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Showing metabocard for 1-Nonen-4-one (HMDB0035927)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:58:31 UTC
Update Date2023-02-21 17:24:59 UTC
HMDB IDHMDB0035927
Secondary Accession Numbers
  • HMDB35927
Metabolite Identification
Common Name1-Nonen-4-one
Description1-Nonen-4-one belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 1-Nonen-4-one has been detected, but not quantified in, several different foods, such as green bell peppers (Capsicum annuum), orange bell peppers (Capsicum annuum), herbs and spices, italian sweet red peppers (Capsicum annuum), and yellow bell peppers (Capsicum annuum). This could make 1-nonen-4-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Nonen-4-one.
Structure
Data?1677000299
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035927 (1-Nonen-4-one)


  Mrv0541 05061308482D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0035927 (1-Nonen-4-one)

HMDB0035927
     RDKit          3D
1-Nonen-4-one
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.5531   -0.4317    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773    0.2112   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    0.5446   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.1178   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -0.4878    0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    0.4047   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -0.1444    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    0.0771    0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -0.5115   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -0.1766    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528   -0.5773    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   -0.8518    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    0.5625   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    0.1327   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351    1.6570   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    1.5157   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -0.0295   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   -1.2588    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    0.2473    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549    1.1841    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -0.3055    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872   -0.0630   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -1.6185   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -0.7946   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520   -0.2750    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317    0.8980   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0035927 (1-Nonen-4-one)


  Mrv0541 05061308482D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035927

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-3-5-6-8-9(10)7-4-2/h4H,2-3,5-8H2,1H3

> <INCHI_KEY>
WDBHYTAEQAWRCQ-UHFFFAOYSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.2227

> <EXACT_MASS>
140.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.116989346171422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
non-1-en-4-one

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.9816381760000006

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.714474955664823

> <JCHEM_PKA_STRONGEST_BASIC>
-7.423729370276886

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
43.8967

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
non-1-en-4-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035927 (1-Nonen-4-one)

HMDB0035927
     RDKit          3D
1-Nonen-4-one
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.5531   -0.4317    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773    0.2112   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    0.5446   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.1178   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -0.4878    0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    0.4047   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -0.1444    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    0.0771    0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -0.5115   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -0.1766    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528   -0.5773    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   -0.8518    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    0.5625   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    0.1327   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351    1.6570   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    1.5157   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -0.0295   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   -1.2588    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    0.2473    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549    1.1841    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -0.3055    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872   -0.0630   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -1.6185   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -0.7946   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520   -0.2750    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317    0.8980   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

PDB for HMDB0035927 (1-Nonen-4-one)

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       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    6                                                       
CONECT    6    5    8                                                       
CONECT    7    4    9                                                       
CONECT    8    6    9                                                       
CONECT    9    7    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 HMDB0035927 (1-Nonen-4-one)

COMPND    HMDB0035927
HETATM    1  C1  UNL     1       4.553  -0.432   0.091  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.977   0.211  -0.898  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.567   0.545  -1.104  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.620   0.118  -0.080  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.959  -0.488   0.908  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.151   0.405  -0.187  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.568  -0.144   0.992  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.029   0.077   1.000  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.772  -0.512  -0.149  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.248  -0.177   0.042  1.00  0.00           C  
HETATM   11  H1  UNL     1       5.653  -0.577   0.048  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.102  -0.852   0.966  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.666   0.562  -1.715  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.294   0.133  -2.118  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.535   1.657  -1.283  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.051   1.516  -0.165  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.187  -0.029  -1.146  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.379  -1.259   1.001  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.121   0.247   1.928  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.255   1.184   0.999  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.485  -0.306   1.935  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.487  -0.063  -1.128  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.718  -1.619  -0.185  1.00  0.00           H  
HETATM   24  H14 UNL     1      -4.894  -0.795  -0.617  1.00  0.00           H  
HETATM   25  H15 UNL     1      -4.552  -0.275   1.103  1.00  0.00           H  
HETATM   26  H16 UNL     1      -4.432   0.898  -0.239  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4   14   15
CONECT    4    5    5    6
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8    9   20   21
CONECT    9   10   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0035927 (1-Nonen-4-one)

CCCCCC(=O)CC=C
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INCHI for HMDB0035927 (1-Nonen-4-one)

InChI=1S/C9H16O/c1-3-5-6-8-9(10)7-4-2/h4H,2-3,5-8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Non-1-en-4-oneHMDB
Chemical FormulaC9H16O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
IUPAC Namenon-1-en-4-one
Traditional Namenon-1-en-4-one
CAS Registry Number61168-10-3
SMILES
CCCCCC(=O)CC=C
InChI Identifier
InChI=1S/C9H16O/c1-3-5-6-8-9(10)7-4-2/h4H,2-3,5-8H2,1H3
InChI KeyWDBHYTAEQAWRCQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point191.00 to 192.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility528.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.796 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.068 g/LALOGPS
logP2.95ALOGPS
logP2.98ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)16.71ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.9 m³·mol⁻¹ChemAxon
Polarizability17.12 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]+133.90131661259
DarkChem[M-H]-131.331661259
DeepCCS[M+H]+140.57330932474
DeepCCS[M-H]-138.43830932474
DeepCCS[M-2H]-174.69530932474
DeepCCS[M+Na]+149.63730932474
AllCCS[M+H]+136.432859911
AllCCS[M+H-H2O]+132.332859911
AllCCS[M+NH4]+140.332859911
AllCCS[M+Na]+141.432859911
AllCCS[M-H]-137.832859911
AllCCS[M+Na-2H]-140.132859911
AllCCS[M+HCOO]-142.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Nonen-4-oneCCCCCC(=O)CC=C1359.9Standard polar33892256
1-Nonen-4-oneCCCCCC(=O)CC=C1032.9Standard non polar33892256
1-Nonen-4-oneCCCCCC(=O)CC=C1035.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Nonen-4-one,1TMS,isomer #1C=CC=C(CCCCC)O[Si](C)(C)C1258.6Semi standard non polar33892256
1-Nonen-4-one,1TMS,isomer #1C=CC=C(CCCCC)O[Si](C)(C)C1237.8Standard non polar33892256
1-Nonen-4-one,1TMS,isomer #2C=CCC(=CCCCC)O[Si](C)(C)C1244.0Semi standard non polar33892256
1-Nonen-4-one,1TMS,isomer #2C=CCC(=CCCCC)O[Si](C)(C)C1217.5Standard non polar33892256
1-Nonen-4-one,1TBDMS,isomer #1C=CC=C(CCCCC)O[Si](C)(C)C(C)(C)C1487.8Semi standard non polar33892256
1-Nonen-4-one,1TBDMS,isomer #1C=CC=C(CCCCC)O[Si](C)(C)C(C)(C)C1430.3Standard non polar33892256
1-Nonen-4-one,1TBDMS,isomer #2C=CCC(=CCCCC)O[Si](C)(C)C(C)(C)C1472.6Semi standard non polar33892256
1-Nonen-4-one,1TBDMS,isomer #2C=CCC(=CCCCC)O[Si](C)(C)C(C)(C)C1410.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nonen-4-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9000000000-3ed1e4919896b86ee3fe2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nonen-4-one 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 - 1-Nonen-4-one 10V, Positive-QTOFsplash10-0006-1900000000-519e401d0b4da65e1a962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonen-4-one 20V, Positive-QTOFsplash10-0597-9400000000-f3a9c15b7c83e1bc50b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonen-4-one 40V, Positive-QTOFsplash10-052f-9000000000-18fdd1d62132c5895c862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonen-4-one 10V, Negative-QTOFsplash10-000i-1900000000-791e304c8f5e692729572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonen-4-one 20V, Negative-QTOFsplash10-000i-5900000000-8c9496bcebb1ee40762c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonen-4-one 40V, Negative-QTOFsplash10-001l-9100000000-ddf9f9f324fe402314e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonen-4-one 10V, Positive-QTOFsplash10-00rx-9000000000-ed5cc9a921a13792af7a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonen-4-one 20V, Positive-QTOFsplash10-014l-9000000000-7eb7c982a8e65706b51a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonen-4-one 40V, Positive-QTOFsplash10-0006-9000000000-5f44be2b4bb9447862452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonen-4-one 10V, Negative-QTOFsplash10-000i-0900000000-3935b82446085c29e6a22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonen-4-one 20V, Negative-QTOFsplash10-000j-9600000000-80cb419c8d5dd9eb6aa72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonen-4-one 40V, Negative-QTOFsplash10-066r-9000000000-c64a79565cc679bab1162021-09-23Wishart 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 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 IDFDB014723
KNApSAcK IDC00057467
Chemspider ID4934152
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428774
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1129891
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.. .