Hmdb loader

Showing metabocard for 3-Nonen-5-one (HMDB0059828)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:31:43 UTC
Update Date2023-02-21 17:29:27 UTC
HMDB IDHMDB0059828
Secondary Accession Numbers
  • HMDB59828
Metabolite Identification
Common Name3-Nonen-5-one
Description3-Nonen-5-one belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 3-Nonen-5-one is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing the enone functional group, with the structure RC(=O)CR'.
Structure
Data?1677000567
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059828 (3-Nonen-5-one)


  Mrv0541 03071314312D          

 12 11  0  0  0  0            999 V2000
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    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
    4.0954    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
    3.3809    1.1270    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
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  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
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059828 (3-Nonen-5-one)

HMDB0059828
     RDKit          3D
3-Nonen-5-one
 26 25  0  0  0  0  0  0  0  0999 V2000
   -4.1976    0.4173    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998   -0.8226   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.6806   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    0.4189    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    0.5875   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    1.6654    0.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -0.4582   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099   -0.1365   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    0.1296    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    0.4323    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2900    0.2513    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723    0.5062    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381    1.3157   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -1.6700    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064   -1.0703   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009   -1.5138   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050    1.2100    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -0.6107   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -1.4178   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -1.0245   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    0.6966   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -0.7730    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    1.0058    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    0.9671   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   -0.5096    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    1.0839    1.0776 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  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
  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 HMDB0059828 (3-Nonen-5-one)


  Mrv0541 03071314312D          

 12 11  0  0  0  0            999 V2000
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    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
    4.0954    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
    3.3809    1.1270    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
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  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
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059828

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC)=C(\[H])C(=O)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-3-5-7-9(10)8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+

> <INCHI_KEY>
FRMKAKWKXLDSSR-FNORWQNLSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.2227

> <EXACT_MASS>
140.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.713371638579666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-non-3-en-5-one

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.2834496520000003

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.62170736481651

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.945899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-non-3-en-5-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059828 (3-Nonen-5-one)

HMDB0059828
     RDKit          3D
3-Nonen-5-one
 26 25  0  0  0  0  0  0  0  0999 V2000
   -4.1976    0.4173    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998   -0.8226   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.6806   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    0.4189    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    0.5875   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    1.6654    0.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -0.4582   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099   -0.1365   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    0.1296    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    0.4323    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2900    0.2513    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723    0.5062    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381    1.3157   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -1.6700    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064   -1.0703   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009   -1.5138   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050    1.2100    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -0.6107   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -1.4178   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -1.0245   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    0.6966   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -0.7730    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    1.0058    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    0.9671   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   -0.5096    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    1.0839    1.0776 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  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
  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 HMDB0059828 (3-Nonen-5-one)

HEADER    PROTEIN                                 07-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-13         0                                  
HETATM    1  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.645   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       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       7.645  -0.206   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       6.311   3.644   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7   11                                                  
CONECT    6    4    8                                                       
CONECT    7    5    9   12                                                  
CONECT    8    6    9                                                       
CONECT    9    7    8   10                                                  
CONECT   10    9                                                            
CONECT   11    5                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0059828 (3-Nonen-5-one)

COMPND    HMDB0059828
HETATM    1  C1  UNL     1      -4.198   0.417   0.521  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.600  -0.823  -0.110  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.149  -0.681  -0.272  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.520   0.419   0.110  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.088   0.587  -0.037  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.422   1.665   0.353  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.759  -0.458  -0.623  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.210  -0.137  -0.693  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.884   0.130   0.607  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.353   0.432   0.294  1.00  0.00           C  
HETATM   11  H1  UNL     1      -5.290   0.251   0.665  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.772   0.506   1.545  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.038   1.316  -0.099  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.795  -1.670   0.597  1.00  0.00           H  
HETATM   15  H5  UNL     1      -4.106  -1.070  -1.074  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.601  -1.514  -0.719  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.105   1.210   0.544  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.407  -0.611  -1.676  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.560  -1.418  -0.103  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.717  -1.025  -1.156  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.385   0.697  -1.406  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.893  -0.773   1.247  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.507   1.006   1.136  1.00  0.00           H  
HETATM   24  H14 UNL     1       4.440   0.967  -0.667  1.00  0.00           H  
HETATM   25  H15 UNL     1       4.932  -0.510   0.181  1.00  0.00           H  
HETATM   26  H16 UNL     1       4.794   1.084   1.078  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    7
CONECT    7    8   18   19
CONECT    8    9   20   21
CONECT    9   10   22   23
CONECT   10   24   25   26
END
Download

SMILES for HMDB0059828 (3-Nonen-5-one)

[H]\C(CC)=C(\[H])C(=O)CCCC
Download

INCHI for HMDB0059828 (3-Nonen-5-one)

InChI=1S/C9H16O/c1-3-5-7-9(10)8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H16O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
IUPAC Name(3E)-non-3-en-5-one
Traditional Name(3E)-non-3-en-5-one
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(\[H])C(=O)CCCC
InChI Identifier
InChI=1S/C9H16O/c1-3-5-7-9(10)8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+
InChI KeyFRMKAKWKXLDSSR-FNORWQNLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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 Solubility0.6 g/LALOGPS
logP2.86ALOGPS
logP3.28ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.95 m³·mol⁻¹ChemAxon
Polarizability17.71 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]+140.05630932474
DeepCCS[M-H]-137.73930932474
DeepCCS[M-2H]-172.13530932474
DeepCCS[M+Na]+146.26330932474
AllCCS[M+H]+135.732859911
AllCCS[M+H-H2O]+131.532859911
AllCCS[M+NH4]+139.632859911
AllCCS[M+Na]+140.732859911
AllCCS[M-H]-138.132859911
AllCCS[M+Na-2H]-140.432859911
AllCCS[M+HCOO]-143.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Nonen-5-one[H]\C(CC)=C(\[H])C(=O)CCCC1412.3Standard polar33892256
3-Nonen-5-one[H]\C(CC)=C(\[H])C(=O)CCCC1025.9Standard non polar33892256
3-Nonen-5-one[H]\C(CC)=C(\[H])C(=O)CCCC1030.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Nonen-5-one,1TMS,isomer #1CC/C=C/C(=CCCC)O[Si](C)(C)C1309.8Semi standard non polar33892256
3-Nonen-5-one,1TMS,isomer #1CC/C=C/C(=CCCC)O[Si](C)(C)C1273.2Standard non polar33892256
3-Nonen-5-one,1TMS,isomer #1CC/C=C/C(=CCCC)O[Si](C)(C)C1345.4Standard polar33892256
3-Nonen-5-one,1TBDMS,isomer #1CC/C=C/C(=CCCC)O[Si](C)(C)C(C)(C)C1549.6Semi standard non polar33892256
3-Nonen-5-one,1TBDMS,isomer #1CC/C=C/C(=CCCC)O[Si](C)(C)C(C)(C)C1449.5Standard non polar33892256
3-Nonen-5-one,1TBDMS,isomer #1CC/C=C/C(=CCCC)O[Si](C)(C)C(C)(C)C1521.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nonen-5-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4u-9300000000-5dea1b5832a15f7914332017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nonen-5-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 - 3-Nonen-5-one 10V, Positive-QTOFsplash10-0006-0900000000-b92527724b4fcb6ef8822017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonen-5-one 20V, Positive-QTOFsplash10-0006-9600000000-2ff2f22cb03d4e63ff492017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonen-5-one 40V, Positive-QTOFsplash10-052f-9000000000-97457f57aa44d9d2b1ef2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonen-5-one 10V, Negative-QTOFsplash10-000i-1900000000-0be54afb3f3580414dba2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonen-5-one 20V, Negative-QTOFsplash10-000i-4900000000-ebcaf3afcb3440b9096f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonen-5-one 40V, Negative-QTOFsplash10-053f-9100000000-634c65862f07e6ac091b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonen-5-one 10V, Negative-QTOFsplash10-000i-0900000000-82ad66d2708409309a542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonen-5-one 20V, Negative-QTOFsplash10-052r-9400000000-49493996c8dd1ee0ed612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonen-5-one 40V, Negative-QTOFsplash10-0159-9000000000-4f5c5918d2a114afa6c62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonen-5-one 10V, Positive-QTOFsplash10-000f-9100000000-888d3603726588ec22e72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonen-5-one 20V, Positive-QTOFsplash10-053r-9000000000-c8de31a848f612324e8b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonen-5-one 40V, Positive-QTOFsplash10-055f-9000000000-4feb36e87175b26bb74b2021-09-24Wishart 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 (predicted from logP)
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5367759
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 ReferencesNot Available