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Showing metabocard for Nona-2,4,6-trienal (HMDB0032441)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:49 UTC
Update Date2023-02-21 17:22:09 UTC
HMDB IDHMDB0032441
Secondary Accession Numbers
  • HMDB32441
Metabolite Identification
Common NameNona-2,4,6-trienal
DescriptionNona-2,4,6-trienal, also known as 2,4,6-nonatrienal, 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. Based on a literature review very few articles have been published on Nona-2,4,6-trienal.
Structure
Data?1677000129
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032441 (Nona-2,4,6-trienal)


  Mrv0541 05061306312D          

 10  9  0  0  0  0            999 V2000
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032441 (Nona-2,4,6-trienal)

HMDB0032441
     RDKit          3D
Nona-2,4,6-trienal
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.6754    0.3770   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -0.1249    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.0707   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -0.9251   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    0.2288    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.4711    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321   -0.4470   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -0.2042    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520    0.9270    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    1.8942    1.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    0.8562   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856    1.1100   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666   -0.4670   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -0.6731    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.7411    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -1.9834   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231   -1.7072   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    0.9978    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    1.3917    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -1.3601   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861   -0.9616   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3696    0.9293    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  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
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
M  END
Download

3D SDF for HMDB0032441 (Nona-2,4,6-trienal)


  Mrv0541 05061306312D          

 10  9  0  0  0  0            999 V2000
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032441

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-9H,2H2,1H3/b4-3-,6-5-,8-7-

> <INCHI_KEY>
XHDSWFFUGPJMMN-QMGPHSPGSA-N

> <FORMULA>
C9H12O

> <MOLECULAR_WEIGHT>
136.191

> <EXACT_MASS>
136.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.314575065471214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4Z,6Z)-nona-2,4,6-trienal

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.2599660466666665

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2132013531487305

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.2777

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4Z,6Z)-nona-2,4,6-trienal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032441 (Nona-2,4,6-trienal)

HMDB0032441
     RDKit          3D
Nona-2,4,6-trienal
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.6754    0.3770   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -0.1249    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.0707   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -0.9251   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    0.2288    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.4711    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321   -0.4470   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -0.2042    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520    0.9270    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    1.8942    1.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    0.8562   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856    1.1100   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666   -0.4670   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -0.6731    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.7411    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -1.9834   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231   -1.7072   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    0.9978    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    1.3917    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -1.3601   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861   -0.9616   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3696    0.9293    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  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
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
M  END
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PDB for HMDB0032441 (Nona-2,4,6-trienal)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.470  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -2.667   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   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0032441 (Nona-2,4,6-trienal)

COMPND    HMDB0032441
HETATM    1  C1  UNL     1       3.675   0.377  -0.698  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.758  -0.125   0.439  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.808  -1.071  -0.163  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.494  -0.925  -0.157  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.100   0.229   0.474  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.405   0.471   0.537  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.332  -0.447  -0.047  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.629  -0.204   0.016  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.252   0.927   0.632  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.757   1.894   1.219  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.056   0.856  -1.479  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.386   1.110  -0.289  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.267  -0.467  -1.118  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.501  -0.673   1.110  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.351   0.741   0.942  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.174  -1.983  -0.668  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.123  -1.707  -0.644  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.500   0.998   0.952  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.738   1.392   1.048  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.978  -1.360  -0.553  1.00  0.00           H  
HETATM   21  H11 UNL     1      -4.286  -0.962  -0.459  1.00  0.00           H  
HETATM   22  H12 UNL     1      -5.370   0.929   0.567  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4   16
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   10   22
END
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SMILES for HMDB0032441 (Nona-2,4,6-trienal)

CC\C=C/C=C\C=C/C=O
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INCHI for HMDB0032441 (Nona-2,4,6-trienal)

InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-9H,2H2,1H3/b4-3-,6-5-,8-7-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4,6-NonatrienalHMDB
(e,e,Z)-2,4,6-NonatrienalHMDB
Chemical FormulaC9H12O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
IUPAC Name(2Z,4Z,6Z)-nona-2,4,6-trienal
Traditional Name(2Z,4Z,6Z)-nona-2,4,6-trienal
CAS Registry Number56269-22-8
SMILES
CC\C=C/C=C\C=C/C=O
InChI Identifier
InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-9H,2H2,1H3/b4-3-,6-5-,8-7-
InChI KeyXHDSWFFUGPJMMN-QMGPHSPGSA-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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.19ALOGPS
logP2.26ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.28 m³·mol⁻¹ChemAxon
Polarizability16.31 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]+134.22931661259
DarkChem[M-H]-132.28731661259
DeepCCS[M+H]+134.10830932474
DeepCCS[M-H]-131.27930932474
DeepCCS[M-2H]-168.07630932474
DeepCCS[M+Na]+143.19630932474
AllCCS[M+H]+131.632859911
AllCCS[M+H-H2O]+127.332859911
AllCCS[M+NH4]+135.632859911
AllCCS[M+Na]+136.732859911
AllCCS[M-H]-133.432859911
AllCCS[M+Na-2H]-135.632859911
AllCCS[M+HCOO]-138.032859911

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. 4.79 minutes32390414
Predicted by Siyang on May 30, 202218.1639 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.83 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2121.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid599.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid252.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid477.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid330.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid730.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid538.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)132.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1543.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid527.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1330.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid598.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid466.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate504.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA583.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water72.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Nona-2,4,6-trienalCC\C=C/C=C\C=C/C=O1838.5Standard polar33892256
Nona-2,4,6-trienalCC\C=C/C=C\C=C/C=O1197.1Standard non polar33892256
Nona-2,4,6-trienalCC\C=C/C=C\C=C/C=O1287.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nona-2,4,6-trienal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0573-9600000000-8fea75546993079072ac2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nona-2,4,6-trienal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nona-2,4,6-trienal 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 - Nona-2,4,6-trienal 10V, Positive-QTOFsplash10-000i-0900000000-211d9195cfe9985f33912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 20V, Positive-QTOFsplash10-014r-9400000000-d0b6783b2ccf04c4fc232017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 40V, Positive-QTOFsplash10-0zg3-9000000000-9663731fa6a4f2aedbd42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 10V, Negative-QTOFsplash10-000i-0900000000-675781c720795726fb802017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 20V, Negative-QTOFsplash10-052r-0900000000-8ed80cb6fb94b53210042017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 40V, Negative-QTOFsplash10-0006-9300000000-0f163b5623594698ad792017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 10V, Negative-QTOFsplash10-000l-3900000000-c27c4c41c1cc100dc43d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 20V, Negative-QTOFsplash10-0a4i-5900000000-790f2d2d049d0e24f3b82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 40V, Negative-QTOFsplash10-02t9-9000000000-dd8cfc6156b577aff5b92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 10V, Positive-QTOFsplash10-00ou-9000000000-f00de0cbc97b8457c37f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 20V, Positive-QTOFsplash10-00or-9000000000-e4879afbdb014e2b6f7c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 40V, Positive-QTOFsplash10-00or-9000000000-84feafb8b1d75f2791d42021-09-24Wishart 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 LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009942
KNApSAcK IDNot Available
Chemspider ID4941250
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6436625
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .