider ID4933957
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428555
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1452601
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.. .